[CP2K-user] [CP2K:17432] CP2K freeze

SALVATORE LABONIA salvatore.labonia at gmail.com
Wed Aug 3 12:39:46 UTC 2022


Hello,

cp2k 8.2 was compiled using EasyBuild

I attach some output from regression test


Regards

Salvatore


Il 03/08/2022 13:34, Krack Matthias (PSI) ha scritto:
>
> Hi Salvatore
>
> You can add the keyword TRACE 
> <https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/GLOBAL.html#TRACE> 
> (or TRACE_MASTER 
> <https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/GLOBAL.html#list_TRACE_MASTER> 
> to trace only the MPI root process) in the &GLOBAL section of the CP2K 
> input to get a more detailed output.
>
> Does the run freeze for any kind of CP2K input? How did you compile 
> CP2K? Could you run the regression test successfully? It is difficult 
> to make any suggestion without further information.
>
> Best
>
> Matthias
>
> *From: *"cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of 
> Salvatore Labonia <salvatore.labonia at gmail.com>
> *Reply to: *"cp2k at googlegroups.com" <cp2k at googlegroups.com>
> *Date: *Wednesday, 3 August 2022 at 12:35
> *To: *"cp2k at googlegroups.com" <cp2k at googlegroups.com>
> *Subject: *[CP2K:17431] CP2K freeze
>
> Hello,
>
> we are facing freeze using CP2K on our HPC cluster.
>
> We have totally 94 Dell server but running cp2k v9.1 compiled with 
> intel compiler and linked with intel mpi library, customer is 
> experiencing running freeze.
>
> No matter the number or the type of involved nodes.
>
> The freeze happens randomly, not at the same interaction number, even 
> using the same running command and the same dataset for input.
>
> Looking at processes status on nodes when freeze occurs, they seem to 
> be running, using CPU but, if we try to attach to any process (and 
> forked children of course), we can see that they all are sitting on a 
> wait system call for data coming (orout going) from (to) a pipe.
>
> No other systems call are run by processes…
>
> Slurm thinks that job is still running.
>
> Killing one of the stuck processes causes the death of orher processes 
> and finally slurm realizes that job has crashed.
>
> Is this behaviour usual in same circumstances (and therefore customer 
> has something to do to avoid it) or could it be caused by some other 
> reason (cp2k compilation, mpi version, intel compilers version)?
>
> Is there any way to have a debugging execution of cp2k/mpi with a more 
> or less verbose output in order to understand at which point/call does 
> the freeze happen?
>
>  Regards
>
> Salvatore
>
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Summary of the regression tester run from 2022-06-04_11-08-32 using local psmp 
Number of FAILED  tests 66
Number of WRONG   tests 15
Number of CORRECT tests 3376
Total number of   tests 3457
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/root/TEST-local-psmp-2022-06-04_11-08-32/QS/regtest-mp2-lr/H2O-mp2-gpw-lr.inp.out : 
 ENERGY| Total FORCE_EVAL : ref = -16.964068900743456 new = -16.964157811107029  
 relative error :   5.24107147e-06 >  numerical tolerance = 1e-8  
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/root/TEST-local-psmp-2022-06-04_11-08-32/QS/regtest-embed/H2O_H2_pbe.inp.out

 Speed of light in vacuum [m/s]                             2.99792458000000E+08
 Magnetic constant or permeability of vacuum [N/A**2]       1.25663706143592E-06
 Electric constant or permittivity of vacuum [F/m]          8.85418781762039E-12
 Planck constant (h) [J*s]                                  6.62606896000000E-34
 Planck constant (h-bar) [J*s]                              1.05457162825177E-34
 Elementary charge [C]                                      1.60217648700000E-19
 Electron mass [kg]                                         9.10938215000000E-31
 Electron g factor [ ]                                     -2.00231930436220E+00
 Proton mass [kg]                                           1.67262163700000E-27
 Fine-structure constant                                    7.29735253760000E-03
 Rydberg constant [1/m]                                     1.09737315685270E+07
 Avogadro constant [1/mol]                                  6.02214179000000E+23
 Boltzmann constant [J/K]                                   1.38065040000000E-23
 Atomic mass unit [kg]                                      1.66053878200000E-27
 Bohr radius [m]                                            5.29177208590000E-11

 *** Conversion factors ***

 [u] -> [a.u.]                                              1.82288848426455E+03
 [Angstrom] -> [Bohr] = [a.u.]                              1.88972613288564E+00
 [a.u.] = [Bohr] -> [Angstrom]                              5.29177208590000E-01
 [a.u.] -> [s]                                              2.41888432650478E-17
 [a.u.] -> [fs]                                             2.41888432650478E-02
 [a.u.] -> [J]                                              4.35974393937059E-18
 [a.u.] -> [N]                                              8.23872205491840E-08
 [a.u.] -> [K]                                              3.15774647902944E+05
 [a.u.] -> [kJ/mol]                                         2.62549961709828E+03
 [a.u.] -> [kcal/mol]                                       6.27509468713739E+02
 [a.u.] -> [Pa]                                             2.94210107994716E+13
 [a.u.] -> [bar]                                            2.94210107994716E+08
 [a.u.] -> [atm]                                            2.90362800883016E+08
 [a.u.] -> [eV]                                             2.72113838565563E+01
 [a.u.] -> [Hz]                                             6.57968392072181E+15
 [a.u.] -> [1/cm] (wave numbers)                            2.19474631370540E+05
 [a.u./Bohr**2] -> [1/cm]                                   5.14048714338585E+03
 
 EMBED_ENV| Number of created MPI groups:                                      1
 EMBED_ENV| Task to group correspondence:
  (   0 :    0)  (   1 :    0)  (   2 :    0)  (   3 :    0)

 CELL_TOP| Volume [angstrom^3]:                                       125.000000
 CELL_TOP| Vector a [angstrom     5.000     0.000     0.000   |a| =     5.000000
 CELL_TOP| Vector b [angstrom     0.000     5.000     0.000   |b| =     5.000000
 CELL_TOP| Vector c [angstrom     0.000     0.000     5.000   |c| =     5.000000
 CELL_TOP| Angle (b,c), alpha [degree]:                                90.000000
 CELL_TOP| Angle (a,c), beta  [degree]:                                90.000000
 CELL_TOP| Angle (a,b), gamma [degree]:                                90.000000
 CELL_TOP| Numerically orthorhombic:                                         YES
 
 GENERATE|  Preliminary Number of Bonds generated:                             0
 GENERATE|  Achieved consistency in connectivity generation.

 CELL| Volume [angstrom^3]:                                           125.000000
 CELL| Vector a [angstrom]:       5.000     0.000     0.000   |a| =     5.000000
 CELL| Vector b [angstrom]:       0.000     5.000     0.000   |b| =     5.000000
 CELL| Vector c [angstrom]:       0.000     0.000     5.000   |c| =     5.000000
 CELL| Angle (b,c), alpha [degree]:                                    90.000000
 CELL| Angle (a,c), beta  [degree]:                                    90.000000
 CELL| Angle (a,b), gamma [degree]:                                    90.000000
 CELL| Numerically orthorhombic:                                             YES

 CELL_REF| Volume [angstrom^3]:                                       125.000000
 CELL_REF| Vector a [angstrom     5.000     0.000     0.000   |a| =     5.000000
 CELL_REF| Vector b [angstrom     0.000     5.000     0.000   |b| =     5.000000
 CELL_REF| Vector c [angstrom     0.000     0.000     5.000   |c| =     5.000000
 CELL_REF| Angle (b,c), alpha [degree]:                                90.000000
 CELL_REF| Angle (a,c), beta  [degree]:                                90.000000
 CELL_REF| Angle (a,b), gamma [degree]:                                90.000000
 CELL_REF| Numerically orthorhombic:                                         YES


 MOLECULE KIND INFORMATION


 All atoms are their own molecule, skipping detailed information

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 0 PID 134515 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 1 PID 134516 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 2 PID 134517 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 3 PID 134518 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================
EXIT CODE:  255  MEANING:  RUNTIME FAIL
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/root/TEST-local-psmp-2022-06-04_11-08-32/QS/regtest-embed/H2O_H2_pbe_mp2.inp.out
 [a.u.] -> [eV]                                             2.72113838565563E+01
 [a.u.] -> [Hz]                                             6.57968392072181E+15
 [a.u.] -> [1/cm] (wave numbers)                            2.19474631370540E+05
 [a.u./Bohr**2] -> [1/cm]                                   5.14048714338585E+03
 
 EMBED_ENV| Number of created MPI groups:                                      1
 EMBED_ENV| Task to group correspondence:
  (   0 :    0)  (   1 :    0)  (   2 :    0)  (   3 :    0)

 CELL_TOP| Volume [angstrom^3]:                                       125.000000
 CELL_TOP| Vector a [angstrom     5.000     0.000     0.000   |a| =     5.000000
 CELL_TOP| Vector b [angstrom     0.000     5.000     0.000   |b| =     5.000000
 CELL_TOP| Vector c [angstrom     0.000     0.000     5.000   |c| =     5.000000
 CELL_TOP| Angle (b,c), alpha [degree]:                                90.000000
 CELL_TOP| Angle (a,c), beta  [degree]:                                90.000000
 CELL_TOP| Angle (a,b), gamma [degree]:                                90.000000
 CELL_TOP| Numerically orthorhombic:                                         YES


 SUBCELL GRID  INFO FOR THE NONBONDED NEIGHBOR LISTS

    NUMBER OF SUBCELLS             ::                   2         2         2
    NUMBER OF PERIODIC      IMAGES ::                   1         1         1
    NUMBER OF INTERACTING SUBCELLS ::                   2         2         2
 
 GENERATE|  Preliminary Number of Bonds generated:                             0
 GENERATE|  Achieved consistency in connectivity generation.

 CELL| Volume [angstrom^3]:                                           125.000000
 CELL| Vector a [angstrom]:       5.000     0.000     0.000   |a| =     5.000000
 CELL| Vector b [angstrom]:       0.000     5.000     0.000   |b| =     5.000000
 CELL| Vector c [angstrom]:       0.000     0.000     5.000   |c| =     5.000000
 CELL| Angle (b,c), alpha [degree]:                                    90.000000
 CELL| Angle (a,c), beta  [degree]:                                    90.000000
 CELL| Angle (a,b), gamma [degree]:                                    90.000000
 CELL| Numerically orthorhombic:                                             YES

 CELL_REF| Volume [angstrom^3]:                                       125.000000
 CELL_REF| Vector a [angstrom     5.000     0.000     0.000   |a| =     5.000000
 CELL_REF| Vector b [angstrom     0.000     5.000     0.000   |b| =     5.000000
 CELL_REF| Vector c [angstrom     0.000     0.000     5.000   |c| =     5.000000
 CELL_REF| Angle (b,c), alpha [degree]:                                90.000000
 CELL_REF| Angle (a,c), beta  [degree]:                                90.000000
 CELL_REF| Angle (a,b), gamma [degree]:                                90.000000
 CELL_REF| Numerically orthorhombic:                                         YES


 MOLECULE KIND INFORMATION


 All atoms are their own molecule, skipping detailed information

 DISTRIBUTION OF THE MOLECULES                    Process    Number of molecules
                                                        0                      1
                                                        1                      1
                                                        2                      2
                                                        3                      1
                                                      Sum                      5

  Process   Kind   Local molecules (global indices)
        0      1         1
               2
               3
               4
               5

 DISTRIBUTION OF THE PARTICLES                    Process    Number of particles
                                                        0                      1
                                                        1                      1
                                                        2                      2
                                                        3                      1
                                                      Sum                      5

  Process   Kind   Local particles (global indices)
        0      1        1
               2

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 0 PID 149715 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 1 PID 149716 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 2 PID 149717 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 3 PID 149718 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================
EXIT CODE:  255  MEANING:  RUNTIME FAIL
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/root/TEST-local-psmp-2022-06-04_11-08-32/QS/regtest-embed/H2O_H2_pbe_rpa_restart.inp.out
 Proton mass [kg]                                           1.67262163700000E-27
 Fine-structure constant                                    7.29735253760000E-03
 Rydberg constant [1/m]                                     1.09737315685270E+07
 Avogadro constant [1/mol]                                  6.02214179000000E+23
 Boltzmann constant [J/K]                                   1.38065040000000E-23
 Atomic mass unit [kg]                                      1.66053878200000E-27
 Bohr radius [m]                                            5.29177208590000E-11

 *** Conversion factors ***

 [u] -> [a.u.]                                              1.82288848426455E+03
 [Angstrom] -> [Bohr] = [a.u.]                              1.88972613288564E+00
 [a.u.] = [Bohr] -> [Angstrom]                              5.29177208590000E-01
 [a.u.] -> [s]                                              2.41888432650478E-17
 [a.u.] -> [fs]                                             2.41888432650478E-02
 [a.u.] -> [J]                                              4.35974393937059E-18
 [a.u.] -> [N]                                              8.23872205491840E-08
 [a.u.] -> [K]                                              3.15774647902944E+05
 [a.u.] -> [kJ/mol]                                         2.62549961709828E+03
 [a.u.] -> [kcal/mol]                                       6.27509468713739E+02
 [a.u.] -> [Pa]                                             2.94210107994716E+13
 [a.u.] -> [bar]                                            2.94210107994716E+08
 [a.u.] -> [atm]                                            2.90362800883016E+08
 [a.u.] -> [eV]                                             2.72113838565563E+01
 [a.u.] -> [Hz]                                             6.57968392072181E+15
 [a.u.] -> [1/cm] (wave numbers)                            2.19474631370540E+05
 [a.u./Bohr**2] -> [1/cm]                                   5.14048714338585E+03
 
 EMBED_ENV| Number of created MPI groups:                                      1
 EMBED_ENV| Task to group correspondence:
  (   0 :    0)  (   1 :    0)  (   2 :    0)  (   3 :    0)

 CELL_TOP| Volume [angstrom^3]:                                       125.000000
 CELL_TOP| Vector a [angstrom     5.000     0.000     0.000   |a| =     5.000000
 CELL_TOP| Vector b [angstrom     0.000     5.000     0.000   |b| =     5.000000
 CELL_TOP| Vector c [angstrom     0.000     0.000     5.000   |c| =     5.000000
 CELL_TOP| Angle (b,c), alpha [degree]:                                90.000000
 CELL_TOP| Angle (a,c), beta  [degree]:                                90.000000
 CELL_TOP| Angle (a,b), gamma [degree]:                                90.000000
 CELL_TOP| Numerically orthorhombic:                                         YES


 SUBCELL GRID  INFO FOR THE NONBONDED NEIGHBOR LISTS

    NUMBER OF SUBCELLS             ::                   2         2         2
    NUMBER OF PERIODIC      IMAGES ::                   1         1         1
    NUMBER OF INTERACTING SUBCELLS ::                   2         2         2
 
 GENERATE|  Preliminary Number of Bonds generated:                             0
 GENERATE|  Achieved consistency in connectivity generation.

 CELL| Volume [angstrom^3]:                                           125.000000
 CELL| Vector a [angstrom]:       5.000     0.000     0.000   |a| =     5.000000
 CELL| Vector b [angstrom]:       0.000     5.000     0.000   |b| =     5.000000
 CELL| Vector c [angstrom]:       0.000     0.000     5.000   |c| =     5.000000
 CELL| Angle (b,c), alpha [degree]:                                    90.000000
 CELL| Angle (a,c), beta  [degree]:                                    90.000000
 CELL| Angle (a,b), gamma [degree]:                                    90.000000
 CELL| Numerically orthorhombic:                                             YES

 CELL_REF| Volume [angstrom^3]:                                       125.000000
 CELL_REF| Vector a [angstrom     5.000     0.000     0.000   |a| =     5.000000
 CELL_REF| Vector b [angstrom     0.000     5.000     0.000   |b| =     5.000000
 CELL_REF| Vector c [angstrom     0.000     0.000     5.000   |c| =     5.000000
 CELL_REF| Angle (b,c), alpha [degree]:                                90.000000
 CELL_REF| Angle (a,c), beta  [degree]:                                90.000000
 CELL_REF| Angle (a,b), gamma [degree]:                                90.000000
 CELL_REF| Numerically orthorhombic:                                         YES


 MOLECULE KIND INFORMATION


 All atoms are their own molecule, skipping detailed information

 DISTRIBUTION OF THE MOLECULES                    Process    Number of molecules
                                                        0                      1
                                                        1                      1
                                                        2                      2
                                                        3                      1
                                                      Sum                      5

  Process   Kind   Local molecules (global indices)
        0      1         1
               2
               3
               4
               5

 DISTRIBUTION OF THE PARTICLES                    Process    Number of particles
                                                        0                      1
                                                        1                      1
                                                        2                      2
                                                        3                      1
                                                      Sum                      5

  Process   Kind   Local particles (global indices)
        0      1        1
               2
Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE:  1  MEANING:  RUNTIME FAIL
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/root/TEST-local-psmp-2022-06-04_11-08-32/QS/regtest-embed/H_H_pbe_pbe0_singlet_roks.inp.out

 Speed of light in vacuum [m/s]                             2.99792458000000E+08
 Magnetic constant or permeability of vacuum [N/A**2]       1.25663706143592E-06
 Electric constant or permittivity of vacuum [F/m]          8.85418781762039E-12
 Planck constant (h) [J*s]                                  6.62606896000000E-34
 Planck constant (h-bar) [J*s]                              1.05457162825177E-34
 Elementary charge [C]                                      1.60217648700000E-19
 Electron mass [kg]                                         9.10938215000000E-31
 Electron g factor [ ]                                     -2.00231930436220E+00
 Proton mass [kg]                                           1.67262163700000E-27
 Fine-structure constant                                    7.29735253760000E-03
 Rydberg constant [1/m]                                     1.09737315685270E+07
 Avogadro constant [1/mol]                                  6.02214179000000E+23
 Boltzmann constant [J/K]                                   1.38065040000000E-23
 Atomic mass unit [kg]                                      1.66053878200000E-27
 Bohr radius [m]                                            5.29177208590000E-11

 *** Conversion factors ***

 [u] -> [a.u.]                                              1.82288848426455E+03
 [Angstrom] -> [Bohr] = [a.u.]                              1.88972613288564E+00
 [a.u.] = [Bohr] -> [Angstrom]                              5.29177208590000E-01
 [a.u.] -> [s]                                              2.41888432650478E-17
 [a.u.] -> [fs]                                             2.41888432650478E-02
 [a.u.] -> [J]                                              4.35974393937059E-18
 [a.u.] -> [N]                                              8.23872205491840E-08
 [a.u.] -> [K]                                              3.15774647902944E+05
 [a.u.] -> [kJ/mol]                                         2.62549961709828E+03
 [a.u.] -> [kcal/mol]                                       6.27509468713739E+02
 [a.u.] -> [Pa]                                             2.94210107994716E+13
 [a.u.] -> [bar]                                            2.94210107994716E+08
 [a.u.] -> [atm]                                            2.90362800883016E+08
 [a.u.] -> [eV]                                             2.72113838565563E+01
 [a.u.] -> [Hz]                                             6.57968392072181E+15
 [a.u.] -> [1/cm] (wave numbers)                            2.19474631370540E+05
 [a.u./Bohr**2] -> [1/cm]                                   5.14048714338585E+03
 
 EMBED_ENV| Number of created MPI groups:                                      1
 EMBED_ENV| Task to group correspondence:
  (   0 :    0)  (   1 :    0)  (   2 :    0)  (   3 :    0)

 CELL_TOP| Volume [angstrom^3]:                                       125.000000
 CELL_TOP| Vector a [angstrom     5.000     0.000     0.000   |a| =     5.000000
 CELL_TOP| Vector b [angstrom     0.000     5.000     0.000   |b| =     5.000000
 CELL_TOP| Vector c [angstrom     0.000     0.000     5.000   |c| =     5.000000
 CELL_TOP| Angle (b,c), alpha [degree]:                                90.000000
 CELL_TOP| Angle (a,c), beta  [degree]:                                90.000000
 CELL_TOP| Angle (a,b), gamma [degree]:                                90.000000
 CELL_TOP| Numerically orthorhombic:                                         YES
 
 GENERATE|  Preliminary Number of Bonds generated:                             0
 GENERATE|  Achieved consistency in connectivity generation.

 CELL| Volume [angstrom^3]:                                           125.000000
 CELL| Vector a [angstrom]:       5.000     0.000     0.000   |a| =     5.000000
 CELL| Vector b [angstrom]:       0.000     5.000     0.000   |b| =     5.000000
 CELL| Vector c [angstrom]:       0.000     0.000     5.000   |c| =     5.000000
 CELL| Angle (b,c), alpha [degree]:                                    90.000000
 CELL| Angle (a,c), beta  [degree]:                                    90.000000
 CELL| Angle (a,b), gamma [degree]:                                    90.000000
 CELL| Numerically orthorhombic:                                             YES

 CELL_REF| Volume [angstrom^3]:                                       125.000000
 CELL_REF| Vector a [angstrom     5.000     0.000     0.000   |a| =     5.000000
 CELL_REF| Vector b [angstrom     0.000     5.000     0.000   |b| =     5.000000
 CELL_REF| Vector c [angstrom     0.000     0.000     5.000   |c| =     5.000000
 CELL_REF| Angle (b,c), alpha [degree]:                                90.000000
 CELL_REF| Angle (a,c), beta  [degree]:                                90.000000
 CELL_REF| Angle (a,b), gamma [degree]:                                90.000000
 CELL_REF| Numerically orthorhombic:                                         YES


 MOLECULE KIND INFORMATION


 All atoms are their own molecule, skipping detailed information

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===================================================================================
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===================================================================================
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===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 3 PID 165797 RUNNING AT wn68
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===================================================================================
EXIT CODE:  255  MEANING:  RUNTIME FAIL
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/root/TEST-local-psmp-2022-06-04_11-08-32/QS/regtest-mp2-grad/H2O_grad_mme.inp.out : 
 ENERGY| Total FORCE_EVAL : ref = -16.766973106034889 new = -16.766973179928158  
 relative error :   4.40707262e-09 >  numerical tolerance = 4e-09  
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/root/TEST-local-psmp-2022-06-04_11-08-32/QS/regtest-gpw-4/H2O-debug-5.inp.out : 
 DIPOLE : CheckSum  = : ref = -0.535129866059 new = -0.535129784297E+00  
 relative error :   1.52789104e-07 >  numerical tolerance = 4e-10  
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/root/TEST-local-psmp-2022-06-04_11-08-32/QS/regtest-gpw-4/H2O-debug-6.inp.out : 
 DIPOLE : CheckSum  = : ref = -0.535125994114 new = -0.535125912352E+00  
 relative error :   1.52790209e-07 >  numerical tolerance = 4e-10  
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
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/root/TEST-local-psmp-2022-06-04_11-08-32/QS/regtest-gpw-5/si7c_broy_gapw_a04_restart.inp.out
 RS_GRID|   Bounds   3            -18      17                Points:          36
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          2
 RS_GRID|   Bounds   1            -10       9                Points:          20
 RS_GRID|   Bounds   2            -10       9                Points:          20
 RS_GRID|   Bounds   3            -10       9                Points:          20
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          3
 RS_GRID|   Bounds   1             -6       5                Points:          12
 RS_GRID|   Bounds   2             -6       5                Points:          12
 RS_GRID|   Bounds   3             -6       5                Points:          12
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          4
 RS_GRID|   Bounds   1             -4       3                Points:           8
 RS_GRID|   Bounds   2             -4       3                Points:           8
 RS_GRID|   Bounds   3             -4       3                Points:           8
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 Number of electrons:                                                         32
 Number of occupied orbitals:                                                 16
 Number of molecular orbitals:                                                36

 Number of orbital functions:                                                104
 Number of independent orbital functions:                                    104

 Extrapolation method: initial_guess

 MO| EIGENVALUES AND OCCUPATION NUMBERS AFTER SCF STEP 0
 MO|
 MO|  Index      Eigenvalue [a.u.]        Eigenvalue [eV]             Occupation
 MO|      1              -0.264209              -7.189492               2.000000
 MO|      2              -0.147784              -4.021399               2.000000
 MO|      3              -0.119311              -3.246626               2.000000
 MO|      4              -0.119311              -3.246626               2.000000
 MO|      5              -0.109271              -2.973410               2.000000
 MO|      6              -0.109270              -2.973394               2.000000
 MO|      7              -0.109270              -2.973394               2.000000
 MO|      8               0.064343               1.750849               1.998571
 MO|      9               0.064343               1.750850               1.998571
 MO|     10               0.064343               1.750850               1.998571
 MO|     11               0.078923               2.147597               1.996416
 MO|     12               0.078923               2.147597               1.996416
 MO|     13               0.078923               2.147602               1.996416
 MO|     14               0.168574               4.587123               1.318838
 MO|     15               0.170219               4.631882               1.271435
 MO|     16               0.170219               4.631882               1.271435
 MO|     17               0.170220               4.631912               1.271403
 MO|     18               0.215949               5.876278               0.177128
 MO|     19               0.215949               5.876278               0.177128
 MO|     20               0.216906               5.902315               0.167612
 MO|     21               0.216906               5.902315               0.167612
 MO|     22               0.216907               5.902342               0.167602
 MO|     23               0.265577               7.226705               0.008425
 MO|     24               0.272429               7.413174               0.005473
 MO|     25               0.272430               7.413195               0.005473
 MO|     26               0.272430               7.413195               0.005473
 MO|     27               0.467571              12.723258               0.000000
 MO|     28               0.467571              12.723258               0.000000
 MO|     29               0.467571              12.723261               0.000000
 MO|     30               0.503431              13.699051               0.000000
 MO|     31               0.503431              13.699051               0.000000
 MO|     32               0.548040              14.912923               0.000000
 MO|     33               0.548040              14.912927               0.000000
 MO|     34               0.548040              14.912927               0.000000
 MO|     35               0.600650              16.344510               0.000000
 MO|     36               0.616494              16.775668               0.000000
 MO| Sum:                                                              32.000000
 MO| E(Fermi):            0.000000 a.u.          0.000000 eV


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===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
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===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
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===================================================================================
EXIT CODE:  255  MEANING:  RUNTIME FAIL
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/root/TEST-local-psmp-2022-06-04_11-08-32/QS/regtest-ot/H2O-geo-ot-mols.inp.out
 PW_GRID| Volume element (a.u.^3)  0.5399E-01     Volume (a.u.^3)      2915.2805
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                            13500.0       13500       13500
 PW_GRID|   G-Rays                                 225.0         225         225
 PW_GRID|   Real Space Points                    13500.0       13500       13500

 PW_GRID| Information for grid number                                          3
 PW_GRID| Number of the reference grid                                         1
 PW_GRID| Grid distributed over                                     4 processors
 PW_GRID| Real space group dimensions                                     4    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     11.1
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -18      17                Points:          36
 PW_GRID|   Bounds   2             -9       8                Points:          18
 PW_GRID|   Bounds   3             -9       8                Points:          18
 PW_GRID| Volume element (a.u.^3)  0.2499         Volume (a.u.^3)      2915.2805
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             2916.0        2952        2880
 PW_GRID|   G-Rays                                  81.0          82          80
 PW_GRID|   Real Space Points                     2916.0        2916        2916

 PW_GRID| Information for grid number                                          4
 PW_GRID| Number of the reference grid                                         1
 PW_GRID| Grid distributed over                                     4 processors
 PW_GRID| Real space group dimensions                                     4    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      3.7
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -10       9                Points:          20
 PW_GRID|   Bounds   2             -4       4                Points:           9
 PW_GRID|   Bounds   3             -4       4                Points:           9
 PW_GRID| Volume element (a.u.^3)   1.800         Volume (a.u.^3)      2915.2805
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              405.0         420         400
 PW_GRID|   G-Rays                                  20.2          21          20
 PW_GRID|   Real Space Points                      405.0         405         405

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                          1
 RS_GRID|   Bounds   1            -54      53                Points:         108
 RS_GRID|   Bounds   2            -27      26                Points:          54
 RS_GRID|   Bounds   3            -27      26                Points:          54
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          2
 RS_GRID|   Bounds   1            -30      29                Points:          60
 RS_GRID|   Bounds   2            -15      14                Points:          30
 RS_GRID|   Bounds   3            -15      14                Points:          30
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          3
 RS_GRID|   Bounds   1            -18      17                Points:          36
 RS_GRID|   Bounds   2             -9       8                Points:          18
 RS_GRID|   Bounds   3             -9       8                Points:          18
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          4
 RS_GRID|   Bounds   1            -10       9                Points:          20
 RS_GRID|   Bounds   2             -4       4                Points:           9
 RS_GRID|   Bounds   3             -4       4                Points:           9
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 BFGS| Use rational function optimization for step estimation:                NO
 BFGS| Use model Hessian for initial guess:                                  YES
 BFGS| Restart Hessian:                                                       NO
 BFGS| Trust radius:                                                       0.472

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===================================================================================

===================================================================================
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===================================================================================
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===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
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===================================================================================
EXIT CODE:  255  MEANING:  RUNTIME FAIL
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/root/TEST-local-psmp-2022-06-04_11-08-32/Fist/regtest-opt/cell_opt_direct_bfgs.inp.out
 PW_GRID| Real space group dimensions                                     4    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      6.8
 PW_GRID| spherical cutoff:                                                  YES
 PW_GRID| Grid points within cutoff                                          819
 PW_GRID|   Bounds   1            -16      15                Points:          32
 PW_GRID|   Bounds   2            -16      15                Points:          32
 PW_GRID|   Bounds   3            -16      15                Points:          32
 PW_GRID| Volume element (a.u.^3)  0.5931E-01     Volume (a.u.^3)      1943.3548
 PW_GRID| Grid span                                                    HALFSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              204.8         212         191
 PW_GRID|   G-Rays                                  63.8          64          63
 PW_GRID|   Real Space Points                     8192.0        8192        8192

 RS_GRID| Information for grid number                                          1
 RS_GRID|   Bounds   1            -16      15                Points:          32
 RS_GRID|   Bounds   2            -16      15                Points:          32
 RS_GRID|   Bounds   3            -16      15                Points:          32
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                          3
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  14.0          14          14

 CELL_OPT| Pressure tolerance [bar]:                                         1.0
 CELL_OPT| Keep angles between the cell vectors:                              NO
 CELL_OPT| Keep cell symmetry:                                                NO
 CELL_OPT| Constraint:                                                      NONE

 BFGS| Use rational function optimization for step estimation:                NO
 BFGS| Use model Hessian for initial guess:                                   NO
 BFGS| Restart Hessian:                                                       NO
 BFGS| Trust radius:                                                       0.472

 *******************************************************************************
 ***                     STARTING   CELL   OPTIMIZATION                      ***
 ***                                   BFGS                                  ***
 *******************************************************************************

 CELL| Volume [angstrom^3]:                                           287.975467
 CELL| Vector a [angstrom]:       4.951     0.000     0.000   |a| =     4.951000
 CELL| Vector b [angstrom]:       2.475     4.288     0.000   |b| =     4.951000
 CELL| Vector c [angstrom]:       0.000     0.000    13.566   |c| =    13.565600
 CELL| Angle (b,c), alpha [degree]:                                    90.000000
 CELL| Angle (a,c), beta  [degree]:                                    90.000000
 CELL| Angle (a,b), gamma [degree]:                                    60.000000
 CELL| Numerically orthorhombic:                                              NO

 ENERGY| Total FORCE_EVAL ( FIST ) energy [a.u.]:            -34.633458677020258

 STRESS| Analytical stress tensor [GPa]
 STRESS|                        x                   y                   z
 STRESS|      x       -5.04789876308E+01  -8.24638814541E-05  -5.18606140093E-10
 STRESS|      y       -8.24638814541E-05  -5.04788920886E+01   3.64032149424E-09
 STRESS|      z       -5.18606140093E-10   3.64032149424E-09  -3.04453244657E+01
 STRESS| 1/3 Trace                                            -4.38010680617E+01
 STRESS| Determinant                                          -7.75784427584E+04

 STRESS| Eigenvectors and eigenvalues of the analytical stress tensor [GPa]
 STRESS|                        1                   2                   3
 STRESS| Eigenvalues  -5.04790351611E+01  -5.04788445582E+01  -3.04453244657E+01
 STRESS|      x           0.866389903380     -0.499368136070     -0.000000000026
 STRESS|      y           0.499368136070      0.866389903380      0.000000000182
 STRESS|      z          -0.000000000068     -0.000000000170      1.000000000000

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =       -34.6334586770
  Internal Pressure [bar]    =   -438010.6806167542
  Used time                  =                0.005
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

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=   RANK 1 PID 319842 RUNNING AT wn68
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EXIT CODE:  255  MEANING:  RUNTIME FAIL
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 SPLINE_INFO| Generating 3 splines for NONBONDED interactions 
              Due to 2 different atomic kinds
  ...1  ...2  ...3
 SPLINE_INFO| Number of unique splines computed:            3
 SPLINE_INFO| Done

 *** WARNING in cryssym.F:165 :: Symmetry library SPGLIB not available ***


 Crystal Symmetry Information
 SPGLIB for Crystal Symmetry Information determination is not availale

 PW_GRID| Information for grid number                                          1
 PW_GRID| Grid distributed over                                     4 processors
 PW_GRID| Real space group dimensions                                     4    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      6.8
 PW_GRID| spherical cutoff:                                                  YES
 PW_GRID| Grid points within cutoff                                          819
 PW_GRID|   Bounds   1            -16      15                Points:          32
 PW_GRID|   Bounds   2            -16      15                Points:          32
 PW_GRID|   Bounds   3            -16      15                Points:          32
 PW_GRID| Volume element (a.u.^3)  0.5931E-01     Volume (a.u.^3)      1943.3548
 PW_GRID| Grid span                                                    HALFSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              204.8         212         191
 PW_GRID|   G-Rays                                  63.8          64          63
 PW_GRID|   Real Space Points                     8192.0        8192        8192

 RS_GRID| Information for grid number                                          1
 RS_GRID|   Bounds   1            -16      15                Points:          32
 RS_GRID|   Bounds   2            -16      15                Points:          32
 RS_GRID|   Bounds   3            -16      15                Points:          32
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                          3
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  14.0          14          14

 BFGS| Use rational function optimization for step estimation:                NO
 BFGS| Use model Hessian for initial guess:                                   NO
 BFGS| Restart Hessian:                                                       NO
 BFGS| Trust radius:                                                       0.472

 *******************************************************************************
 ***                     STARTING GEOMETRY OPTIMIZATION                      ***
 ***                                   BFGS                                  ***
 *******************************************************************************

 ENERGY| Total FORCE_EVAL ( FIST ) energy [a.u.]:            -33.536732931194344

 STRESS| Analytical stress tensor [GPa]
 STRESS|                        x                   y                   z
 STRESS|      x       -1.38973947029E+01  -8.24638813765E-05  -5.18607045596E-10
 STRESS|      y       -8.24638813765E-05  -1.38972991001E+01   3.64033906229E-09
 STRESS|      z       -5.18607045596E-10   3.64033906229E-09   8.20062813644E+00
 STRESS| 1/3 Trace                                            -6.53135522219E+00
 STRESS| Determinant                                           1.58383857323E+03

 STRESS| Eigenvectors and eigenvalues of the analytical stress tensor [GPa]
 STRESS|                        1                   2                   3
 STRESS| Eigenvalues  -1.38974422182E+01  -1.38972515848E+01   8.20062813644E+00
 STRESS|      x           0.866458584571     -0.499248957158     -0.000000000023
 STRESS|      y           0.499248957158      0.866458584571      0.000000000165
 STRESS|      z          -0.000000000062     -0.000000000154      1.000000000000

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =       -33.5367329312
  Used time                  =                0.005
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

===================================================================================
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===================================================================================
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===================================================================================
EXIT CODE:  255  MEANING:  RUNTIME FAIL
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 PW_GRID| Real space group dimensions                                     4    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      6.8
 PW_GRID| spherical cutoff:                                                  YES
 PW_GRID| Grid points within cutoff                                          819
 PW_GRID|   Bounds   1            -16      15                Points:          32
 PW_GRID|   Bounds   2            -16      15                Points:          32
 PW_GRID|   Bounds   3            -16      15                Points:          32
 PW_GRID| Volume element (a.u.^3)  0.5931E-01     Volume (a.u.^3)      1943.3548
 PW_GRID| Grid span                                                    HALFSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              204.8         212         191
 PW_GRID|   G-Rays                                  63.8          64          63
 PW_GRID|   Real Space Points                     8192.0        8192        8192

 RS_GRID| Information for grid number                                          1
 RS_GRID|   Bounds   1            -16      15                Points:          32
 RS_GRID|   Bounds   2            -16      15                Points:          32
 RS_GRID|   Bounds   3            -16      15                Points:          32
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                          3
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  14.0          14          14

 CELL_OPT| Pressure tolerance [bar]:                                         1.0
 CELL_OPT| Keep angles between the cell vectors:                              NO
 CELL_OPT| Keep cell symmetry:                                                NO
 CELL_OPT| Constraint:                                                      NONE

 BFGS| Use rational function optimization for step estimation:                NO
 BFGS| Use model Hessian for initial guess:                                   NO
 BFGS| Restart Hessian:                                                       NO
 BFGS| Trust radius:                                                       0.472

 *******************************************************************************
 ***                     STARTING   CELL   OPTIMIZATION                      ***
 ***                                   BFGS                                  ***
 *******************************************************************************

 CELL| Volume [angstrom^3]:                                           287.975467
 CELL| Vector a [angstrom]:       4.951     0.000     0.000   |a| =     4.951000
 CELL| Vector b [angstrom]:       2.475     4.288     0.000   |b| =     4.951000
 CELL| Vector c [angstrom]:       0.000     0.000    13.566   |c| =    13.565600
 CELL| Angle (b,c), alpha [degree]:                                    90.000000
 CELL| Angle (a,c), beta  [degree]:                                    90.000000
 CELL| Angle (a,b), gamma [degree]:                                    60.000000
 CELL| Numerically orthorhombic:                                              NO

 ENERGY| Total FORCE_EVAL ( FIST ) energy [a.u.]:            -33.536732931194337

 STRESS| Analytical stress tensor [GPa]
 STRESS|                        x                   y                   z
 STRESS|      x       -1.38973947029E+01  -8.24638814374E-05  -5.18611949426E-10
 STRESS|      y       -8.24638814374E-05  -1.38972991001E+01   3.64032405426E-09
 STRESS|      z       -5.18611949426E-10   3.64032405426E-09   8.20062813644E+00
 STRESS| 1/3 Trace                                            -6.53135522219E+00
 STRESS| Determinant                                           1.58383857323E+03

 STRESS| Eigenvectors and eigenvalues of the analytical stress tensor [GPa]
 STRESS|                        1                   2                   3
 STRESS| Eigenvalues  -1.38974422182E+01  -1.38972515848E+01   8.20062813644E+00
 STRESS|      x           0.866458584483     -0.499248957311     -0.000000000023
 STRESS|      y           0.499248957311      0.866458584483      0.000000000165
 STRESS|      z          -0.000000000062     -0.000000000154      1.000000000000

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =       -33.5367329312
  Internal Pressure [bar]    =    -65313.5522218727
  Used time                  =                0.005
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

===================================================================================
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EXIT CODE:  255  MEANING:  RUNTIME FAIL
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/root/TEST-local-psmp-2022-06-04_11-08-32/Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_bfgs.inp.out
 CHARGE_INFO| Total Charge of the Classical System:                     0.000000
 
 FORCEFIELD| WARNING: A non Critical ForceField parameter is missing! CP2K GOES!
 FORCEFIELD| Non critical parameters are:Urey-Bradley,Torsions,Impropers, Opbends and 1-4
 FORCEFIELD| All missing parameters will not contribute to the potential energy!
 FORCEFIELD| Activate the print key FF_INFO to have a list of missing parameters
 

 SPLINE_INFO| Generating 3 splines for NONBONDED14 interactions 
              Due to 2 different atomic kinds
  ...1  ...2  ...3
 SPLINE_INFO| Number of unique splines computed:            1
 SPLINE_INFO| Done

 SPLINE_INFO| Generating 3 splines for NONBONDED interactions 
              Due to 2 different atomic kinds
  ...1  ...2  ...3
 SPLINE_INFO| Number of unique splines computed:            3
 SPLINE_INFO| Done

 *** WARNING in cryssym.F:165 :: Symmetry library SPGLIB not available ***


 Crystal Symmetry Information
 SPGLIB for Crystal Symmetry Information determination is not availale

 PW_GRID| Information for grid number                                          1
 PW_GRID| Grid distributed over                                     4 processors
 PW_GRID| Real space group dimensions                                     4    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      6.8
 PW_GRID| spherical cutoff:                                                  YES
 PW_GRID| Grid points within cutoff                                          819
 PW_GRID|   Bounds   1            -16      15                Points:          32
 PW_GRID|   Bounds   2            -16      15                Points:          32
 PW_GRID|   Bounds   3            -16      15                Points:          32
 PW_GRID| Volume element (a.u.^3)  0.5931E-01     Volume (a.u.^3)      1943.3548
 PW_GRID| Grid span                                                    HALFSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              204.8         212         191
 PW_GRID|   G-Rays                                  63.8          64          63
 PW_GRID|   Real Space Points                     8192.0        8192        8192

 RS_GRID| Information for grid number                                          1
 RS_GRID|   Bounds   1            -16      15                Points:          32
 RS_GRID|   Bounds   2            -16      15                Points:          32
 RS_GRID|   Bounds   3            -16      15                Points:          32
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                          3
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  14.0          14          14

 CELL_OPT| Pressure tolerance [bar]:                                         1.0
 CELL_OPT| Keep angles between the cell vectors:                              NO
 CELL_OPT| Keep cell symmetry:                                                NO
 CELL_OPT| Constraint:                                                      NONE

 BFGS| Use rational function optimization for step estimation:                NO
 BFGS| Use model Hessian for initial guess:                                   NO
 BFGS| Restart Hessian:                                                       NO
 BFGS| Trust radius:                                                       0.472

 *******************************************************************************
 ***                     STARTING   CELL   OPTIMIZATION                      ***
 ***                                   BFGS                                  ***
 *******************************************************************************

 CELL| Volume [angstrom^3]:                                           287.975467
 CELL| Vector a [angstrom]:       4.951     0.000     0.000   |a| =     4.951000
 CELL| Vector b [angstrom]:       2.475     4.288     0.000   |b| =     4.951000
 CELL| Vector c [angstrom]:       0.000     0.000    13.566   |c| =    13.565600
 CELL| Angle (b,c), alpha [degree]:                                    90.000000
 CELL| Angle (a,c), beta  [degree]:                                    90.000000
 CELL| Angle (a,b), gamma [degree]:                                    60.000000
 CELL| Numerically orthorhombic:                                              NO

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/root/TEST-local-psmp-2022-06-04_11-08-32/QMMM/QS/regtest-1/H2O-qmmm-gauss-4.inp.out
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     3 P_Mix/Diag. 0.40E+00    0.0     0.38860838       -17.6147481702 -6.00E-02
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     4 P_Mix/Diag. 0.40E+00    0.0     0.23274241       -17.6496044720 -3.49E-02
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     5 P_Mix/Diag. 0.40E+00    0.0     0.13883877       -17.6701427894 -2.05E-02
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     6 P_Mix/Diag. 0.40E+00    0.0     0.08273985       -17.6823386317 -1.22E-02
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     7 DIIS/Diag.  0.87E-03    0.0     0.04864152       -17.6896127161 -7.27E-03
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     8 DIIS/Diag.  0.68E-04    0.0     0.00010916       -17.7004675165 -1.09E-02
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     9 DIIS/Diag.  0.24E-04    0.0     0.00006892       -17.7004675184 -1.86E-09
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
    10 DIIS/Diag.  0.37E-04    0.0     0.00005273       -17.7004675180  4.07E-10
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
    11 DIIS/Diag.  0.53E-05    0.0     0.00000674       -17.7004675188 -7.89E-10

  *** SCF run converged in    11 steps ***


  Electronic density on regular grids:         -8.0201914855       -0.0201914855
  Core density on regular grids:                7.9649840810       -0.0350159190
  Total charge density on r-space grids:       -0.0552074045
  Total charge density g-space grids:          -0.0552074045

  Overlap energy of the core charge distribution:               0.00000008160904
  Self energy of the core charge distribution:                -44.54061621428737
  Core Hamiltonian energy:                                     13.19263433209287
  Hartree energy:                                              17.49063525392770
  Exchange-correlation energy:                                 -4.09750527129937
  QM/MM Electrostatic energy:                                   0.25438429917450

  Total energy:                                               -17.70046751878262

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     H        1          0.462849                              0.537151
       2     H        1          0.532879                              0.467121
       3     O        2          7.004272                             -1.004272
 # Total charge                              8.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       H      1       1.000          0.362                         0.638
      2       H      1       1.000          0.391                         0.609
      3       O      2       6.000          7.266                        -1.266

  Total Charge                                                           -0.019
 !-----------------------------------------------------------------------------!
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
 QMMM| Evaluating forces on MM atoms due to the:
 QMMM| - QM/MM Coupling computed collocating the Gaussian Potential Functions.
 QMMM| QM/MM Nuclear Electrostatic Potential :                      -0.271843760
 QMMM| QMMM Total Energy (QM + QMMM electronic + QMMM nuclear):    -17.972311279
 QMMM| MM energy NOT included in the above term! Check for:  FORCE_EVAL ( QMMM )
 QMMM| that includes both QM, QMMM and MM energy terms!

 ENERGY| Total FORCE_EVAL ( QMMM ) energy [a.u.]:            -17.967768194457712

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =       -17.9677681945
  Used time                  =                0.147
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

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/root/TEST-local-psmp-2022-06-04_11-08-32/QMMM/QS/regtest-1/H2O-qmmm-gauss-11.inp.out
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     3 P_Mix/Diag. 0.40E+00    0.0     0.41609214       -17.3087084796 -3.75E-02
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     4 P_Mix/Diag. 0.40E+00    0.0     0.24729058       -17.3303920418 -2.17E-02
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     5 P_Mix/Diag. 0.40E+00    0.0     0.14693887       -17.3431264300 -1.27E-02
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     6 P_Mix/Diag. 0.40E+00    0.0     0.08722213       -17.3506744267 -7.55E-03
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     7 DIIS/Diag.  0.10E-02    0.0     0.05091398       -17.3551720161 -4.50E-03
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     8 DIIS/Diag.  0.75E-04    0.0     0.00008792       -17.3618787922 -6.71E-03
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     9 DIIS/Diag.  0.10E-04    0.0     0.00003658       -17.3618787932 -1.05E-09
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
    10 DIIS/Diag.  0.11E-04    0.0     0.00002261       -17.3618787932 -1.62E-11
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
    11 DIIS/Diag.  0.44E-05    0.0     0.00000693       -17.3618787933 -4.09E-11

  *** SCF run converged in    11 steps ***


  Electronic density on regular grids:         -8.0009243725       -0.0009243725
  Core density on regular grids:                7.9963834761       -0.0036165239
  Total charge density on r-space grids:       -0.0045408964
  Total charge density g-space grids:          -0.0045408964

  Overlap energy of the core charge distribution:               0.00000008487751
  Self energy of the core charge distribution:                -44.54061621428737
  Core Hamiltonian energy:                                     12.94274240014670
  Hartree energy:                                              18.56855748834106
  Exchange-correlation energy:                                 -4.11213708060662
  QM/MM Electrostatic energy:                                  -0.22042547175820

  Total energy:                                               -17.36187879328693

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     H        1          0.632646                              0.367354
       2     H        1          0.612152                              0.387848
       3     O        2          6.755203                             -0.755203
 # Total charge                              8.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       H      1       1.000          0.421                         0.579
      2       H      1       1.000          0.416                         0.584
      3       O      2       6.000          7.162                        -1.162

  Total Charge                                                            0.001
 !-----------------------------------------------------------------------------!
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
 QMMM| Evaluating forces on MM atoms due to the:
 QMMM| - QM/MM Coupling computed collocating the Gaussian Potential Functions.
 QMMM| QM/MM Nuclear Electrostatic Potential :                       0.209674946
 QMMM| QMMM Total Energy (QM + QMMM electronic + QMMM nuclear):    -17.152203848
 QMMM| MM energy NOT included in the above term! Check for:  FORCE_EVAL ( QMMM )
 QMMM| that includes both QM, QMMM and MM energy terms!

 ENERGY| Total FORCE_EVAL ( QMMM ) energy [a.u.]:            -17.147592649508599

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =       -17.1475926495
  Used time                  =                0.159
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

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  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     1 P_Mix/Diag. 0.40E+00    0.0     1.21154824       -17.7580804295 -1.78E+01
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     2 P_Mix/Diag. 0.40E+00    0.0     0.65207651       -17.8568310136 -9.88E-02
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     3 P_Mix/Diag. 0.40E+00    0.0     0.39063112       -17.9149362470 -5.81E-02
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     4 P_Mix/Diag. 0.40E+00    0.0     0.23598405       -17.9491746492 -3.42E-02
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     5 P_Mix/Diag. 0.40E+00    0.0     0.14225345       -17.9695410640 -2.04E-02
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     6 P_Mix/Diag. 0.40E+00    0.0     0.08574300       -17.9817132581 -1.22E-02
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     7 DIIS/Diag.  0.78E-03    0.0     0.05194939       -17.9890041244 -7.29E-03
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     8 DIIS/Diag.  0.33E-04    0.0     0.00009146       -17.9999303079 -1.09E-02
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     9 DIIS/Diag.  0.69E-05    0.0     0.00000694       -17.9999303100 -2.08E-09

  *** SCF run converged in     9 steps ***


  Electronic density on regular grids:         -8.0204656208       -0.0204656208
  Core density on regular grids:                7.9649840810       -0.0350159190
  Total charge density on r-space grids:       -0.0554815398
  Total charge density g-space grids:          -0.0554815398

  Overlap energy of the core charge distribution:               0.00000008160904
  Self energy of the core charge distribution:                -44.54061621428737
  Core Hamiltonian energy:                                     13.26382274790025
  Hartree energy:                                              17.42876842448816
  Exchange-correlation energy:                                 -4.15190534969740
  QM/MM Electrostatic energy:                                   0.00000000000000

  Total energy:                                               -17.99993030998732

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     H        1          0.487600                              0.512400
       2     H        1          0.508945                              0.491055
       3     O        2          7.003454                             -1.003454
 # Total charge                              8.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       H      1       1.000          0.373                         0.627
      2       H      1       1.000          0.386                         0.614
      3       O      2       6.000          7.260                        -1.260

  Total Charge                                                           -0.019
 !-----------------------------------------------------------------------------!
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
 QMMM| Evaluating forces on MM atoms due to the:
 QMMM| - No QM/MM Electrostatic coupling. Just Mechanical Coupling!
 QMMM| QM/MM Nuclear Electrostatic Potential :                       0.000000000
 QMMM| QMMM Total Energy (QM + QMMM electronic + QMMM nuclear):    -17.999930310
 QMMM| MM energy NOT included in the above term! Check for:  FORCE_EVAL ( QMMM )
 QMMM| that includes both QM, QMMM and MM energy terms!

 ENERGY| Total FORCE_EVAL ( QMMM ) energy [a.u.]:            -18.007095190634519

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =       -18.0070951906
  Used time                  =                0.083
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

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 RS_GRID|   Bounds   1            -16      15                Points:          32
 RS_GRID|   Bounds   2            -16      15                Points:          32
 RS_GRID|   Bounds   3            -16      15                Points:          32
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          3
 RS_GRID|   Bounds   1             -8       7                Points:          16
 RS_GRID|   Bounds   2             -8       7                Points:          16
 RS_GRID|   Bounds   3             -8       7                Points:          16
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          4
 RS_GRID|   Bounds   1             -4       3                Points:           8
 RS_GRID|   Bounds   2             -4       3                Points:           8
 RS_GRID|   Bounds   3             -4       3                Points:           8
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          5
 RS_GRID|   Bounds   1             -2       1                Points:           4
 RS_GRID|   Bounds   2             -2       1                Points:           4
 RS_GRID|   Bounds   3             -2       1                Points:           4
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 *******************************************************************************
 *******************************************************************************
 **                                                                           **
 **             #######  ##     ## ##     ## ##     ##                        **
 **            ##     ## ###   ### ###   ### ###   ###                        **
 **            ##     ## #### #### #### #### #### ####                        **
 **            ##     ## ## ### ## ## ### ## ## ### ##                        **
 **            ##  ## ## ##     ## ##     ## ##     ##                        **
 **            ##    ##  ##     ## ##     ## ##     ##  T.Laino and F.Mohamed **
 **             ##### ## ##     ## ##     ## ##     ##  2005 - 2015           **
 **                                                                           **
 **                                                     Calculation Started.. **
 *******************************************************************************
 *******************************************************************************

  Translating the system in order to center the QM fragment in the QM box.


 MODULE QM/MM first QM, then MM (0 charges):  ATOMIC COORDINATES IN angstrom

  Atom  Kind  Element       X           Y           Z          Z(eff)       Mass

       1     1 H    1    2.528596    3.000000    3.666666      1.0000       1.0079
       2     1 H    1    3.471404    3.000000    2.333333      1.0000       1.0079
       3     2 O    8    2.528596    3.000000    2.666666      6.0000      15.9994




 MODULE FIST:  ATOMIC COORDINATES IN ANGSTROM

  Atom  Kind  ATM_TYP       X           Y           Z          q(eff)       Mass

     1    1   O          0.910616    2.051938    0.325016      0.00      15.9994
     2    2   H         -0.000600    1.703178    0.544229      0.00       1.0079
     3    2   H          0.994307    2.166912   -0.664820      0.00       1.0079
     4    1   O          1.080605    5.117783    4.221761      0.00      15.9994
     5    2   H          1.027467    5.645178    5.069717      0.00       1.0079
     6    2   H          0.437992    4.352766    4.264185      0.00       1.0079
     7    3   _QM_       2.528596    3.000000    2.666666      0.00      15.9994
     8    4   _QM_       2.528596    3.000000    3.666666      0.00       1.0079
     9    4   _QM_       3.471404    3.000000    2.333333      0.00       1.0079



 BFGS| Use rational function optimization for step estimation:                NO
 BFGS| Use model Hessian for initial guess:                                  YES
 BFGS| Restart Hessian:                                                       NO
 BFGS| Trust radius:                                                       0.472

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/root/TEST-local-psmp-2022-06-04_11-08-32/Fist/regtest-12/argon_opt_cell.inp.out
    16    1   Ar         6.565540   11.371900    9.285080      0.00      39.9480
    17    1   Ar         3.282770    1.895310    0.000000      0.00      39.9480
    18    1   Ar         9.848310    1.895310    0.000000      0.00      39.9480
    19    1   Ar         3.282770    5.685920    0.000000      0.00      39.9480
    20    1   Ar         9.848310    5.685920    0.000000      0.00      39.9480
    21    1   Ar         3.282770    9.476540    0.000000      0.00      39.9480
    22    1   Ar         9.848310    9.476540    0.000000      0.00      39.9480
    23    1   Ar         3.282770    1.895310    9.285080      0.00      39.9480
    24    1   Ar         9.848310    1.895310    9.285080      0.00      39.9480
    25    1   Ar         3.282770    5.685920    9.285080      0.00      39.9480
    26    1   Ar         9.848310    5.685920    9.285080      0.00      39.9480
    27    1   Ar         3.282770    9.476540    9.285080      0.00      39.9480
    28    1   Ar         9.848310    9.476540    9.285080      0.00      39.9480
    29    1   Ar         2.188510    0.000000    3.095020      0.00      39.9480
    30    1   Ar         8.754040    0.000000    3.095020      0.00      39.9480
    31    1   Ar         2.188510    3.790610    3.095020      0.00      39.9480
    32    1   Ar         8.754040    3.790610    3.095020      0.00      39.9480
    33    1   Ar         2.188510    7.581240    3.095020      0.00      39.9480
    34    1   Ar         8.754040    7.581240    3.095020      0.00      39.9480
    35    1   Ar         2.188510   11.371900    3.095020      0.00      39.9480
    36    1   Ar         8.754040   11.371900    3.095020      0.00      39.9480
    37    1   Ar         2.188510    0.000000   12.380100      0.00      39.9480
    38    1   Ar         8.754040    0.000000   12.380100      0.00      39.9480
    39    1   Ar         2.188510    3.790610   12.380100      0.00      39.9480
    40    1   Ar         8.754040    3.790610   12.380100      0.00      39.9480
    41    1   Ar         2.188510    7.581240   12.380100      0.00      39.9480
    42    1   Ar         8.754040    7.581240   12.380100      0.00      39.9480
    43    1   Ar         2.188510   11.371900   12.380100      0.00      39.9480
    44    1   Ar         8.754040   11.371900   12.380100      0.00      39.9480
    45    1   Ar         5.471280    1.895310    3.095020      0.00      39.9480
    46    1   Ar        12.036800    1.895310    3.095020      0.00      39.9480
    47    1   Ar         5.471280    5.685920    3.095020      0.00      39.9480
    48    1   Ar        12.036800    5.685920    3.095020      0.00      39.9480
    49    1   Ar         5.471280    9.476540    3.095020      0.00      39.9480
    50    1   Ar        12.036800    9.476540    3.095020      0.00      39.9480
    51    1   Ar         5.471280    1.895310   12.380100      0.00      39.9480
    52    1   Ar        12.036800    1.895310   12.380100      0.00      39.9480
    53    1   Ar         5.471280    5.685920   12.380100      0.00      39.9480
    54    1   Ar        12.036800    5.685920   12.380100      0.00      39.9480
    55    1   Ar         5.471280    9.476540   12.380100      0.00      39.9480
    56    1   Ar        12.036800    9.476540   12.380100      0.00      39.9480
    57    1   Ar         1.094260    1.895310    6.190050      0.00      39.9480
    58    1   Ar         7.659820    1.895310    6.190050      0.00      39.9480
    59    1   Ar         1.094260    5.685920    6.190050      0.00      39.9480
    60    1   Ar         7.659820    5.685920    6.190050      0.00      39.9480
    61    1   Ar         1.094260    9.476540    6.190050      0.00      39.9480
    62    1   Ar         7.659820    9.476540    6.190050      0.00      39.9480
    63    1   Ar         4.377030    0.000000    6.190050      0.00      39.9480
    64    1   Ar        10.942600    0.000000    6.190050      0.00      39.9480
    65    1   Ar         4.377030    3.790610    6.190050      0.00      39.9480
    66    1   Ar        10.942600    3.790610    6.190050      0.00      39.9480
    67    1   Ar         4.377030    7.581240    6.190050      0.00      39.9480
    68    1   Ar        10.942600    7.581240    6.190050      0.00      39.9480
    69    1   Ar         4.377030   11.371900    6.190050      0.00      39.9480
    70    1   Ar        10.942600   11.371900    6.190050      0.00      39.9480



 CELL_OPT| Pressure tolerance [bar]:                                       100.0
 CELL_OPT| Keep angles between the cell vectors:                              NO
 CELL_OPT| Keep cell symmetry:                                                NO
 CELL_OPT| Constraint:                                                      NONE

 *******************************************************************************
 ***                     STARTING   CELL   OPTIMIZATION                      ***
 ***                           CONJUGATE GRADIENTS                           ***
 *******************************************************************************

 CELL| Volume [angstrom^3]:                                          2517.114034
 CELL| Vector a [angstrom]:      13.906     0.000     0.000   |a| =    13.905700
 CELL| Vector b [angstrom]:       0.000    12.960     0.000   |b| =    12.959500
 CELL| Vector c [angstrom]:       0.000     0.000    13.968   |c| =    13.967600
 CELL| Angle (b,c), alpha [degree]:                                    90.000000
 CELL| Angle (a,c), beta  [degree]:                                    90.000000
 CELL| Angle (a,b), gamma [degree]:                                    90.000000
 CELL| Numerically orthorhombic:                                             YES

===================================================================================
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===================================================================================
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=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
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===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
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===================================================================================
EXIT CODE:  255  MEANING:  RUNTIME FAIL
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/root/TEST-local-psmp-2022-06-04_11-08-32/Fist/regtest-12/argon_opt_cell_ks.inp.out
    16    1   Ar         6.565540   11.371900    9.285080      0.00      39.9480
    17    1   Ar         3.282770    1.895310    0.000000      0.00      39.9480
    18    1   Ar         9.848310    1.895310    0.000000      0.00      39.9480
    19    1   Ar         3.282770    5.685920    0.000000      0.00      39.9480
    20    1   Ar         9.848310    5.685920    0.000000      0.00      39.9480
    21    1   Ar         3.282770    9.476540    0.000000      0.00      39.9480
    22    1   Ar         9.848310    9.476540    0.000000      0.00      39.9480
    23    1   Ar         3.282770    1.895310    9.285080      0.00      39.9480
    24    1   Ar         9.848310    1.895310    9.285080      0.00      39.9480
    25    1   Ar         3.282770    5.685920    9.285080      0.00      39.9480
    26    1   Ar         9.848310    5.685920    9.285080      0.00      39.9480
    27    1   Ar         3.282770    9.476540    9.285080      0.00      39.9480
    28    1   Ar         9.848310    9.476540    9.285080      0.00      39.9480
    29    1   Ar         2.188510    0.000000    3.095020      0.00      39.9480
    30    1   Ar         8.754040    0.000000    3.095020      0.00      39.9480
    31    1   Ar         2.188510    3.790610    3.095020      0.00      39.9480
    32    1   Ar         8.754040    3.790610    3.095020      0.00      39.9480
    33    1   Ar         2.188510    7.581240    3.095020      0.00      39.9480
    34    1   Ar         8.754040    7.581240    3.095020      0.00      39.9480
    35    1   Ar         2.188510   11.371900    3.095020      0.00      39.9480
    36    1   Ar         8.754040   11.371900    3.095020      0.00      39.9480
    37    1   Ar         2.188510    0.000000   12.380100      0.00      39.9480
    38    1   Ar         8.754040    0.000000   12.380100      0.00      39.9480
    39    1   Ar         2.188510    3.790610   12.380100      0.00      39.9480
    40    1   Ar         8.754040    3.790610   12.380100      0.00      39.9480
    41    1   Ar         2.188510    7.581240   12.380100      0.00      39.9480
    42    1   Ar         8.754040    7.581240   12.380100      0.00      39.9480
    43    1   Ar         2.188510   11.371900   12.380100      0.00      39.9480
    44    1   Ar         8.754040   11.371900   12.380100      0.00      39.9480
    45    1   Ar         5.471280    1.895310    3.095020      0.00      39.9480
    46    1   Ar        12.036800    1.895310    3.095020      0.00      39.9480
    47    1   Ar         5.471280    5.685920    3.095020      0.00      39.9480
    48    1   Ar        12.036800    5.685920    3.095020      0.00      39.9480
    49    1   Ar         5.471280    9.476540    3.095020      0.00      39.9480
    50    1   Ar        12.036800    9.476540    3.095020      0.00      39.9480
    51    1   Ar         5.471280    1.895310   12.380100      0.00      39.9480
    52    1   Ar        12.036800    1.895310   12.380100      0.00      39.9480
    53    1   Ar         5.471280    5.685920   12.380100      0.00      39.9480
    54    1   Ar        12.036800    5.685920   12.380100      0.00      39.9480
    55    1   Ar         5.471280    9.476540   12.380100      0.00      39.9480
    56    1   Ar        12.036800    9.476540   12.380100      0.00      39.9480
    57    1   Ar         1.094260    1.895310    6.190050      0.00      39.9480
    58    1   Ar         7.659820    1.895310    6.190050      0.00      39.9480
    59    1   Ar         1.094260    5.685920    6.190050      0.00      39.9480
    60    1   Ar         7.659820    5.685920    6.190050      0.00      39.9480
    61    1   Ar         1.094260    9.476540    6.190050      0.00      39.9480
    62    1   Ar         7.659820    9.476540    6.190050      0.00      39.9480
    63    1   Ar         4.377030    0.000000    6.190050      0.00      39.9480
    64    1   Ar        10.942600    0.000000    6.190050      0.00      39.9480
    65    1   Ar         4.377030    3.790610    6.190050      0.00      39.9480
    66    1   Ar        10.942600    3.790610    6.190050      0.00      39.9480
    67    1   Ar         4.377030    7.581240    6.190050      0.00      39.9480
    68    1   Ar        10.942600    7.581240    6.190050      0.00      39.9480
    69    1   Ar         4.377030   11.371900    6.190050      0.00      39.9480
    70    1   Ar        10.942600   11.371900    6.190050      0.00      39.9480



 CELL_OPT| Pressure tolerance [bar]:                                       100.0
 CELL_OPT| Keep angles between the cell vectors:                             YES
 CELL_OPT| Keep cell symmetry:                                                NO
 CELL_OPT| Constraint:                                                      NONE

 *******************************************************************************
 ***                     STARTING   CELL   OPTIMIZATION                      ***
 ***                           CONJUGATE GRADIENTS                           ***
 *******************************************************************************

 CELL| Volume [angstrom^3]:                                          2517.114034
 CELL| Vector a [angstrom]:      13.906     0.000     0.000   |a| =    13.905700
 CELL| Vector b [angstrom]:       0.000    12.960     0.000   |b| =    12.959500
 CELL| Vector c [angstrom]:       0.000     0.000    13.968   |c| =    13.967600
 CELL| Angle (b,c), alpha [degree]:                                    90.000000
 CELL| Angle (a,c), beta  [degree]:                                    90.000000
 CELL| Angle (a,b), gamma [degree]:                                    90.000000
 CELL| Numerically orthorhombic:                                             YES

===================================================================================
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=   RANK 0 PID 477917 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

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===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
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=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================
EXIT CODE:  255  MEANING:  RUNTIME FAIL
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/root/TEST-local-psmp-2022-06-04_11-08-32/Fist/regtest-12/Si_tersoff.inp.out
 SPLINE_INFO| Generating 1 splines for NONBONDED14 interactions 
              Due to 1 different atomic kinds
  ...1
 SPLINE_INFO| Number of unique splines computed:            1
 SPLINE_INFO| Done

 SPLINE_INFO| Generating 1 splines for NONBONDED interactions 
              Due to 1 different atomic kinds
  ...1
 SPLINE_INFO| Number of unique splines computed:            1
 SPLINE_INFO| Done


 MOLECULE KIND INFORMATION


 All atoms are their own molecule, skipping detailed information


 MODULE FIST:  ATOMIC COORDINATES IN ANGSTROM

  Atom  Kind  ATM_TYP       X           Y           Z          q(eff)       Mass

     1    1   Si        -0.918226    0.990376   -0.860048      0.00      28.0855
     2    1   Si         1.479028    0.836273    0.054950      0.00      28.0855
     3    1   Si         1.925152   -1.199510    2.345385      0.00      28.0855
     4    1   Si         0.266555    2.065183    2.059274      0.00      28.0855
     5    1   Si         3.788242    1.028906   -1.015022      0.00      28.0855
     6    1   Si         6.724633    3.579114   -0.717305      0.00      28.0855
     7    1   Si         6.585233    0.503972    1.488895      0.00      28.0855
     8    1   Si         4.685992    1.994961    1.344656      0.00      28.0855
     9    1   Si         0.508713    4.242047    0.507717      0.00      28.0855
    10    1   Si         1.421388    6.497494   -0.272373      0.00      28.0855
    11    1   Si         2.622551    4.614965    1.714435      0.00      28.0855
    12    1   Si        -0.685893    5.112010    2.624594      0.00      28.0855
    13    1   Si         4.642024    4.222212    0.303866      0.00      28.0855
    14    1   Si         5.834243    6.286337    1.177939      0.00      28.0855
    15    1   Si         6.097498    3.076299    3.031547      0.00      28.0855
    16    1   Si         4.362824    6.681948    2.990362      0.00      28.0855
    17    1   Si        -0.356356   -0.550843    3.360639      0.00      28.0855
    18    1   Si         2.702525    1.284557    2.452036      0.00      28.0855
    19    1   Si         2.825242    0.471714    4.802085      0.00      28.0855
    20    1   Si         0.483768    1.627857    4.622986      0.00      28.0855
    21    1   Si         5.439686   -0.089383    4.644714      0.00      28.0855
    22    1   Si         6.064882    2.104572    5.312743      0.00      28.0855
    23    1   Si         5.368093   -0.875089    7.035699      0.00      28.0855
    24    1   Si         3.799684    3.261908    6.113692      0.00      28.0855
    25    1   Si         0.611838    4.243262    4.719472      0.00      28.0855
    26    1   Si         2.027208    6.287116    4.866782      0.00      28.0855
    27    1   Si         1.448781    2.857525    6.749409      0.00      28.0855
    28    1   Si         0.120137    7.312618    5.832985      0.00      28.0855
    29    1   Si         2.745601    3.407532    3.707231      0.00      28.0855
    30    1   Si         4.870229    4.709077    4.237339      0.00      28.0855
    31    1   Si         6.738968    5.405415    5.786823      0.00      28.0855
    32    1   Si         3.511662    5.751478    6.718400      0.00      28.0855



 CELL_OPT| Pressure tolerance [bar]:                                       100.0
 CELL_OPT| Keep angles between the cell vectors:                              NO
 CELL_OPT| Keep cell symmetry:                                                NO
 CELL_OPT| Constraint:                                                      NONE

 *******************************************************************************
 ***                     STARTING   CELL   OPTIMIZATION                      ***
 ***                           CONJUGATE GRADIENTS                           ***
 *******************************************************************************

 CELL| Volume [angstrom^3]:                                           529.361107
 CELL| Vector a [angstrom]:       8.132     0.000     0.000   |a| =     8.132142
 CELL| Vector b [angstrom]:       0.000     8.068     0.000   |b| =     8.068142
 CELL| Vector c [angstrom]:       0.000     0.000     8.068   |c| =     8.068142
 CELL| Angle (b,c), alpha [degree]:                                    90.000000
 CELL| Angle (a,c), beta  [degree]:                                    90.000000
 CELL| Angle (a,b), gamma [degree]:                                    90.000000
 CELL| Numerically orthorhombic:                                             YES

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===================================================================================
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===================================================================================
EXIT CODE:  255  MEANING:  RUNTIME FAIL
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/root/TEST-local-psmp-2022-06-04_11-08-32/QS/regtest-nonortho/graphite-stm.inp.out
                       1     1          2.000      -0.121496           -3.306073
 

 Total Electron Density at R=0:                                         0.001169
 Re-scaling the density matrix to get the right number of electrons
                  # Electrons              Trace(P)               Scaling factor
                           16                17.321                        0.924


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.15000000                  energy_gap     :    0.01000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.15E+00    0.1     0.46342940       -19.7762785815 -1.98E+01

  *** SCF run converged in     1 steps ***


  Electronic density on regular grids:        -15.9999998817        0.0000001183
  Core density on regular grids:               15.9999998598       -0.0000001402
  Total charge density on r-space grids:       -0.0000000219
  Total charge density g-space grids:          -0.0000000219

  Overlap energy of the core charge distribution:               0.00000199962367
  Self energy of the core charge distribution:                -51.75599398942438
  Core Hamiltonian energy:                                     19.37948607268514
  Hartree energy:                                              19.56730422775909
  Exchange-correlation energy:                                 -6.96707689213650

  Total energy:                                               -19.77627858149298

  outer SCF iter =    1 RMS gradient =   0.46E+00 energy =        -19.7762785815
  outer SCF loop converged in   1 iterations or    1 steps


 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     C        1          4.380843                             -0.380843
       2     C        1          3.355307                              0.644693
       3     C        1          4.727731                             -0.727731
       4     C        1          3.536119                              0.463881
 # Total charge                             16.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       C      1       4.000          4.471                        -0.471
      2       C      1       4.000          3.320                         0.680
      3       C      1       4.000          4.664                        -0.664
      4       C      1       4.000          3.545                         0.455

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!
  
  Eigenvalues of the occupied subspace spin            1
 ---------------------------------------------
      -1.03772957     -0.49782559     -0.14649516     -0.07869797
       0.23586608      0.52619026      0.93429546      0.98423417
 Fermi Energy [eV] :   26.782374
  
  Lowest Eigenvalues of the unoccupied subspace spin            1
 -----------------------------------------------------

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=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
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=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
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=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================
EXIT CODE:  255  MEANING:  RUNTIME FAIL
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/root/TEST-local-psmp-2022-06-04_11-08-32/QS/regtest-gapw-4/CO_xastpxfh_pdos.inp.out
  Core density on regular grids:               14.0000000000        0.0000000000
  Hard and soft densities (Lebedev):          -18.9826309926      -16.0842464014
  Total Rho_soft + Rho1_hard - Rho1_soft      -13.9999910853
  Total charge density (r-space):               0.0000089147
  Total Rho_soft + Rho0_soft (g-space):         0.0027737532

     1 P_Mix/Diag. 0.40E+00    0.0     0.58576347      -101.2012199713 -1.01E+02

  Trace(PS):                                   14.0000000000
  Electronic density on regular grids:        -11.0709954952        2.9290045048
  Core density on regular grids:               14.0000000000        0.0000000000
  Hard and soft densities (Lebedev):          -18.6519270941      -15.7229294467
  Total Rho_soft + Rho1_hard - Rho1_soft      -13.9999931426
  Total charge density (r-space):               0.0000068574
  Total Rho_soft + Rho0_soft (g-space):         0.0027629173

     2 P_Mix/Diag. 0.40E+00    0.0     0.34862459      -101.2017841258 -5.64E-04

  Trace(PS):                                   14.0000000000
  Electronic density on regular grids:        -11.0718564072        2.9281435928
  Core density on regular grids:               14.0000000000        0.0000000000
  Hard and soft densities (Lebedev):          -18.6838353898      -15.7557007446
  Total Rho_soft + Rho1_hard - Rho1_soft      -13.9999910524
  Total charge density (r-space):               0.0000089476
  Total Rho_soft + Rho0_soft (g-space):         0.0027679551

     3 DIIS/Diag.  0.27E+00    0.0     0.37564778      -101.2640124264 -6.22E-02

  Trace(PS):                                   14.0000000000
  Electronic density on regular grids:        -11.0729236748        2.9270763252
  Core density on regular grids:               14.0000000000        0.0000000000
  Hard and soft densities (Lebedev):          -18.7213911203      -15.7943249055
  Total Rho_soft + Rho1_hard - Rho1_soft      -13.9999898896
  Total charge density (r-space):               0.0000101104
  Total Rho_soft + Rho0_soft (g-space):         0.0027720636

     4 DIIS/Diag.  0.38E+00    0.0     0.02385960      -101.3176104470 -5.36E-02

  *** SCF run converged in     4 steps ***


  Electronic density on regular grids:        -11.0729236748        2.9270763252
  Core density on regular grids:               14.0000000000        0.0000000000
  Hard and soft densities (Lebedev):          -18.7213911203      -15.7943249055
  Total Rho_soft + Rho1_hard - Rho1_soft      -13.9999898896
  Total charge density (r-space):               0.0000101104
  Total Rho_soft + Rho0_soft (g-space):         0.0027720636

  Overlap energy of the core charge distribution:               0.00001153685579
  Self energy of the core charge distribution:               -102.02286684691975
  Core Hamiltonian energy:                                     -5.29356629435519
  Hartree energy:                                              38.49994539233195
  Exchange-correlation energy:                                 -5.89032645540321

  GAPW| Exc from hard and soft atomic rho1:                    -6.28503100497899
  GAPW| local Eh = 1 center integrals:                        -20.32577677448785

  Total energy:                                              -101.31761044695726

         Xas orbitals  for the absorbing atom     1 are written in co_tpxfh_pdos-at1_st1.rst


  Ionization potential of the excited atom:                  -11.09642972828303


  Calculation of    19 additional virtual states of the subspace complementary to the  lowest      9 states
 OT| Eigensolver reached convergence in 1 iterations

   Calculate PDOS at iteration step                                  0
 OT| Eigensolver reached convergence in 1 iterations

   Compute           19    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                  0

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 MM_DIPOLE| Dipole type                                   periodic (Berry phase)
 MM_DIPOLE| Moment [a.u.]          -0.62723980      -0.00000000      -0.48318965
 MM_DIPOLE| Moment [Debye]         -1.59428440      -0.00000000      -1.22814547
 MM_DIPOLE| Derivative [a.u.]       0.00000000       0.00000000       0.00000000

 Number of electrons:                                                          8
 Number of occupied orbitals:                                                  4
 Number of molecular orbitals:                                                 4

 Number of orbital functions:                                                  6
 Number of independent orbital functions:                                      6

 Extrapolation method: initial_guess


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 P_Mix/Diag. 0.40E+00    0.0     0.65606138       -11.0792995482 -1.11E+01
     2 P_Mix/Diag. 0.40E+00    0.0     0.42196929       -11.7182848928 -6.39E-01
     3 P_Mix/Diag. 0.40E+00    0.0     0.26683659       -12.1643863253 -4.46E-01
     4 P_Mix/Diag. 0.40E+00    0.0     0.16772054       -12.4571912599 -2.93E-01
     5 P_Mix/Diag. 0.40E+00    0.0     0.10526721       -12.6430492912 -1.86E-01
     6 P_Mix/Diag. 0.40E+00    0.0     0.07077606       -12.7587647931 -1.16E-01
     7 DIIS/Diag.  0.80E-02    0.0     0.08145970       -12.8299770605 -7.12E-02
     8 DIIS/Diag.  0.14E-02    0.0     0.00667805       -12.9404776836 -1.11E-01
     9 DIIS/Diag.  0.17E-02    0.0     0.01266317       -12.9404770762  6.07E-07
    10 DIIS/Diag.  0.41E-02    0.0     0.00788845       -12.9404465492  3.05E-05
    11 DIIS/Diag.  0.52E-03    0.0     0.00108644       -12.9404823406 -3.58E-05
    12 DIIS/Diag.  0.33E-06    0.0     0.00000061       -12.9404830271 -6.87E-07
    13 DIIS/Diag.  0.12E-06    0.0     0.00000007       -12.9404830271 -3.78E-13

  *** SCF run converged in    13 steps ***


  Core-core repulsion energy [eV]:                            145.75600938579245
  Core Hamiltonian energy [eV]:                              -586.17695027411548
  Two-electron integral energy [eV]:                          183.81108215067829
  Electronic energy [eV]:                                    -494.27140919877638
  QM/MM Electrostatic energy:                                  -0.13277719159929

  Total energy [eV]:                                         -352.12845094098770

  Atomic reference energy [eV]:                               345.99380923991043
  Heat of formation [kcal/mol]:                              -141.46820958775481


 POPULATION ANALYSIS

  # Atom   Element   Kind        Atomic population                    Net charge
       1      H         1                 0.789062                      0.210938
       2      H         1                 0.790986                      0.209014
       3      O         2                 6.419953                     -0.419953
 # Total charge                           8.000000                      0.000000


 *** WARNING in qs_scf_post_se.F:576 :: Hirshfeld charges not available ***
 *** for semi-empirical calculations!                                   ***

 QMMM| QM/MM Nuclear Electrostatic Potential :                       0.128138385
 QMMM| QMMM Total Energy (QM + QMMM electronic + QMMM nuclear):    -12.812344642
 QMMM| MM energy NOT included in the above term! Check for:  FORCE_EVAL ( QMMM )
 QMMM| that includes both QM, QMMM and MM energy terms!

 ENERGY| Total FORCE_EVAL ( QMMM ) energy [a.u.]:            -12.802997361315409

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =       -12.8029973613
  Used time                  =                0.031
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

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 MM_DIPOLE| Dipole type                                   periodic (Berry phase)
 MM_DIPOLE| Moment [a.u.]          -0.62723980      -0.00000000      -0.48318965
 MM_DIPOLE| Moment [Debye]         -1.59428440      -0.00000000      -1.22814547
 MM_DIPOLE| Derivative [a.u.]       0.00000000       0.00000000       0.00000000

 Number of electrons:                                                          8
 Number of occupied orbitals:                                                  4
 Number of molecular orbitals:                                                 4

 Number of orbital functions:                                                  6
 Number of independent orbital functions:                                      6

 Extrapolation method: initial_guess


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 P_Mix/Diag. 0.40E+00    0.0     0.65606138       -11.0792995482 -1.11E+01
     2 P_Mix/Diag. 0.40E+00    0.0     0.42196929       -11.7182848928 -6.39E-01
     3 P_Mix/Diag. 0.40E+00    0.0     0.26683659       -12.1643863253 -4.46E-01
     4 P_Mix/Diag. 0.40E+00    0.0     0.16772054       -12.4571912599 -2.93E-01
     5 P_Mix/Diag. 0.40E+00    0.0     0.10526721       -12.6430492912 -1.86E-01
     6 P_Mix/Diag. 0.40E+00    0.0     0.07077606       -12.7587647931 -1.16E-01
     7 DIIS/Diag.  0.80E-02    0.0     0.08145970       -12.8299770605 -7.12E-02
     8 DIIS/Diag.  0.14E-02    0.0     0.00667805       -12.9404776836 -1.11E-01
     9 DIIS/Diag.  0.17E-02    0.0     0.01266317       -12.9404770762  6.07E-07
    10 DIIS/Diag.  0.41E-02    0.0     0.00788845       -12.9404465492  3.05E-05
    11 DIIS/Diag.  0.52E-03    0.0     0.00108644       -12.9404823406 -3.58E-05
    12 DIIS/Diag.  0.33E-06    0.0     0.00000061       -12.9404830271 -6.87E-07
    13 DIIS/Diag.  0.12E-06    0.0     0.00000007       -12.9404830271 -3.78E-13

  *** SCF run converged in    13 steps ***


  Core-core repulsion energy [eV]:                            145.75600938579245
  Core Hamiltonian energy [eV]:                              -586.17695027411548
  Two-electron integral energy [eV]:                          183.81108215067829
  Electronic energy [eV]:                                    -494.27140919877638
  QM/MM Electrostatic energy:                                  -0.13277719159929

  Total energy [eV]:                                         -352.12845094098770

  Atomic reference energy [eV]:                               345.99380923991043
  Heat of formation [kcal/mol]:                              -141.46820958775481


 POPULATION ANALYSIS

  # Atom   Element   Kind        Atomic population                    Net charge
       1      H         1                 0.789062                      0.210938
       2      H         1                 0.790986                      0.209014
       3      O         2                 6.419953                     -0.419953
 # Total charge                           8.000000                      0.000000


 *** WARNING in qs_scf_post_se.F:576 :: Hirshfeld charges not available ***
 *** for semi-empirical calculations!                                   ***

 QMMM| QM/MM Nuclear Electrostatic Potential :                       0.128138385
 QMMM| QMMM Total Energy (QM + QMMM electronic + QMMM nuclear):    -12.812344642
 QMMM| MM energy NOT included in the above term! Check for:  FORCE_EVAL ( QMMM )
 QMMM| that includes both QM, QMMM and MM energy terms!

 ENERGY| Total FORCE_EVAL ( QMMM ) energy [a.u.]:            -12.802997361315409

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =       -12.8029973613
  Used time                  =                0.032
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

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 CELL| Volume [angstrom^3]:                                          1293.212057
 CELL| Vector a [angstrom]:      10.895     0.000     0.000   |a| =    10.894900
 CELL| Vector b [angstrom]:       0.000    10.895     0.000   |b| =    10.894900
 CELL| Vector c [angstrom]:       0.000     0.000    10.895   |c| =    10.894900
 CELL| Angle (b,c), alpha [degree]:                                    90.000000
 CELL| Angle (a,c), beta  [degree]:                                    90.000000
 CELL| Angle (a,b), gamma [degree]:                                    90.000000
 CELL| Numerically orthorhombic:                                             YES

 CELL_REF| Volume [angstrom^3]:                                      1293.212057
 CELL_REF| Vector a [angstrom    10.895     0.000     0.000   |a| =    10.894900
 CELL_REF| Vector b [angstrom     0.000    10.895     0.000   |b| =    10.894900
 CELL_REF| Vector c [angstrom     0.000     0.000    10.895   |c| =    10.894900
 CELL_REF| Angle (b,c), alpha [degree]:                                90.000000
 CELL_REF| Angle (a,c), beta  [degree]:                                90.000000
 CELL_REF| Angle (a,b), gamma [degree]:                                90.000000
 CELL_REF| Numerically orthorhombic:                                         YES

 EWALD| Summation is done by:                                               SPME
 EWALD| Alpha parameter [       ANGSTROM^-1]                              0.3500
 EWALD| Real Space Cutoff [          ANGSTROM]                            9.6398
 EWALD| G-space max. Miller index                         16        16        16
 EWALD| Spline interpolation order                                             6

 CELL_TOP| Volume [angstrom^3]:                                      1293.212057
 CELL_TOP| Vector a [angstrom    10.895     0.000     0.000   |a| =    10.894900
 CELL_TOP| Vector b [angstrom     0.000    10.895     0.000   |b| =    10.894900
 CELL_TOP| Vector c [angstrom     0.000     0.000    10.895   |c| =    10.894900
 CELL_TOP| Angle (b,c), alpha [degree]:                                90.000000
 CELL_TOP| Angle (a,c), beta  [degree]:                                90.000000
 CELL_TOP| Angle (a,b), gamma [degree]:                                90.000000
 CELL_TOP| Numerically orthorhombic:                                         YES
 CHARGE_INFO| Total Charge of the Classical System:                     0.000000
 
 FORCEFIELD| WARNING: A non Critical ForceField parameter is missing! CP2K GOES!
 FORCEFIELD| Non critical parameters are:Urey-Bradley,Torsions,Impropers, Opbends and 1-4
 FORCEFIELD| All missing parameters will not contribute to the potential energy!
 FORCEFIELD| Activate the print key FF_INFO to have a list of missing parameters
 

 SPLINE_INFO| Generating 3 splines for NONBONDED14 interactions 
              Due to 2 different atomic kinds
  ...1  ...2  ...3
 SPLINE_INFO| Number of unique splines computed:            1
 SPLINE_INFO| Done

 SPLINE_INFO| Generating 3 splines for NONBONDED interactions 
              Due to 2 different atomic kinds
  ...1  ...2  ...3
 SPLINE_INFO| Number of unique splines computed:            3
 SPLINE_INFO| Done

 BFGS| Use rational function optimization for step estimation:                NO
 BFGS| Use model Hessian for initial guess:                                  YES
 BFGS| Restart Hessian:                                                       NO
 BFGS| Trust radius:                                                       0.472

 *******************************************************************************
 ***                     STARTING GEOMETRY OPTIMIZATION                      ***
 ***                                   BFGS                                  ***
 *******************************************************************************

 ENERGY| Total FORCE_EVAL ( FIST ) energy [a.u.]:            -77.461096471995660

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =       -77.4610964720
  Used time                  =                0.033
 ---------------------------------------------------

 --------------------------
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     47      2      O          -0.000000     0.000000    -0.000514
     48      2      O          -0.000000     0.000000     0.000514
     49      1      U           0.000000     0.000000    -0.000000
     50      1      U           0.000000    -0.000000    -0.000000
     51      1      U           0.000000     0.000000    -0.000000
     52      1      U          -0.000000    -0.000000     0.000000
     53      2      O           0.000000     0.000000    -0.000514
     54      2      O          -0.000000     0.000000     0.000514
     55      2      O           0.000000    -0.000000     0.000514
     56      2      O           0.000000     0.000000     0.000514
     57      2      O           0.000000     0.000000    -0.000514
     58      2      O           0.000000     0.000000    -0.000514
     59      2      O           0.000000    -0.000000    -0.000514
     60      2      O           0.000000    -0.000000     0.000514
     61      1      U           0.000000    -0.000000     0.000000
     62      1      U           0.000000     0.000000    -0.000000
     63      1      U           0.000000     0.000000    -0.000000
     64      1      U          -0.000000    -0.000000     0.000000
     65      2      O          -0.000000    -0.000000    -0.000514
     66      2      O          -0.000000     0.000000     0.000514
     67      2      O           0.000000    -0.000000     0.000514
     68      2      O           0.000000     0.000000     0.000514
     69      2      O           0.000000    -0.000000    -0.000514
     70      2      O           0.000000     0.000000    -0.000514
     71      2      O           0.000000    -0.000000    -0.000514
     72      2      O           0.000000    -0.000000     0.000514
     73      1      U           0.000000     0.000000     0.000000
     74      1      U           0.000000    -0.000000    -0.000000
     75      1      U          -0.000000     0.000000    -0.000000
     76      1      U           0.000000     0.000000    -0.000000
     77      2      O          -0.000000    -0.000000    -0.000514
     78      2      O          -0.000000    -0.000000     0.000514
     79      2      O          -0.000000     0.000000     0.000514
     80      2      O           0.000000    -0.000000     0.000514
     81      2      O          -0.000000     0.000000    -0.000514
     82      2      O           0.000000    -0.000000    -0.000514
     83      2      O          -0.000000    -0.000000    -0.000514
     84      2      O          -0.000000    -0.000000     0.000514
     85      1      U           0.000000     0.000000     0.000000
     86      1      U           0.000000    -0.000000    -0.000000
     87      1      U          -0.000000     0.000000    -0.000000
     88      1      U           0.000000     0.000000     0.000000
     89      2      O          -0.000000    -0.000000    -0.000514
     90      2      O          -0.000000    -0.000000     0.000514
     91      2      O          -0.000000    -0.000000     0.000514
     92      2      O          -0.000000    -0.000000     0.000514
     93      2      O          -0.000000     0.000000    -0.000514
     94      2      O           0.000000    -0.000000    -0.000514
     95      2      O          -0.000000     0.000000    -0.000514
     96      2      O          -0.000000    -0.000000     0.000514
 SUM OF ATOMIC FORCES          -0.000000     0.000000    -0.000000     0.000000

 STRESS| Analytical stress tensor [GPa]
 STRESS|                        x                   y                   z
 STRESS|      x       -1.32984267068E+00   2.28825874500E+00   2.22452289206E-15
 STRESS|      y        2.28825874500E+00  -1.32984267068E+00   3.65094345562E-15
 STRESS|      z        2.22452289206E-15   3.65094345562E-15  -1.45893654521E+00
 STRESS| 1/3 Trace                                            -1.37287396219E+00
 STRESS| Determinant                                           5.05907628540E+00

 STRESS| Eigenvectors and eigenvalues of the analytical stress tensor [GPa]
 STRESS|                        1                   2                   3
 STRESS| Eigenvalues  -3.61810141568E+00  -1.45893654521E+00   9.58416074322E-01
 STRESS|      x           0.707106781187     -0.000000000000      0.707106781187
 STRESS|      y          -0.707106781187     -0.000000000000      0.707106781187
 STRESS|      z           0.000000000000      1.000000000000      0.000000000000

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =       -77.4482475656
  Used time                  =                0.034
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

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/root/TEST-local-psmp-2022-06-04_11-08-32/Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-bfgs.inp.out
     49      1      U           0.000000     0.000000    -0.000000
     50      1      U           0.000000    -0.000000    -0.000000
     51      1      U           0.000000    -0.000000    -0.000000
     52      1      U          -0.000000    -0.000000     0.000000
     53      2      O          -0.000000    -0.000000    -0.013957
     54      2      O           0.000000    -0.000000     0.013957
     55      2      O           0.000000     0.000000     0.013957
     56      2      O           0.000000     0.000000     0.013957
     57      2      O           0.000000     0.000000    -0.013957
     58      2      O           0.000000     0.000000    -0.013957
     59      2      O           0.000000    -0.000000    -0.013957
     60      2      O           0.000000    -0.000000     0.013957
     61      1      U           0.000000     0.000000     0.000000
     62      1      U           0.000000    -0.000000    -0.000000
     63      1      U           0.000000     0.000000    -0.000000
     64      1      U          -0.000000    -0.000000     0.000000
     65      2      O          -0.000000    -0.000000    -0.013957
     66      2      O           0.000000    -0.000000     0.013957
     67      2      O           0.000000     0.000000     0.013957
     68      2      O           0.000000     0.000000     0.013957
     69      2      O           0.000000     0.000000    -0.013957
     70      2      O           0.000000     0.000000    -0.013957
     71      2      O           0.000000    -0.000000    -0.013957
     72      2      O           0.000000    -0.000000     0.013957
     73      1      U           0.000000     0.000000     0.000000
     74      1      U           0.000000    -0.000000    -0.000000
     75      1      U          -0.000000     0.000000    -0.000000
     76      1      U           0.000000     0.000000     0.000000
     77      2      O          -0.000000    -0.000000    -0.013957
     78      2      O          -0.000000    -0.000000     0.013957
     79      2      O          -0.000000     0.000000     0.013957
     80      2      O           0.000000    -0.000000     0.013957
     81      2      O          -0.000000     0.000000    -0.013957
     82      2      O           0.000000    -0.000000    -0.013957
     83      2      O          -0.000000    -0.000000    -0.013957
     84      2      O          -0.000000     0.000000     0.013957
     85      1      U          -0.000000     0.000000     0.000000
     86      1      U           0.000000    -0.000000    -0.000000
     87      1      U          -0.000000     0.000000    -0.000000
     88      1      U           0.000000     0.000000     0.000000
     89      2      O           0.000000     0.000000    -0.013957
     90      2      O          -0.000000    -0.000000     0.013957
     91      2      O          -0.000000     0.000000     0.013957
     92      2      O           0.000000    -0.000000     0.013957
     93      2      O          -0.000000     0.000000    -0.013957
     94      2      O           0.000000    -0.000000    -0.013957
     95      2      O           0.000000     0.000000    -0.013957
     96      2      O           0.000000     0.000000     0.013957
 SUM OF SHELL FORCES            0.000000    -0.000000     0.000000     0.000000

 GRAND TOTAL FORCE              0.000000     0.000000     0.000000     0.000000

 STRESS| Analytical stress tensor [GPa]
 STRESS|                        x                   y                   z
 STRESS|      x        2.72516305697E-02   3.55950063851E+00   7.85197916504E-15
 STRESS|      y        3.55950063851E+00   2.72516305694E-02   9.99034150434E-15
 STRESS|      z        7.85197916504E-15   9.99034150434E-15  -1.73997104750E-01
 STRESS| 1/3 Trace                                            -3.98312812037E-02
 STRESS| Determinant                                           2.20442189230E+00

 STRESS| Eigenvectors and eigenvalues of the analytical stress tensor [GPa]
 STRESS|                        1                   2                   3
 STRESS| Eigenvalues  -3.53224900795E+00  -1.73997104750E-01   3.58675226908E+00
 STRESS|      x          -0.707106781187     -0.000000000000      0.707106781187
 STRESS|      y           0.707106781187     -0.000000000000      0.707106781187
 STRESS|      z          -0.000000000000      1.000000000000      0.000000000000

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -118.5221931467
  Used time                  =                0.012
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 0 PID 629085 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 1 PID 629086 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 2 PID 629087 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
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=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================
EXIT CODE:  255  MEANING:  RUNTIME FAIL
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/root/TEST-local-psmp-2022-06-04_11-08-32/SE/regtest-2-2/Pt-cis-2xpet3Cl2.inp.out
    11 OT DIIS     0.15E+00    0.0     0.00260576      -114.4663191315 -1.25E-02
    12 OT DIIS     0.15E+00    0.0     0.00222863      -114.4827567941 -1.64E-02
    13 OT DIIS     0.15E+00    0.0     0.00205254      -114.4895774651 -6.82E-03
    14 OT DIIS     0.15E+00    0.0     0.00161408      -114.4999018454 -1.03E-02
    15 OT DIIS     0.15E+00    0.0     0.00133106      -114.5037580108 -3.86E-03
    16 OT DIIS     0.15E+00    0.0     0.00106430      -114.5080865059 -4.33E-03
    17 OT DIIS     0.15E+00    0.0     0.00101414      -114.5096537640 -1.57E-03
    18 OT DIIS     0.15E+00    0.0     0.00078033      -114.5113307321 -1.68E-03
    19 OT DIIS     0.15E+00    0.0     0.00068093      -114.5123256741 -9.95E-04
    20 OT DIIS     0.15E+00    0.0     0.00058329      -114.5131299042 -8.04E-04

  Leaving inner SCF loop after reaching    20 steps.


  Core-core repulsion energy [eV]:                          21957.98826140562596
  Core Hamiltonian energy [eV]:                             -5075.27798595187323
  Two-electron integral energy [eV]:                       -39997.54201978443598
  Electronic energy [eV]:                                  -25074.04899584409213

  Total energy [eV]:                                        -3116.06073443846481

  Atomic reference energy [eV]:                              3112.15300829284843
  Heat of formation [kcal/mol]:                               -90.11431283468330

  outer SCF iter =    2 RMS gradient =   0.58E-03 energy =       -114.5131299042

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : NONE
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    0.0     0.00061991      -114.5135918505 -4.62E-04
     2 OT DIIS     0.15E+00    0.0     0.00065691      -114.5139077919 -3.16E-04
     3 OT DIIS     0.15E+00    0.0     0.00052127      -114.5140542003 -1.46E-04
     4 OT DIIS     0.15E+00    0.0     0.00048639      -114.5148950536 -8.41E-04
     5 OT DIIS     0.15E+00    0.0     0.00028636      -114.5153526837 -4.58E-04
     6 OT DIIS     0.15E+00    0.0     0.00027881      -114.5155596149 -2.07E-04
     7 OT DIIS     0.15E+00    0.0     0.00015290      -114.5158273588 -2.68E-04
     8 OT DIIS     0.15E+00    0.0     0.00009901      -114.5158573076 -2.99E-05

  *** SCF run converged in     8 steps ***


  Core-core repulsion energy [eV]:                          21957.98826140562596
  Core Hamiltonian energy [eV]:                             -5075.60986027291528
  Two-electron integral energy [eV]:                       -39997.02670398581540
  Electronic energy [eV]:                                  -25074.12321226582208

  Total energy [eV]:                                        -3116.13495086019702

  Atomic reference energy [eV]:                              3112.15300829284843
  Heat of formation [kcal/mol]:                               -91.82578431355377

  outer SCF iter =    3 RMS gradient =   0.99E-04 energy =       -114.5158573076
  outer SCF loop converged in   3 iterations or   48 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -114.515873969001973

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -114.5158739690
  Used time                  =                0.631
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 0 PID 659248 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 1 PID 659249 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 2 PID 659250 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 3 PID 659251 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================
EXIT CODE:  255  MEANING:  RUNTIME FAIL
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/root/TEST-local-psmp-2022-06-04_11-08-32/SE/regtest-2-2/Pt-cis-2xpet3Cl2-si.inp.out
    11 OT DIIS     0.15E+00    0.0     0.00260576      -114.4663191348 -1.25E-02
    12 OT DIIS     0.15E+00    0.0     0.00222863      -114.4827567974 -1.64E-02
    13 OT DIIS     0.15E+00    0.0     0.00205254      -114.4895774686 -6.82E-03
    14 OT DIIS     0.15E+00    0.0     0.00161408      -114.4999018490 -1.03E-02
    15 OT DIIS     0.15E+00    0.0     0.00133106      -114.5037580145 -3.86E-03
    16 OT DIIS     0.15E+00    0.0     0.00106430      -114.5080865097 -4.33E-03
    17 OT DIIS     0.15E+00    0.0     0.00101414      -114.5096537678 -1.57E-03
    18 OT DIIS     0.15E+00    0.0     0.00078033      -114.5113307360 -1.68E-03
    19 OT DIIS     0.15E+00    0.0     0.00068093      -114.5123256779 -9.95E-04
    20 OT DIIS     0.15E+00    0.0     0.00058329      -114.5131299081 -8.04E-04

  Leaving inner SCF loop after reaching    20 steps.


  Core-core repulsion energy [eV]:                          21957.98826140562596
  Core Hamiltonian energy [eV]:                             -5075.27798581021671
  Two-electron integral energy [eV]:                       -39997.54202028075815
  Electronic energy [eV]:                                  -25074.04899595059760

  Total energy [eV]:                                        -3116.06073454497027

  Atomic reference energy [eV]:                              3112.15300829284843
  Heat of formation [kcal/mol]:                               -90.11431529076192

  outer SCF iter =    2 RMS gradient =   0.58E-03 energy =       -114.5131299081

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : NONE
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    0.0     0.00061991      -114.5135918544 -4.62E-04
     2 OT DIIS     0.15E+00    0.0     0.00065691      -114.5139077958 -3.16E-04
     3 OT DIIS     0.15E+00    0.0     0.00052127      -114.5140542043 -1.46E-04
     4 OT DIIS     0.15E+00    0.0     0.00048639      -114.5148950576 -8.41E-04
     5 OT DIIS     0.15E+00    0.0     0.00028636      -114.5153526876 -4.58E-04
     6 OT DIIS     0.15E+00    0.0     0.00027881      -114.5155596189 -2.07E-04
     7 OT DIIS     0.15E+00    0.0     0.00015290      -114.5158273628 -2.68E-04
     8 OT DIIS     0.15E+00    0.0     0.00009901      -114.5158573116 -2.99E-05

  *** SCF run converged in     8 steps ***


  Core-core repulsion energy [eV]:                          21957.98826140562596
  Core Hamiltonian energy [eV]:                             -5075.60986015133403
  Two-electron integral energy [eV]:                       -39997.02670444535033
  Electronic energy [eV]:                                  -25074.12321237401193

  Total energy [eV]:                                        -3116.13495096838233

  Atomic reference energy [eV]:                              3112.15300829284843
  Heat of formation [kcal/mol]:                               -91.82578680836977

  outer SCF iter =    3 RMS gradient =   0.99E-04 energy =       -114.5158573116
  outer SCF loop converged in   3 iterations or   48 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -114.515873972977374

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -114.5158739730
  Used time                  =                0.633
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 0 PID 675359 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 1 PID 675360 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 2 PID 675361 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 3 PID 675362 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================
EXIT CODE:  255  MEANING:  RUNTIME FAIL
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/root/TEST-local-psmp-2022-06-04_11-08-32/SE/regtest-2-2/Pt-cis-2xpet3Cl2-si-noc.inp.out
    11 OT DIIS     0.15E+00    0.0     0.00260576      -114.4663191315 -1.25E-02
    12 OT DIIS     0.15E+00    0.0     0.00222863      -114.4827567941 -1.64E-02
    13 OT DIIS     0.15E+00    0.0     0.00205254      -114.4895774651 -6.82E-03
    14 OT DIIS     0.15E+00    0.0     0.00161408      -114.4999018454 -1.03E-02
    15 OT DIIS     0.15E+00    0.0     0.00133106      -114.5037580108 -3.86E-03
    16 OT DIIS     0.15E+00    0.0     0.00106430      -114.5080865059 -4.33E-03
    17 OT DIIS     0.15E+00    0.0     0.00101414      -114.5096537640 -1.57E-03
    18 OT DIIS     0.15E+00    0.0     0.00078033      -114.5113307321 -1.68E-03
    19 OT DIIS     0.15E+00    0.0     0.00068093      -114.5123256741 -9.95E-04
    20 OT DIIS     0.15E+00    0.0     0.00058329      -114.5131299042 -8.04E-04

  Leaving inner SCF loop after reaching    20 steps.


  Core-core repulsion energy [eV]:                          21957.98826140562596
  Core Hamiltonian energy [eV]:                             -5075.27798595187323
  Two-electron integral energy [eV]:                       -39997.54201978443598
  Electronic energy [eV]:                                  -25074.04899584409213

  Total energy [eV]:                                        -3116.06073443846481

  Atomic reference energy [eV]:                              3112.15300829284843
  Heat of formation [kcal/mol]:                               -90.11431283468330

  outer SCF iter =    2 RMS gradient =   0.58E-03 energy =       -114.5131299042

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : NONE
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    0.0     0.00061991      -114.5135918505 -4.62E-04
     2 OT DIIS     0.15E+00    0.0     0.00065691      -114.5139077919 -3.16E-04
     3 OT DIIS     0.15E+00    0.0     0.00052127      -114.5140542003 -1.46E-04
     4 OT DIIS     0.15E+00    0.0     0.00048639      -114.5148950536 -8.41E-04
     5 OT DIIS     0.15E+00    0.0     0.00028636      -114.5153526837 -4.58E-04
     6 OT DIIS     0.15E+00    0.0     0.00027881      -114.5155596149 -2.07E-04
     7 OT DIIS     0.15E+00    0.0     0.00015290      -114.5158273588 -2.68E-04
     8 OT DIIS     0.15E+00    0.0     0.00009901      -114.5158573076 -2.99E-05

  *** SCF run converged in     8 steps ***


  Core-core repulsion energy [eV]:                          21957.98826140562596
  Core Hamiltonian energy [eV]:                             -5075.60986027291528
  Two-electron integral energy [eV]:                       -39997.02670398581540
  Electronic energy [eV]:                                  -25074.12321226582208

  Total energy [eV]:                                        -3116.13495086019702

  Atomic reference energy [eV]:                              3112.15300829284843
  Heat of formation [kcal/mol]:                               -91.82578431355377

  outer SCF iter =    3 RMS gradient =   0.99E-04 energy =       -114.5158573076
  outer SCF loop converged in   3 iterations or   48 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -114.515873969001973

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -114.5158739690
  Used time                  =                0.641
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 0 PID 690568 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 1 PID 690569 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 2 PID 690570 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 3 PID 690571 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================
EXIT CODE:  255  MEANING:  RUNTIME FAIL
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/root/TEST-local-psmp-2022-06-04_11-08-32/QS/regtest-gapw-1/CH3SH_xastpfh_overlap.inp.out
  Electronic density on regular grids:        -14.9810719069       11.0189280931
  Core density on regular grids:               26.0000000000        0.0000000000
  Hard and soft densities (Lebedev):          -34.0968620794      -24.0779344297
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.9999995565
  Total charge density (r-space):               1.0000004435
  Total Rho_soft + Rho0_soft (g-space):         1.0000004040

     7 DIIS/Diag.  0.30E-02    0.1     0.03599276      -430.5191599546 -2.85E-05

         Xas orbitals  for the absorbing atom     1 are written in CH3SH_xastpfh_overlap-at1_st1.rst


  Trace(PS):                                   25.0000000000
  Electronic density on regular grids:        -14.9811380568       11.0188619432
  Core density on regular grids:               26.0000000000        0.0000000000
  Hard and soft densities (Lebedev):          -34.0935207729      -24.0746592727
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.9999995569
  Total charge density (r-space):               1.0000004431
  Total Rho_soft + Rho0_soft (g-space):         1.0000004033

     8 DIIS/Diag.  0.14E-02    0.1     0.02309416      -430.5191091498  5.08E-05

         Xas orbitals  for the absorbing atom     1 are written in CH3SH_xastpfh_overlap-at1_st1.rst


  Trace(PS):                                   25.0000000000
  Electronic density on regular grids:        -14.9811622157       11.0188377843
  Core density on regular grids:               26.0000000000        0.0000000000
  Hard and soft densities (Lebedev):          -34.0941080841      -24.0752707431
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.9999995568
  Total charge density (r-space):               1.0000004432
  Total Rho_soft + Rho0_soft (g-space):         1.0000004033

     9 DIIS/Diag.  0.61E-03    0.1     0.01809868      -430.5190860406  2.31E-05

         Xas orbitals  for the absorbing atom     1 are written in CH3SH_xastpfh_overlap-at1_st1.rst


  Trace(PS):                                   25.0000000000
  Electronic density on regular grids:        -14.9811085055       11.0188914945
  Core density on regular grids:               26.0000000000        0.0000000000
  Hard and soft densities (Lebedev):          -34.0936261176      -24.0747350665
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.9999995566
  Total charge density (r-space):               1.0000004434
  Total Rho_soft + Rho0_soft (g-space):         1.0000004035

    10 DIIS/Diag.  0.52E-03    0.1     0.00429789      -430.5190793629  6.68E-06

  *** SCF run NOT converged ***


  Electronic density on regular grids:        -14.9811085055       11.0188914945
  Core density on regular grids:               26.0000000000        0.0000000000
  Hard and soft densities (Lebedev):          -34.0936261176      -24.0747350665
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.9999995566
  Total charge density (r-space):               1.0000004434
  Total Rho_soft + Rho0_soft (g-space):         1.0000004035

  Overlap energy of the core charge distribution:               0.00000280990525
  Self energy of the core charge distribution:               -206.69813458336881
  Core Hamiltonian energy:                                   -228.12008032355590
  Hartree energy:                                              61.90047007764402
  Exchange-correlation energy:                                 -6.25808819107071

  GAPW| Exc from hard and soft atomic rho1:                   -23.13088535026741
  GAPW| local Eh = 1 center integrals:                        -28.21236380220066

  Total energy:                                              -430.51907936291428

         Xas orbitals  for the absorbing atom     1 are written in CH3SH_xastpfh_overlap-at1_st1.rst


  Ionization potential of the excited atom:                   -6.97766164914765


  Calculation of    20 additional virtual states of the subspace complementary to the  lowest     14 states

===================================================================================
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===================================================================================
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===================================================================================

===================================================================================
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===================================================================================
EXIT CODE:  255  MEANING:  RUNTIME FAIL
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/root/TEST-local-psmp-2022-06-04_11-08-32/QS/regtest-gapw-1/CH3SH_xastpfh_list.inp.out
  Electronic density on regular grids:        -14.9810806638       11.0189193362
  Core density on regular grids:               26.0000000000        0.0000000000
  Hard and soft densities (Lebedev):          -34.0966941845      -24.0777752918
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.9999995565
  Total charge density (r-space):               1.0000004435
  Total Rho_soft + Rho0_soft (g-space):         1.0000004025

     7 DIIS/Diag.  0.28E-02    0.1     0.03132919      -430.5191349866 -1.34E-05

         Xas orbitals  for the absorbing atom     1 are written in CH3SH_xastpfh_list-at1_st1.rst


  Trace(PS):                                   25.0000000000
  Electronic density on regular grids:        -14.9811178045       11.0188821955
  Core density on regular grids:               26.0000000000        0.0000000000
  Hard and soft densities (Lebedev):          -34.0934289435      -24.0745471912
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.9999995568
  Total charge density (r-space):               1.0000004432
  Total Rho_soft + Rho0_soft (g-space):         1.0000004027

     8 DIIS/Diag.  0.12E-02    0.1     0.02114707      -430.5191009084  3.41E-05

         Xas orbitals  for the absorbing atom     1 are written in CH3SH_xastpfh_list-at1_st1.rst


  Trace(PS):                                   25.0000000000
  Electronic density on regular grids:        -14.9811862910       11.0188137090
  Core density on regular grids:               26.0000000000        0.0000000000
  Hard and soft densities (Lebedev):          -34.0938708597      -24.0750575939
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.9999995569
  Total charge density (r-space):               1.0000004431
  Total Rho_soft + Rho0_soft (g-space):         1.0000004030

     9 DIIS/Diag.  0.64E-03    0.1     0.01380683      -430.5190837536  1.72E-05

         Xas orbitals  for the absorbing atom     1 are written in CH3SH_xastpfh_list-at1_st1.rst


  Trace(PS):                                   25.0000000000
  Electronic density on regular grids:        -14.9811029489       11.0188970511
  Core density on regular grids:               26.0000000000        0.0000000000
  Hard and soft densities (Lebedev):          -34.0936709935      -24.0747743859
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.9999995565
  Total charge density (r-space):               1.0000004435
  Total Rho_soft + Rho0_soft (g-space):         1.0000004035

    10 DIIS/Diag.  0.57E-03    0.1     0.00428462      -430.5190789688  4.78E-06

  *** SCF run NOT converged ***


  Electronic density on regular grids:        -14.9811029489       11.0188970511
  Core density on regular grids:               26.0000000000        0.0000000000
  Hard and soft densities (Lebedev):          -34.0936709935      -24.0747743859
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.9999995565
  Total charge density (r-space):               1.0000004435
  Total Rho_soft + Rho0_soft (g-space):         1.0000004035

  Overlap energy of the core charge distribution:               0.00000280990525
  Self energy of the core charge distribution:               -206.69813458336881
  Core Hamiltonian energy:                                   -228.12011788347019
  Hartree energy:                                              61.90052332810923
  Exchange-correlation energy:                                 -6.25807008283205

  GAPW| Exc from hard and soft atomic rho1:                   -23.13087489950501
  GAPW| local Eh = 1 center integrals:                        -28.21240765761702

  Total energy:                                              -430.51907896877856

         Xas orbitals  for the absorbing atom     1 are written in CH3SH_xastpfh_list-at1_st1.rst


  Ionization potential of the excited atom:                   -6.97763873180484


  Calculation of    20 additional virtual states of the subspace complementary to the  lowest     14 states

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===================================================================================
EXIT CODE:  255  MEANING:  RUNTIME FAIL
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/root/TEST-local-psmp-2022-06-04_11-08-32/QS/regtest-gapw-1/CO_xastpfh_gsot.inp.out
  Core density on regular grids:               14.0000000000        0.0000000000
  Hard and soft densities (Lebedev):          -17.2047795266      -14.2227054446
  Total Rho_soft + Rho1_hard - Rho1_soft      -12.9985636126
  Total charge density (r-space):               1.0014363874
  Total Rho_soft + Rho0_soft (g-space):         1.4299585004

     8 P_Mix/Diag. 0.40E+00    0.0     0.43374636       -87.6168885595 -1.14E-02

         Xas orbitals  for the absorbing atom     1 are written in CO_xastpfh_gsot-at1_st1.rst


************************************************************************
 WARNING: rho0 calculated on the local grid is  :                      0.11034352E+02
          rho0 calculated on the global grid is :                      0.11464298E+02
          bad integration
************************************************************************


  Trace(PS):                                   13.0000000000
  Electronic density on regular grids:        -10.0315773929        3.9684226071
  Core density on regular grids:               14.0000000000        0.0000000000
  Hard and soft densities (Lebedev):          -17.3864664349      -14.4208185136
  Total Rho_soft + Rho1_hard - Rho1_soft      -12.9972253142
  Total charge density (r-space):               1.0027746858
  Total Rho_soft + Rho0_soft (g-space):         1.4327208882

     9 P_Mix/Diag. 0.40E+00    0.0     0.43439323       -87.6250846700 -8.20E-03

         Xas orbitals  for the absorbing atom     1 are written in CO_xastpfh_gsot-at1_st1.rst


************************************************************************
 WARNING: rho0 calculated on the local grid is  :                      0.11017788E+02
          rho0 calculated on the global grid is :                      0.11446270E+02
          bad integration
************************************************************************


  Trace(PS):                                   13.0000000000
  Electronic density on regular grids:        -10.0163673549        3.9836326451
  Core density on regular grids:               14.0000000000        0.0000000000
  Hard and soft densities (Lebedev):          -17.2046115329      -14.2223994846
  Total Rho_soft + Rho1_hard - Rho1_soft      -12.9985794033
  Total charge density (r-space):               1.0014205967
  Total Rho_soft + Rho0_soft (g-space):         1.4299022704

    10 P_Mix/Diag. 0.40E+00    0.0     0.43308038       -87.6293798943 -4.30E-03

  *** SCF run NOT converged ***


  Electronic density on regular grids:        -10.0163673549        3.9836326451
  Core density on regular grids:               14.0000000000        0.0000000000
  Hard and soft densities (Lebedev):          -17.2046115329      -14.2223994846
  Total Rho_soft + Rho1_hard - Rho1_soft      -12.9985794033
  Total charge density (r-space):               1.0014205967
  Total Rho_soft + Rho0_soft (g-space):         1.4299022704

  Overlap energy of the core charge distribution:               0.00001153685579
  Self energy of the core charge distribution:               -102.02286684691975
  Core Hamiltonian energy:                                     -5.80312119963751
  Hartree energy:                                              51.84083499052934
  Exchange-correlation energy:                                 -5.36029411248658

  GAPW| Exc from hard and soft atomic rho1:                    -6.33421644883609
  GAPW| local Eh = 1 center integrals:                        -19.94972781382427

  Total energy:                                               -87.62937989431909

         Xas orbitals  for the absorbing atom     1 are written in CO_xastpfh_gsot-at1_st1.rst


  Ionization potential of the excited atom:                  -14.06951669376508


  Calculation of    20 additional virtual states of the subspace complementary to the  lowest      7 states

===================================================================================
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===================================================================================
EXIT CODE:  255  MEANING:  RUNTIME FAIL
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/root/TEST-local-psmp-2022-06-04_11-08-32/Fist/regtest-1-4/multipole_dipole.dbg_f_real.inp.out : 
 ENERGY| Total FORCE_EVAL : ref = -0.386351982869722 new = -0.386351982869726  
 relative error :   1.03449783e-14 >  numerical tolerance = 1.0E-14  
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/root/TEST-local-psmp-2022-06-04_11-08-32/SE/regtest-3-2/LM-KSDO.inp.out

  # Atom   Element   Kind        Atomic population                    Net charge
       1      C         1                 4.039979                     -0.039979
       2      C         1                 4.043350                     -0.043350
       3      C         1                 4.055696                     -0.055696
       4      C         1                 4.059426                     -0.059426
       5      C         1                 4.037917                     -0.037917
       6      C         1                 4.020084                     -0.020084
       7      C         1                 4.004173                     -0.004173
       8      C         1                 4.016580                     -0.016580
       9      C         1                 4.045673                     -0.045673
      10      C         1                 4.041267                     -0.041267
      11      C         1                 4.018205                     -0.018205
      12      C         1                 4.003167                     -0.003167
      13      C         1                 4.017175                     -0.017175
      14      C         1                 4.017753                     -0.017753
      15      C         1                 4.022484                     -0.022484
      16      C         1                 4.038510                     -0.038510
      17      C         1                 4.037485                     -0.037485
      18      C         1                 4.021371                     -0.021371
      19      C         1                 4.019917                     -0.019917
      20      C         1                 4.037575                     -0.037575
      21      C         1                 4.059457                     -0.059457
      22      C         1                 4.055503                     -0.055503
      23      C         1                 4.043682                     -0.043682
      24      C         1                 4.040057                     -0.040057
      25      C         1                 4.041738                     -0.041738
      26      C         1                 4.045799                     -0.045799
      27      C         1                 4.028546                     -0.028546
      28      C         1                 4.019426                     -0.019426
      29      C         1                 4.021438                     -0.021438
      30      C         1                 4.028268                     -0.028268
      31      C         1                 4.109351                     -0.109351
      32      C         1                 3.931473                      0.068527
      33      C         1                 3.894565                      0.105435
      34      C         1                 4.072039                     -0.072039
      35      O         2                 6.248648                     -0.248648
      36      O         2                 6.264869                     -0.264869
      37      H         3                 0.940876                      0.059124
      38      H         3                 0.938981                      0.061019
      39      H         3                 0.939057                      0.060943
      40      H         3                 0.937332                      0.062668
      41      H         3                 0.941157                      0.058843
      42      H         3                 0.939824                      0.060176
      43      H         3                 0.944449                      0.055551
      44      H         3                 0.943210                      0.056790
      45      H         3                 0.937125                      0.062875
      46      H         3                 0.938928                      0.061072
      47      H         3                 0.938971                      0.061029
      48      H         3                 0.941115                      0.058885
      49      H         3                 0.940206                      0.059794
      50      H         3                 0.941868                      0.058132
      51      H         3                 0.940064                      0.059936
      52      H         3                 0.943668                      0.056332
      53      H         3                 0.938631                      0.061369
      54      H         3                 0.922876                      0.077124
      55      H         3                 0.791674                      0.208326
      56      H         3                 0.797341                      0.202659
 # Total charge                         168.000000                      0.000000


 *** WARNING in qs_scf_post_se.F:576 :: Hirshfeld charges not available ***
 *** for semi-empirical calculations!                                   ***


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -193.679296437094990

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -193.6792964371
  Used time                  =                1.179
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

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EXIT CODE:  255  MEANING:  RUNTIME FAIL
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  # Atom   Element   Kind        Atomic population                    Net charge
       1      C         1                 4.067250                     -0.067250
       2      C         1                 4.061614                     -0.061614
       3      C         1                 4.049558                     -0.049558
       4      C         1                 4.079540                     -0.079540
       5      C         1                 4.036986                     -0.036986
       6      C         1                 3.978204                      0.021796
       7      C         1                 4.075163                     -0.075163
       8      C         1                 3.919294                      0.080706
       9      C         1                 4.145530                     -0.145530
      10      C         1                 3.981243                      0.018757
      11      C         1                 4.043768                     -0.043768
      12      C         1                 4.019600                     -0.019600
      13      C         1                 4.007192                     -0.007192
      14      C         1                 4.002012                     -0.002012
      15      C         1                 4.034474                     -0.034474
      16      C         1                 4.048269                     -0.048269
      17      C         1                 4.056174                     -0.056174
      18      C         1                 4.025262                     -0.025262
      19      C         1                 3.963118                      0.036882
      20      C         1                 4.046042                     -0.046042
      21      C         1                 4.075700                     -0.075700
      22      C         1                 4.046247                     -0.046247
      23      C         1                 4.064997                     -0.064997
      24      C         1                 4.076833                     -0.076833
      25      C         1                 3.939166                      0.060834
      26      C         1                 4.167485                     -0.167485
      27      C         1                 4.071198                     -0.071198
      28      C         1                 3.950763                      0.049237
      29      C         1                 3.960124                      0.039876
      30      C         1                 4.057803                     -0.057803
      31      C         1                 4.129882                     -0.129882
      32      C         1                 3.899668                      0.100332
      33      C         1                 3.860991                      0.139009
      34      C         1                 4.075887                     -0.075887
      35      O         2                 6.283952                     -0.283952
      36      O         2                 6.288422                     -0.288422
      37      H         3                 0.938358                      0.061642
      38      H         3                 0.933912                      0.066088
      39      H         3                 0.927270                      0.072730
      40      H         3                 0.937123                      0.062877
      41      H         3                 0.914598                      0.085402
      42      H         3                 0.945752                      0.054248
      43      H         3                 0.940189                      0.059811
      44      H         3                 0.941307                      0.058693
      45      H         3                 0.935889                      0.064111
      46      H         3                 0.927719                      0.072281
      47      H         3                 0.935503                      0.064497
      48      H         3                 0.937145                      0.062855
      49      H         3                 0.944025                      0.055975
      50      H         3                 0.924848                      0.075152
      51      H         3                 0.949556                      0.050444
      52      H         3                 0.952121                      0.047879
      53      H         3                 0.934169                      0.065831
      54      H         3                 0.917779                      0.082221
      55      H         3                 0.782107                      0.217893
      56      H         3                 0.791220                      0.208780
 # Total charge                         168.000000                     -0.000000


 *** WARNING in qs_scf_post_se.F:576 :: Hirshfeld charges not available ***
 *** for semi-empirical calculations!                                   ***


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -193.682364835283806

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -193.6823648353
  Used time                  =                1.331
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

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EXIT CODE:  255  MEANING:  RUNTIME FAIL
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   -0.001462648    0.002245719   -0.002245721
    0.001790145   -0.002823342   -0.002821116
   -0.001462670    0.002245733    0.002245714
    0.001791855    0.002759733   -0.002632886
   -0.001462637   -0.002253485    0.002238098
    0.001791398    0.002833511    0.002824489
   -0.001462641   -0.002245724   -0.002245714
 FIST::(3)TOTAL FORCES - THE END...
   -0.004425844   -0.003912772   -0.004171645
    0.003831120    0.003834954    0.003832928
   -0.005735145    0.006392693   -0.005480994
    0.005471990   -0.006180775    0.005473799
   -0.003974923    0.003847614    0.003912771
    0.003823504   -0.003840826   -0.003832924
   -0.004163094   -0.003911101    0.003911099
    0.003831120    0.003832943   -0.003833025
    0.001755301   -0.002788735    0.002788912
   -0.001419351    0.002203187   -0.002203235
    0.001753486   -0.002787098   -0.002784892
   -0.001419403    0.002203206    0.002203191
    0.001755157    0.002723660   -0.002596672
   -0.001419303   -0.002211081    0.002195575
    0.001754691    0.002797404    0.002788302
   -0.001419307   -0.002203272   -0.002203191
Energy after FIST calculation.. exiting now ::    0.114859442

 MM_DIPOLE| Dipole type                                   periodic (Berry phase)
 MM_DIPOLE| Moment [a.u.]           0.00353001      -0.00088250      -0.00000000
 MM_DIPOLE| Moment [Debye]          0.00897239      -0.00224310      -0.00000000
 MM_DIPOLE| Derivative [a.u.]       0.00000000       0.00000000       0.00000000

 ENERGY| Total FORCE_EVAL ( FIST ) energy [a.u.]:              0.114859442057354

 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      C          -0.00442584    -0.00391277    -0.00417164
      2      2      H           0.00383112     0.00383495     0.00383293
      3      1      C          -0.00573514     0.00639269    -0.00548099
      4      2      H           0.00547199    -0.00618077     0.00547380
      5      1      C          -0.00397492     0.00384761     0.00391277
      6      2      H           0.00382350    -0.00384083    -0.00383292
      7      1      C          -0.00416309    -0.00391110     0.00391110
      8      2      H           0.00383112     0.00383294    -0.00383303
      9      1      C           0.00175530    -0.00278874     0.00278891
     10      2      H          -0.00141935     0.00220319    -0.00220323
     11      1      C           0.00175349    -0.00278710    -0.00278489
     12      2      H          -0.00141940     0.00220321     0.00220319
     13      1      C           0.00175516     0.00272366    -0.00259667
     14      2      H          -0.00141930    -0.00221108     0.00219557
     15      1      C           0.00175469     0.00279740     0.00278830
     16      2      H          -0.00141931    -0.00220327    -0.00220319
 SUM OF ATOMIC FORCES          -0.00000000     0.00000000    -0.00000000     0.00000000

 *** WARNING in force_env_methods.F:417 :: To print the stress tensor ***
 *** switch on the virial evaluation with the keyword: STRESS_TENSOR  ***


 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =         0.1148594421
  Used time                  =                0.023
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

 ELPA| Matrix diagonalization information
 ELPA| Matrix order (NA)                                                      48
 ELPA| Matrix block size (NBLK)                                               24
 ELPA| Number of eigenvectors (NEV)                                           48
 ELPA| Local rows (LOCAL_NROWS)                                               24
 ELPA| Local columns (LOCAL_NCOLS)                                            24
 ELPA| Kernel                                                      AVX512_BLOCK4
 ELPA| QR step requested                                                      NO

===================================================================================
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===================================================================================
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===================================================================================
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EXIT CODE:  255  MEANING:  RUNTIME FAIL
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/root/TEST-local-psmp-2022-06-04_11-08-32/Fist/regtest-6/cubane_0.inp.out
   -0.001462648    0.002245719   -0.002245721
    0.001790145   -0.002823342   -0.002821116
   -0.001462670    0.002245733    0.002245714
    0.001791855    0.002759733   -0.002632886
   -0.001462637   -0.002253485    0.002238098
    0.001791398    0.002833511    0.002824489
   -0.001462641   -0.002245724   -0.002245714
 FIST::(3)TOTAL FORCES - THE END...
   -0.004425844   -0.003912772   -0.004171645
    0.003831120    0.003834954    0.003832928
   -0.005735145    0.006392693   -0.005480994
    0.005471990   -0.006180775    0.005473799
   -0.003974923    0.003847614    0.003912771
    0.003823504   -0.003840826   -0.003832924
   -0.004163094   -0.003911101    0.003911099
    0.003831120    0.003832943   -0.003833025
    0.001755301   -0.002788736    0.002788912
   -0.001419351    0.002203187   -0.002203235
    0.001753486   -0.002787098   -0.002784892
   -0.001419403    0.002203206    0.002203191
    0.001755157    0.002723660   -0.002596672
   -0.001419303   -0.002211081    0.002195575
    0.001754691    0.002797404    0.002788302
   -0.001419307   -0.002203272   -0.002203191
Energy after FIST calculation.. exiting now ::    0.114859442

 MM_DIPOLE| Dipole type                                   periodic (Berry phase)
 MM_DIPOLE| Moment [a.u.]           0.00353001      -0.00088250      -0.00000000
 MM_DIPOLE| Moment [Debye]          0.00897239      -0.00224310      -0.00000000
 MM_DIPOLE| Derivative [a.u.]       0.00000000       0.00000000       0.00000000

 ENERGY| Total FORCE_EVAL ( FIST ) energy [a.u.]:              0.114859442057355

 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      C          -0.00442584    -0.00391277    -0.00417164
      2      2      H           0.00383112     0.00383495     0.00383293
      3      1      C          -0.00573514     0.00639269    -0.00548099
      4      2      H           0.00547199    -0.00618077     0.00547380
      5      1      C          -0.00397492     0.00384761     0.00391277
      6      2      H           0.00382350    -0.00384083    -0.00383292
      7      1      C          -0.00416309    -0.00391110     0.00391110
      8      2      H           0.00383112     0.00383294    -0.00383303
      9      1      C           0.00175530    -0.00278874     0.00278891
     10      2      H          -0.00141935     0.00220319    -0.00220323
     11      1      C           0.00175349    -0.00278710    -0.00278489
     12      2      H          -0.00141940     0.00220321     0.00220319
     13      1      C           0.00175516     0.00272366    -0.00259667
     14      2      H          -0.00141930    -0.00221108     0.00219557
     15      1      C           0.00175469     0.00279740     0.00278830
     16      2      H          -0.00141931    -0.00220327    -0.00220319
 SUM OF ATOMIC FORCES          -0.00000000    -0.00000000    -0.00000000     0.00000000

 *** WARNING in force_env_methods.F:417 :: To print the stress tensor ***
 *** switch on the virial evaluation with the keyword: STRESS_TENSOR  ***


 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =         0.1148594421
  Used time                  =                0.023
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

 ELPA| Matrix diagonalization information
 ELPA| Matrix order (NA)                                                      48
 ELPA| Matrix block size (NBLK)                                               24
 ELPA| Number of eigenvectors (NEV)                                           48
 ELPA| Local rows (LOCAL_NROWS)                                               24
 ELPA| Local columns (LOCAL_NCOLS)                                            24
 ELPA| Kernel                                                      AVX512_BLOCK4
 ELPA| QR step requested                                                      NO

===================================================================================
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===================================================================================

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EXIT CODE:  255  MEANING:  RUNTIME FAIL
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/root/TEST-local-psmp-2022-06-04_11-08-32/SE/regtest-2-1/st.inp.out
 Number of orbital functions:                                                 46
 Number of independent orbital functions:                                     46

 Extrapolation method: initial_guess


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 P_Mix/Diag. 0.40E+00    0.0     0.82310986       -60.3274641575 -6.03E+01
     2 P_Mix/Diag. 0.40E+00    0.0     0.49975549       -65.6340010855 -5.31E+00
     3 P_Mix/Diag. 0.40E+00    0.0     0.30276990       -69.4185519460 -3.78E+00
     4 P_Mix/Diag. 0.40E+00    0.0     0.18347526       -71.9142520400 -2.50E+00
     5 P_Mix/Diag. 0.40E+00    0.0     0.11233769       -73.4961705820 -1.58E+00
     6 P_Mix/Diag. 0.40E+00    0.0     0.07051340       -74.4773824212 -9.81E-01
     7 DIIS/Diag.  0.71E-02    0.0     0.06658704       -75.0784878985 -6.01E-01
     8 DIIS/Diag.  0.70E-03    0.0     0.00157806       -76.0016899353 -9.23E-01
     9 DIIS/Diag.  0.70E-03    0.0     0.00197595       -76.0016856164  4.32E-06
    10 DIIS/Diag.  0.12E-02    0.0     0.00468100       -76.0016495948  3.60E-05
    11 DIIS/Diag.  0.19E-02    0.0     0.00456306       -76.0016565344 -6.94E-06
    12 DIIS/Diag.  0.22E-04    0.0     0.00004671       -76.0016987419 -4.22E-05
    13 DIIS/Diag.  0.10E-04    0.0     0.00003335       -76.0016987548 -1.29E-08
    14 DIIS/Diag.  0.19E-05    0.0     0.00000574       -76.0016987573 -2.48E-09

  *** SCF run converged in    14 steps ***


  Core-core repulsion energy [eV]:                           6695.60558723854865
  Core Hamiltonian energy [eV]:                             -3309.55510491506084
  Two-electron integral energy [eV]:                       -10908.32376191818366
  Electronic energy [eV]:                                   -8763.71698587415267

  Total energy [eV]:                                        -2068.11139863560402

  Atomic reference energy [eV]:                              2067.40601754857516
  Heat of formation [kcal/mol]:                               -16.26647558593568


 POPULATION ANALYSIS

  # Atom   Element   Kind        Atomic population                    Net charge
       1      C         1                 3.901629                      0.098371
       4      C         1                 3.901713                      0.098287
       9      C         1                 3.801132                      0.198868
      13      C         1                 3.801136                      0.198864
       2      N         2                 5.038282                     -0.038282
       3      N         2                 5.093673                     -0.093673
       5      N         2                 5.038315                     -0.038315
       6      N         2                 5.093875                     -0.093875
       7      O         3                 6.207564                     -0.207564
       8      O         3                 6.207568                     -0.207568
      10      H         4                 0.990585                      0.009415
      11      H         4                 0.990602                      0.009398
      12      H         4                 0.976365                      0.023635
      14      H         4                 0.990596                      0.009404
      15      H         4                 0.990602                      0.009398
      16      H         4                 0.976362                      0.023638
 # Total charge                          54.000000                      0.000000


 *** WARNING in qs_scf_post_se.F:576 :: Hirshfeld charges not available ***
 *** for semi-empirical calculations!                                   ***


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:              -76.001698757373205

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =       -76.0016987574
  Used time                  =                0.039
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

===================================================================================
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EXIT CODE:  255  MEANING:  RUNTIME FAIL
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 ***                     STARTING GEOMETRY OPTIMIZATION                      ***
 ***                                   BFGS                                  ***
 *******************************************************************************

 Number of electrons:                                                         12
 Number of occupied orbitals:                                                  6
 Number of molecular orbitals:                                                 6

 Number of orbital functions:                                                 14
 Number of independent orbital functions:                                     14

 Extrapolation method: initial_guess


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 P_Mix/Diag. 0.40E+00    0.0     0.69028030        -3.6459163701 -3.65E+00
     2 P_Mix/Diag. 0.40E+00    0.0     0.42179551        -4.7179890245 -1.07E+00
     3 P_Mix/Diag. 0.40E+00    0.0     0.25628829        -5.5383713423 -8.20E-01
     4 P_Mix/Diag. 0.40E+00    0.0     0.15547807        -6.0953416994 -5.57E-01
     5 P_Mix/Diag. 0.40E+00    0.0     0.09429877        -6.4533150246 -3.58E-01
     6 DIIS/Diag.  0.53E-02    0.0     0.10467693        -6.6769441664 -2.24E-01
     7 P_Mix/Diag. 0.40E+00    0.0     0.00248525        -7.0268751097 -3.50E-01
     8 DIIS/Diag.  0.27E-03    0.0     0.00434858        -7.0268801548 -5.05E-06
     9 DIIS/Diag.  0.14E-03    0.0     0.00020789        -7.0268982349 -1.81E-05
    10 DIIS/Diag.  0.15E-03    0.0     0.00119551        -7.0268981315  1.03E-07
    11 DIIS/Diag.  0.38E-03    0.0     0.00134267        -7.0268960365  2.10E-06
    12 DIIS/Diag.  0.64E-03    0.0     0.00337820        -7.0268916144  4.42E-06
    13 DIIS/Diag.  0.70E-05    0.0     0.00002384        -7.0268986109 -7.00E-06
    14 DIIS/Diag.  0.18E-05    0.0     0.00000769        -7.0268986115 -6.61E-10

  *** SCF run converged in    14 steps ***


  Core-core repulsion energy [eV]:                            402.42785230901660
  Core Hamiltonian energy [eV]:                              -258.66931895940940
  Two-electron integral energy [eV]:                         -669.94033757835325
  Electronic energy [eV]:                                    -593.63948774858602

  Total energy [eV]:                                         -191.21163543956945

  Atomic reference energy [eV]:                               191.88027123854945
  Heat of formation [kcal/mol]:                                15.41910904615174


 POPULATION ANALYSIS

  # Atom   Element   Kind        Atomic population                    Net charge
       1      B         1                 3.252562                     -0.252562
       2      B         1                 3.252562                     -0.252562
       3      H         2                 0.904356                      0.095644
       4      H         2                 0.904356                      0.095644
       5      H         2                 0.921541                      0.078459
       6      H         2                 0.921541                      0.078459
       7      H         2                 0.921541                      0.078459
       8      H         2                 0.921541                      0.078459
 # Total charge                          12.000000                      0.000000


 *** WARNING in qs_scf_post_se.F:576 :: Hirshfeld charges not available ***
 *** for semi-empirical calculations!                                   ***


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:               -7.026898611585256

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =        -7.0268986116
  Used time                  =                0.032
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

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EXIT CODE:  255  MEANING:  RUNTIME FAIL
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     0,     1,     1,     0,     0,     1,     1,     1,
     0,     0,     1,     1,     0,     0,     1,     1,
     0,     0,     1,     1,     0,     0,     1,     1,
     0,     0,     0,     1,     1,     0,     0,     1,
     1,     0,     0,     1,     1,     0,     0,     1,
     1,     0,     0,     1,     1,     0,     0,     1,
     1,     0,     0,     1,     1,     0,     0,     1,
     1,     0,     0,     1,     1,     0,),
    n_local_rows= (     3,    14,     1,    17,),
      local_rows=(
(      1,     9,    34 )
(      4,     5,     8,    13,    35,
    38,    39,    42,    43,    46,
    47,    50,    51,    54 )
(     12 )
(     17,    18,    21,    22,    25,
    26,    29,    30,    33,    55,
    58,    59,    62,    63,    66,
    67,    70 )
 ),
    n_local_cols= (     3,    14,     1,    17,),
      local_cols=(
(      1,     9,    34 )
(      4,     5,     8,    13,    35,
    38,    39,    42,    43,    46,
    47,    50,    51,    54 )
(     12 )
(     17,    18,    21,    22,    25,
    26,    29,    30,    33,    55,
    58,    59,    62,    63,    66,
    67,    70 )
 ),
    blacs_env=  group=         0, ref_count=         5,
  mepos=(       0,       0),
  num_pe=(       2,       2),
  blacs2mpi=      0     1
      2     3
  para_env=<cp_para_env id=******>,
  my_pid=         0, n_pid=         4 }
 }

 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               2485
              Total number of matrix elements:                             16147
              Average number of particle pairs:                              622
              Maximum number of particle pairs:                              630
              Average number of matrix element:                             4037
              Maximum number of matrix elements:                            4113

 Number of electrons:                                                        198
 Number of occupied orbitals:                                                 99
 Number of molecular orbitals:                                                99

 Number of orbital functions:                                                178
 Number of independent orbital functions:                                    178

 Extrapolation method: initial_guess


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Core Hamiltonian energy:                                      -322.6996480697
  Two-electron integral energy:                                -3698.5374101559
        Maximum deviation from MO S-orthonormality                    0.1000E+01

 ELPA| Matrix diagonalization information
 ELPA| Matrix order (NA)                                                      99
 ELPA| Matrix block size (NBLK)                                               32
 ELPA| Number of eigenvectors (NEV)                                           99
 ELPA| Local rows (LOCAL_NROWS)                                               64
 ELPA| Local columns (LOCAL_NCOLS)                                            64
 ELPA| Kernel                                                      AVX512_BLOCK4
 ELPA| QR step requested                                                      NO

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EXIT CODE:  255  MEANING:  RUNTIME FAIL
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/root/TEST-local-psmp-2022-06-04_11-08-32/SE/regtest/st.inp.out
 Number of orbital functions:                                                 46
 Number of independent orbital functions:                                     46

 Extrapolation method: initial_guess


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 P_Mix/Diag. 0.40E+00    0.0     0.82310986       -60.3274641575 -6.03E+01
     2 P_Mix/Diag. 0.40E+00    0.0     0.49975549       -65.6340010855 -5.31E+00
     3 P_Mix/Diag. 0.40E+00    0.0     0.30276990       -69.4185519460 -3.78E+00
     4 P_Mix/Diag. 0.40E+00    0.0     0.18347526       -71.9142520400 -2.50E+00
     5 P_Mix/Diag. 0.40E+00    0.0     0.11233769       -73.4961705820 -1.58E+00
     6 P_Mix/Diag. 0.40E+00    0.0     0.07051340       -74.4773824212 -9.81E-01
     7 DIIS/Diag.  0.71E-02    0.0     0.06658704       -75.0784878985 -6.01E-01
     8 DIIS/Diag.  0.70E-03    0.0     0.00157806       -76.0016899353 -9.23E-01
     9 DIIS/Diag.  0.70E-03    0.0     0.00197595       -76.0016856164  4.32E-06
    10 DIIS/Diag.  0.12E-02    0.0     0.00468100       -76.0016495948  3.60E-05
    11 DIIS/Diag.  0.19E-02    0.0     0.00456306       -76.0016565344 -6.94E-06
    12 DIIS/Diag.  0.22E-04    0.0     0.00004671       -76.0016987419 -4.22E-05
    13 DIIS/Diag.  0.10E-04    0.0     0.00003335       -76.0016987548 -1.29E-08
    14 DIIS/Diag.  0.19E-05    0.0     0.00000574       -76.0016987573 -2.48E-09

  *** SCF run converged in    14 steps ***


  Core-core repulsion energy [eV]:                           6695.60558723854865
  Core Hamiltonian energy [eV]:                             -3309.55510491506084
  Two-electron integral energy [eV]:                       -10908.32376191818366
  Electronic energy [eV]:                                   -8763.71698587415267

  Total energy [eV]:                                        -2068.11139863560402

  Atomic reference energy [eV]:                              2067.40601754857516
  Heat of formation [kcal/mol]:                               -16.26647558593568


 POPULATION ANALYSIS

  # Atom   Element   Kind        Atomic population                    Net charge
       1      C         1                 3.901629                      0.098371
       4      C         1                 3.901713                      0.098287
       9      C         1                 3.801132                      0.198868
      13      C         1                 3.801136                      0.198864
       2      N         2                 5.038282                     -0.038282
       3      N         2                 5.093673                     -0.093673
       5      N         2                 5.038315                     -0.038315
       6      N         2                 5.093875                     -0.093875
       7      O         3                 6.207564                     -0.207564
       8      O         3                 6.207568                     -0.207568
      10      H         4                 0.990585                      0.009415
      11      H         4                 0.990602                      0.009398
      12      H         4                 0.976365                      0.023635
      14      H         4                 0.990596                      0.009404
      15      H         4                 0.990602                      0.009398
      16      H         4                 0.976362                      0.023638
 # Total charge                          54.000000                      0.000000


 *** WARNING in qs_scf_post_se.F:576 :: Hirshfeld charges not available ***
 *** for semi-empirical calculations!                                   ***


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:              -76.001698757373205

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =       -76.0016987574
  Used time                  =                0.041
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

===================================================================================
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EXIT CODE:  255  MEANING:  RUNTIME FAIL
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 MD_PAR| Molecular dynamics protocol (MD input parameters)
 MD_PAR| Ensemble type                                                       NVT
 MD_PAR| Number of time steps                                                 10
 MD_PAR| Time step [fs]                                                 0.300000
 MD_PAR| Temperature [K]                                              300.000000
 MD_PAR| Temperature tolerance [K]                                      0.000000
 MD_PAR| Constraints activated
 MD_PAR| Tolerance for shake                                            0.000001
 MD_PAR| Print MD information every                                    1 step(s)
 MD_PAR| File type   Print frequency [steps]                          File names
 MD_PAR| Coordinates          1                                  h2po4-pos-1.xyz
 MD_PAR| Velocities           1                                  h2po4-vel-1.xyz
 MD_PAR| Energies             1                                     h2po4-1.ener
 MD_PAR| Dump                20                                  h2po4-1.restart

 ROT| Rotational analysis information
 ROT| Principal axes and moments of inertia [a.u.]
 ROT|                           1                   2                   3
 ROT| Eigenvalues      2.73238843781E+06   4.53594795370E+06   5.37522723880E+06
 ROT|      x             -0.332746639205     -0.447668579584     -0.829983443781
 ROT|      y             -0.914673981652      0.367372334405      0.168549919025
 ROT|      z              0.229458452420      0.815248680322     -0.531712711759
 ROT| Number of rotovibrational vectors                                        6

 DOF| Calculation of degrees of freedom
 DOF| Number of atoms                                                         19
 DOF| Number of intramolecular constraints                                     0
 DOF| Number of intermolecular constraints                                     0
 DOF| Invariants (translations + rotations)                                    0
 DOF| Degrees of freedom                                                      57

 DOF| Restraints information
 DOF| Number of intramolecular restraints                                      2
 DOF| Number of intermolecular restraints                                      1

 THERMOSTAT| Thermostat information for PARTICLES
 THERMOSTAT| Type of thermostat                               Nose-Hoover-Chains
 THERMOSTAT| Nose-Hoover-Chain length                                          5
 THERMOSTAT| Nose-Hoover-Chain time constant [fs]                      16.678205
 THERMOSTAT| Order of Yoshida integrator                                       3
 THERMOSTAT| Number of multiple time steps                                     2
 THERMOSTAT| Initial potential energy                         0.000000000000E+00
 THERMOSTAT| Initial kinetic energy                           0.270762711851E-01
 THERMOSTAT| End of thermostat information for PARTICLES

 MD_VEL| Velocities initialization
 MD_VEL| Initial temperature [K]                                      300.000000
 MD_VEL| COM velocity             0.0000000000     0.0000000000    -0.0000000000
 MD_VEL| COM position             8.3667583497     2.8787080815     2.2433498524
 MD_VEL| Angular velocity         0.0000055650    -0.0000164915    -0.0000133400

 Number of electrons:                                                         64
 Number of occupied orbitals:                                                 32
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                 46
 Number of independent orbital functions:                                     46

 Extrapolation method: initial_guess


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : NONE
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

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     6 OT DIIS     0.15E+00    0.0     0.00116452      -201.5224426511 -1.45E-02
     7 OT DIIS     0.15E+00    0.0     0.00071122      -201.5266062592 -4.16E-03
     8 OT DIIS     0.15E+00    0.0     0.00040624      -201.5283497814 -1.74E-03
     9 OT DIIS     0.15E+00    0.0     0.00025636      -201.5287938706 -4.44E-04
    10 OT DIIS     0.15E+00    0.0     0.00015403      -201.5290072145 -2.13E-04
    11 OT DIIS     0.15E+00    0.0     0.00009996      -201.5290736475 -6.64E-05
    12 OT DIIS     0.15E+00    0.0     0.00006221      -201.5291062052 -3.26E-05
    13 OT DIIS     0.15E+00    0.0     0.00003795      -201.5291183936 -1.22E-05
    14 OT DIIS     0.15E+00    0.0     0.00002339      -201.5291229205 -4.53E-06
    15 OT DIIS     0.15E+00    0.0     0.00001512      -201.5291244240 -1.50E-06
    16 OT DIIS     0.15E+00    0.0     0.00000810      -201.5291251361 -7.12E-07
    17 OT DIIS     0.15E+00    0.0     0.00000500      -201.5291253222 -1.86E-07
    18 OT DIIS     0.15E+00    0.0     0.00000329      -201.5291253895 -6.73E-08
    19 OT DIIS     0.15E+00    0.0     0.00000228      -201.5291254181 -2.86E-08
    20 OT DIIS     0.15E+00    0.0     0.00000157      -201.5291254316 -1.36E-08

  Leaving inner SCF loop after reaching    20 steps.


  Core-core repulsion energy [eV]:                          28846.68710595448283
  Core Hamiltonian energy [eV]:                             -9203.62230503478349
  Two-electron integral energy [eV]:                       -50253.90238263225910
  Electronic energy [eV]:                                  -34330.57349635090941

  Total energy [eV]:                                        -5483.88639039642658

  Atomic reference energy [eV]:                              5466.65498632088747
  Heat of formation [kcal/mol]:                              -397.36564937796396

  outer SCF iter =    2 RMS gradient =   0.16E-05 energy =       -201.5291254316

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : NONE
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    0.0     0.00000117      -201.5291254382 -6.53E-09
     2 OT DIIS     0.15E+00    0.0     0.00000102      -201.5291254395 -1.36E-09
     3 OT DIIS     0.15E+00    0.0     0.00000054      -201.5291254433 -3.79E-09

  *** SCF run converged in     3 steps ***


  Core-core repulsion energy [eV]:                          28846.68710595448283
  Core Hamiltonian energy [eV]:                             -9203.62195829233860
  Two-electron integral energy [eV]:                       -50253.90307675246004
  Electronic energy [eV]:                                  -34330.57349666856317

  Total energy [eV]:                                        -5483.88639071408488

  Atomic reference energy [eV]:                              5466.65498632088747
  Heat of formation [kcal/mol]:                              -397.36565670332476

  outer SCF iter =    3 RMS gradient =   0.54E-06 energy =       -201.5291254433
  outer SCF loop converged in   3 iterations or   43 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -201.529125444460192

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -201.5291254445
  Used time                  =                0.548
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

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 ***                     STARTING GEOMETRY OPTIMIZATION                      ***
 ***                                   BFGS                                  ***
 *******************************************************************************

 Number of electrons:                                                         12
 Number of occupied orbitals:                                                  6
 Number of molecular orbitals:                                                 6

 Number of orbital functions:                                                 14
 Number of independent orbital functions:                                     14

 Extrapolation method: initial_guess


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 P_Mix/Diag. 0.40E+00    0.0     0.69028030        -3.6459163701 -3.65E+00
     2 P_Mix/Diag. 0.40E+00    0.0     0.42179551        -4.7179890245 -1.07E+00
     3 P_Mix/Diag. 0.40E+00    0.0     0.25628829        -5.5383713423 -8.20E-01
     4 P_Mix/Diag. 0.40E+00    0.0     0.15547807        -6.0953416994 -5.57E-01
     5 P_Mix/Diag. 0.40E+00    0.0     0.09429877        -6.4533150246 -3.58E-01
     6 DIIS/Diag.  0.53E-02    0.0     0.10467693        -6.6769441664 -2.24E-01
     7 P_Mix/Diag. 0.40E+00    0.0     0.00248525        -7.0268751097 -3.50E-01
     8 DIIS/Diag.  0.27E-03    0.0     0.00434858        -7.0268801548 -5.05E-06
     9 DIIS/Diag.  0.14E-03    0.0     0.00020789        -7.0268982349 -1.81E-05
    10 DIIS/Diag.  0.15E-03    0.0     0.00119551        -7.0268981315  1.03E-07
    11 DIIS/Diag.  0.38E-03    0.0     0.00134267        -7.0268960365  2.10E-06
    12 DIIS/Diag.  0.64E-03    0.0     0.00337820        -7.0268916144  4.42E-06
    13 DIIS/Diag.  0.70E-05    0.0     0.00002384        -7.0268986109 -7.00E-06
    14 DIIS/Diag.  0.18E-05    0.0     0.00000769        -7.0268986115 -6.61E-10

  *** SCF run converged in    14 steps ***


  Core-core repulsion energy [eV]:                            402.42785230901660
  Core Hamiltonian energy [eV]:                              -258.66931895940940
  Two-electron integral energy [eV]:                         -669.94033757835325
  Electronic energy [eV]:                                    -593.63948774858602

  Total energy [eV]:                                         -191.21163543956945

  Atomic reference energy [eV]:                               191.88027123854945
  Heat of formation [kcal/mol]:                                15.41910904615174


 POPULATION ANALYSIS

  # Atom   Element   Kind        Atomic population                    Net charge
       1      B         1                 3.252562                     -0.252562
       2      B         1                 3.252562                     -0.252562
       3      H         2                 0.904356                      0.095644
       4      H         2                 0.904356                      0.095644
       5      H         2                 0.921541                      0.078459
       6      H         2                 0.921541                      0.078459
       7      H         2                 0.921541                      0.078459
       8      H         2                 0.921541                      0.078459
 # Total charge                          12.000000                      0.000000


 *** WARNING in qs_scf_post_se.F:576 :: Hirshfeld charges not available ***
 *** for semi-empirical calculations!                                   ***


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:               -7.026898611585256

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =        -7.0268986116
  Used time                  =                0.033
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

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 BONDED CORRECTION[hartree]       =                        0.389181276616724E+00
 *******************************************************************************
 FIST:: NONBONDED ELECTROSTATIC FORCES IN G-SPACE...
    0.008691103    0.002728149   -0.001554367
   -0.002581677   -0.001941218   -0.000931420
   -0.002370963   -0.001839612    0.001533164
   -0.003386871    0.000487640    0.000657312
 FIST energy contributions in kcal/mol:
 BOND    =        0.6847  ANGLE   =        0.5024  UBRAD   =        0.0000
 TORSION =        0.0000  IMPTORS =        0.0000  OPBEND  =        0.0000
 FIST:: CORRECTED BONDED ELECTROSTATIC FORCES + INTERNAL FORCES...
   -0.023687316    0.001553425    0.019228471
    0.000892536    0.004245518    0.009401911
    0.003641956    0.007514622   -0.020660337
    0.019152824   -0.013313565   -0.007970044
    0.000000000    0.000000000    0.000000000
    0.000000000    0.000000000    0.000000000
    0.000000000    0.000000000    0.000000000
 FIST::(1)INTERNAL + ELECTROSTATIC BONDED + NONBONDED
   -0.023687316    0.001553425    0.019228471
    0.000892536    0.004245518    0.009401911
    0.003641956    0.007514622   -0.020660337
    0.019152824   -0.013313565   -0.007970044
    0.000000000    0.000000000    0.000000000
    0.000000000    0.000000000    0.000000000
    0.000000000    0.000000000    0.000000000
 FIST::(2)TOTAL FORCES(1)+ ELECTROSTATIC FORCES
   -0.014996213    0.004281574    0.017674103
   -0.001689142    0.002304300    0.008470491
    0.001270993    0.005675009   -0.019127173
    0.015765954   -0.012825925   -0.007312733
    0.000000000    0.000000000    0.000000000
    0.000000000    0.000000000    0.000000000
    0.000000000    0.000000000    0.000000000
 FIST::(3)TOTAL FORCES - THE END...
   -0.015509809    0.001412210    0.015041547
   -0.001651962    0.002448726    0.008616185
    0.001321170    0.006794826   -0.018669616
    0.016682084   -0.011824032   -0.005763912
    0.000862686   -0.002400362   -0.004041122
    0.000190966    0.002285761    0.002271026
   -0.001895134    0.001282871    0.002545892
Energy after FIST calculation.. exiting now ::   -0.001646475

 MM_DIPOLE| Dipole type                                   periodic (Berry phase)
 MM_DIPOLE| Moment [a.u.]          -0.91016769      -0.73022797      -0.74965436
 MM_DIPOLE| Moment [Debye]         -2.31341531      -1.85605419      -1.90543113
 MM_DIPOLE| Derivative [a.u.]       0.00000000       0.00000000       0.00000000

 ENERGY| Total FORCE_EVAL ( FIST ) energy [a.u.]:             -0.001646475012277

 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      N          -0.01550981     0.00141221     0.01504155
      2      2      H          -0.00165196     0.00244873     0.00861619
      3      2      H           0.00132117     0.00679483    -0.01866962
      4      2      H           0.01668208    -0.01182403    -0.00576391
      5      3      O           0.00086269    -0.00240036    -0.00404112
      6      4      H           0.00019097     0.00228576     0.00227103
      7      4      H          -0.00189513     0.00128287     0.00254589
 SUM OF ATOMIC FORCES           0.00000000    -0.00000000    -0.00000000     0.00000000

 *** WARNING in force_env_methods.F:417 :: To print the stress tensor ***
 *** switch on the virial evaluation with the keyword: STRESS_TENSOR  ***


 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =        -0.0016464750
  Used time                  =                0.004
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

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 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT] The specified OLD file <nh3_wat-restraint-fixd-1.restart> cannot be *
 *  \___/             opened. It does not exist. Data directory path:          *
 *    |     /root/../../../mnt/lv-ovirtp3/share/easybuild/software/CP2K/8.2-in *
 *  O/|                               tel-2021a/data                           *
 * /| |                                                                        *
 * / \                                                   common/cp_files.F:395 *
 *******************************************************************************


 ===== Routine Calling Stack ===== 

            2 handle_ext_restart
            1 check_cp2k_input
Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE:  1  MEANING:  RUNTIME FAIL
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 MODULE FIST:  ATOMIC COORDINATES IN ANGSTROM

  Atom  Kind  ATM_TYP       X           Y           Z          q(eff)       Mass

     1    1   SI         8.461000    1.839000    8.555000      2.40      28.0855
     2    1   SI         4.833000    6.048000    8.005000      2.40      28.0855
     3    1   SI         6.999000    4.487000    8.893000      2.40      28.0855
     4    1   SI         5.183000    2.890000   10.522000      2.40      28.0855
     5    1   SI         3.049000    4.130000    9.189000      2.40      28.0855
     6    1   SI         6.553000    0.451000    9.696000      2.40      28.0855
     7    2   O          8.181000    5.478000    9.367000     -1.20      16.0000
     8    2   O          2.842000    3.255000    7.855000     -1.20      16.0000
     9    2   O          9.080000    1.981000   10.030000     -1.20      16.0000
    10    2   O          3.564000    3.190000   10.379000     -1.20      16.0000
    11    2   O          7.477000    0.523000    8.407000     -1.20      16.0000
    12    2   O          1.621000    4.809000    9.474000     -1.20      16.0000
    13    2   O          9.677000    1.638000    7.532000     -1.20      16.0000
    14    2   O          5.284000    7.515000    8.459000     -1.20      16.0000
    15    2   O          6.157000    4.196000   10.317000     -1.20      16.0000
    16    2   O          5.819000    1.884000    9.459000     -1.20      16.0000
    17    2   O          6.095000    5.114000    7.651000     -1.20      16.0000
    18    2   O          7.616000    3.170000    8.126000     -1.20      16.0000
    19    2   O          4.136000    5.313000    9.224000     -1.20      16.0000
    20    2   O          5.247000    2.310000   12.015000     -1.20      16.0000
    21    2   O          5.311000   -0.484000   10.088000     -1.20      16.0000
    22    2   O          7.660000   -0.123000   10.714000     -1.20      16.0000
    23    2   O          3.833000    6.258000    6.760000     -1.20      16.0000
    24    3   H          4.942000    2.891000   12.557000      0.60       1.0080
    25    3   H          1.029000    4.205000    9.556000      0.60       1.0080
    26    3   H          5.559000   -1.295000   10.107000      0.60       1.0080
    27    3   H          7.349000   -0.131000   11.502000      0.60       1.0080
    28    3   H          5.675000    7.906000    7.813000      0.60       1.0080
    29    3   H          9.373000    1.558000    6.742000      0.60       1.0080
    30    3   H          3.550000    5.504000    6.493000      0.60       1.0080
    31    3   H          8.671000    5.676000    8.701000      0.60       1.0080
    32    3   H          3.567000    2.862000    7.655000      0.60       1.0080
    33    3   H          9.601000    2.653000   10.055000      0.60       1.0080



 PW_GRID| Information for grid number                                          1
 PW_GRID| Cutoff [a.u.]                                                      4.4
 PW_GRID| spherical cutoff:                                                  YES
 PW_GRID| Grid points within cutoff                                         1510
 PW_GRID|   Bounds   1            -10      10                Points:          21
 PW_GRID|   Bounds   2            -10      10                Points:          21
 PW_GRID|   Bounds   3            -10      10                Points:          21
 PW_GRID| Volume element (a.u.^3)  0.7430         Volume (a.u.^3)      6881.2282
 PW_GRID| Grid span                                                    HALFSPACE

 BFGS| Use rational function optimization for step estimation:                NO
 BFGS| Use model Hessian for initial guess:                                  YES
 BFGS| Restart Hessian:                                                       NO
 BFGS| Trust radius:                                                       0.472

 *******************************************************************************
 ***                     STARTING GEOMETRY OPTIMIZATION                      ***
 ***                                   BFGS                                  ***
 *******************************************************************************

 MM_DIPOLE| Dipole type                                   periodic (Berry phase)
 MM_DIPOLE| Moment [a.u.]          -2.60933384       2.99899537       1.23928240
 MM_DIPOLE| Moment [Debye]         -6.63226446       7.62268518       3.14994136
 MM_DIPOLE| Derivative [a.u.]       0.00000000       0.00000000       0.00000000

 ENERGY| Total FORCE_EVAL ( FIST ) energy [a.u.]:            -13.493271814171663

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =       -13.4932718142
  Used time                  =                0.021
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

===================================================================================
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===================================================================================

===================================================================================
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===================================================================================

===================================================================================
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===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 3 PID 990750 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================
EXIT CODE:  255  MEANING:  RUNTIME FAIL
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/root/TEST-local-psmp-2022-06-04_11-08-32/Fist/regtest-3/silicon_cluster_3.inp.out
 MODULE FIST:  ATOMIC COORDINATES IN ANGSTROM

  Atom  Kind  ATM_TYP       X           Y           Z          q(eff)       Mass

     1    1   SI         8.470455    1.829735    8.550041      2.40      28.0855
     2    1   SI         4.834221    6.049349    8.000558      2.40      28.0855
     3    1   SI         6.993868    4.482368    8.884834      2.40      28.0855
     4    1   SI         5.194341    2.879969   10.528203      2.40      28.0855
     5    1   SI         3.056296    4.127175    9.192294      2.40      28.0855
     6    1   SI         6.554569    0.444548    9.703053      2.40      28.0855
     7    2   O          8.168735    5.464829    9.380729     -1.20      16.0000
     8    2   O          2.817845    3.253578    7.851798     -1.20      16.0000
     9    2   O          9.056421    1.985820   10.015141     -1.20      16.0000
    10    2   O          3.565050    3.209706   10.367772     -1.20      16.0000
    11    2   O          7.471553    0.542007    8.397562     -1.20      16.0000
    12    2   O          1.636908    4.813016    9.483559     -1.20      16.0000
    13    2   O          9.677530    1.645092    7.531986     -1.20      16.0000
    14    2   O          5.270798    7.504676    8.475293     -1.20      16.0000
    15    2   O          6.153977    4.208744   10.310576     -1.20      16.0000
    16    2   O          5.834982    1.891698    9.465050     -1.20      16.0000
    17    2   O          6.090918    5.100298    7.665699     -1.20      16.0000
    18    2   O          7.613589    3.175653    8.133198     -1.20      16.0000
    19    2   O          4.137876    5.309927    9.215005     -1.20      16.0000
    20    2   O          5.245525    2.311761   12.007719     -1.20      16.0000
    21    2   O          5.312648   -0.470165   10.105092     -1.20      16.0000
    22    2   O          7.646847   -0.121238   10.697727     -1.20      16.0000
    23    2   O          3.852292    6.266479    6.759613     -1.20      16.0000
    24    3   H          4.739480    3.012687   12.757268      0.60       1.0080
    25    3   H          0.776755    4.102892    9.558976      0.60       1.0080
    26    3   H          5.637385   -1.530321   10.176868      0.60       1.0080
    27    3   H          7.330522   -0.218619   11.776190      0.60       1.0080
    28    3   H          5.800345    8.071151    7.652111      0.60       1.0080
    29    3   H          9.262632    1.513341    6.509786      0.60       1.0080
    30    3   H          3.373240    5.323895    6.349071      0.60       1.0080
    31    3   H          8.846050    5.830497    8.575300      0.60       1.0080
    32    3   H          3.727075    2.720493    7.584377      0.60       1.0080
    33    3   H          9.843229    2.860756   10.165909      0.60       1.0080



 PW_GRID| Information for grid number                                          1
 PW_GRID| Cutoff [a.u.]                                                      4.4
 PW_GRID| spherical cutoff:                                                  YES
 PW_GRID| Grid points within cutoff                                         1510
 PW_GRID|   Bounds   1            -10      10                Points:          21
 PW_GRID|   Bounds   2            -10      10                Points:          21
 PW_GRID|   Bounds   3            -10      10                Points:          21
 PW_GRID| Volume element (a.u.^3)  0.7430         Volume (a.u.^3)      6881.2282
 PW_GRID| Grid span                                                    HALFSPACE

 BFGS| Use rational function optimization for step estimation:                NO
 BFGS| Use model Hessian for initial guess:                                  YES
 BFGS| Restart Hessian:                                                       NO
 BFGS| Trust radius:                                                       0.472

 *******************************************************************************
 ***                     STARTING GEOMETRY OPTIMIZATION                      ***
 ***                                   BFGS                                  ***
 *******************************************************************************

 MM_DIPOLE| Dipole type                                   periodic (Berry phase)
 MM_DIPOLE| Moment [a.u.]          -0.73101249       1.41095974       2.93124666
 MM_DIPOLE| Moment [Debye]         -1.85804825       3.58630160       7.45048515
 MM_DIPOLE| Derivative [a.u.]       0.00000000       0.00000000       0.00000000

 ENERGY| Total FORCE_EVAL ( FIST ) energy [a.u.]:            -14.163497103421038

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =       -14.1634971034
  Used time                  =                0.021
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

===================================================================================
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===================================================================================

===================================================================================
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===================================================================================

===================================================================================
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===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
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===================================================================================
EXIT CODE:  255  MEANING:  RUNTIME FAIL
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/root/TEST-local-psmp-2022-06-04_11-08-32/Fist/regtest-3/silicon_cluster_4.inp.out : 
 Total Energy               = : ref = -14.5520435455 new = -14.4787158780  
 relative error :   5.06451457e-03 >  numerical tolerance = 1.0E-14  
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/root/TEST-local-psmp-2022-06-04_11-08-32/Fist/regtest-3/silicon_cluster_5.inp.out : 
 Total Energy               = : ref = -14.5662767168 new = -14.5144627156  
 relative error :   3.56981875e-03 >  numerical tolerance = 1.0E-14  
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/root/TEST-local-psmp-2022-06-04_11-08-32/Fist/regtest-3/silicon_cluster_6.inp.out : 
 MD| Potential energy : ref = -0.145636857875E+02 new = -0.145120269524E+02  
 relative error :   3.55972569e-03 >  numerical tolerance = 1.0E-14  
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/root/TEST-local-psmp-2022-06-04_11-08-32/Fist/regtest-3/ace_ala_nme.inp.out



                      ************* ******** ***********   
                     ************* **********************  
                     ****     **** ****      ***********   
                     ******** ****  *******     ****       
                     *******  ****   *******   ****        
                     ****     ****       ****  ****        
                     ****     **** **********  ****        
                      ****     **** ********    ****       
                     FRONTIERS IN SIMULATION TECHNOLOGY    
                                                           
                        C.J. Mundy, S. Balasubramanian,    
                     Ken Bagchi, J. Hutter, Ari Seitsonen  
                      IFW Kuo, T. Laino, J. VandeVondele   
                                 Version 1.0               

                                                           


 EWALD| Summation is done by:                                              EWALD
 EWALD| Alpha parameter [       ANGSTROM^-1]                              0.3600
 EWALD| Real Space Cutoff [          ANGSTROM]                            9.3720
 EWALD| G-space max. Miller index                         29        29        29

 *** WARNING in topology_amber.F:211 :: No VELOCITY or BOX information ***
 *** found in CRD file.                                                ***


 *** WARNING in topology_amber.F:260 :: BOX information missing in CRD ***
 *** file.                                                             ***

 
 FORCEFIELD| WARNING: A non Critical ForceField parameter is missing! CP2K GOES!
 FORCEFIELD| Non critical parameters are:Urey-Bradley,Torsions,Impropers, Opbends and 1-4
 FORCEFIELD| All missing parameters will not contribute to the potential energy!
 FORCEFIELD| Activate the print key FF_INFO to have a list of missing parameters
 
 CHARGE_INFO| Total Charge of the Classical System:                    -0.000000

 SPLINE_INFO| Generating 78 splines for NONBONDED14 interactions 
              Due to 12 different atomic kinds
  ...7  ...14  ...21  ...28  ...35  ...42  ...49  ...56  ...63  ...70  ...77

 SPLINE_INFO| Number of unique splines computed:            28
 SPLINE_INFO| Done

 SPLINE_INFO| Generating 78 splines for NONBONDED interactions 
              Due to 12 different atomic kinds
  ...7  ...14  ...21  ...28  ...35  ...42  ...49  ...56  ...63  ...70  ...77

 SPLINE_INFO| Number of unique splines computed:            28
 SPLINE_INFO| Done

 BFGS| Use rational function optimization for step estimation:                NO
 BFGS| Use model Hessian for initial guess:                                  YES
 BFGS| Restart Hessian:                                                       NO
 BFGS| Trust radius:                                                       0.472

 *******************************************************************************
 ***                     STARTING GEOMETRY OPTIMIZATION                      ***
 ***                                   BFGS                                  ***
 *******************************************************************************

 ENERGY| Total FORCE_EVAL ( FIST ) energy [a.u.]:             -0.102774676545358

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =        -0.1027746765
  Used time                  =                0.006
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

===================================================================================
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===================================================================================

===================================================================================
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===================================================================================
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===================================================================================

===================================================================================
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===================================================================================
EXIT CODE:  255  MEANING:  RUNTIME FAIL
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/root/TEST-local-psmp-2022-06-04_11-08-32/Fist/regtest-3/ace_ala_nme-ambconn.inp.out
                     Ken Bagchi, J. Hutter, Ari Seitsonen  
                      IFW Kuo, T. Laino, J. VandeVondele   
                                 Version 1.0               

                                                           


 EWALD| Summation is done by:                                              EWALD
 EWALD| Alpha parameter [       ANGSTROM^-1]                              0.3600
 EWALD| Real Space Cutoff [          ANGSTROM]                            9.3720
 EWALD| G-space max. Miller index                         29        29        29

 *** WARNING in topology_amber.F:211 :: No VELOCITY or BOX information ***
 *** found in CRD file.                                                ***


 *** WARNING in topology_amber.F:260 :: BOX information missing in CRD ***
 *** file.                                                             ***


 AMBER_INFO| Reading Amber Topology File: ../sample_top/ace_ala_nme.top
 AMBER_INFO| Amber PrmTop V.8 or greater.
 AMBER_INFO| %VERSION  VERSION_STAMP = V0001.000  DATE = 10/28/08  19:16:32
 AMBER_INFO| Information from AMBER topology file:


 NATOM  =      22 NTYPES =       7 NBONH =      12 MBONA  =       9
 NTHETH =      25 MTHETA =      11 NPHIH =      41 MPHIA  =      17
 NHPARM =       0 NPARM  =       0 NNB   =      99 NRES   =       3
 NBONA  =       9 NTHETA =      11 NPHIA =      17 NUMBND =       8
 NUMANG =      16 NPTRA  =      16 NATYP =       7 NPHB   =       0
 IFBOX  =       0 NMXRS  =      10 IFCAP =       0 NEXTRA =       0

 
 FORCEFIELD| WARNING: A non Critical ForceField parameter is missing! CP2K GOES!
 FORCEFIELD| Non critical parameters are:Urey-Bradley,Torsions,Impropers, Opbends and 1-4
 FORCEFIELD| All missing parameters will not contribute to the potential energy!
 FORCEFIELD| Activate the print key FF_INFO to have a list of missing parameters
 
 CHARGE_INFO| Total Charge of the Classical System:                    -0.000000

 SPLINE_INFO| Generating 78 splines for NONBONDED14 interactions 
              Due to 12 different atomic kinds
  ...7  ...14  ...21  ...28  ...35  ...42  ...49  ...56  ...63  ...70  ...77

 SPLINE_INFO| Number of unique splines computed:            28
 SPLINE_INFO| Done

 SPLINE_INFO| Generating 78 splines for NONBONDED interactions 
              Due to 12 different atomic kinds
  ...7  ...14  ...21  ...28  ...35  ...42  ...49  ...56  ...63  ...70  ...77

 SPLINE_INFO| Number of unique splines computed:            28
 SPLINE_INFO| Done

 BFGS| Use rational function optimization for step estimation:                NO
 BFGS| Use model Hessian for initial guess:                                  YES
 BFGS| Restart Hessian:                                                       NO
 BFGS| Trust radius:                                                       0.472

 *******************************************************************************
 ***                     STARTING GEOMETRY OPTIMIZATION                      ***
 ***                                   BFGS                                  ***
 *******************************************************************************

 ENERGY| Total FORCE_EVAL ( FIST ) energy [a.u.]:             -0.102774676124307

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =        -0.1027746761
  Used time                  =                0.006
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

===================================================================================
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===================================================================================

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===================================================================================
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EXIT CODE:  255  MEANING:  RUNTIME FAIL
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     2     1     3
     1     3     4
     1     3     5
     1     3     6
     Mol(           3 ) New UB Count:            0           0

     Mol(           1 ) Old TORSION Count:           15          11
     1     2     5     6
     3     2     5     6
     4     2     5     6
     1     2     5     7
     2     5     7     8
     2     5     7     9
     2     7     5     6
     3     2     5     7
     4     2     5     7
     5     7     9    10
     5     7     9    11
     5     7     9    15
     5     9     7     8
     6     5     7     8
     6     5     7     9
     Mol(           2 ) Old TORSION Count:           27          19
     1     3     5     6
     1     3     5     7
     1     3     5     8
     1     3     9    10
     2     1     3     4
     2     1     3     5
     2     1     3     9
     4     3     5     6
     4     3     5     7
     4     3     5     8
     4     3     9    10
     5     3     9    10
     6     5     3     9
     7     5     3     9
     8     5     3     9
     1     3     9    11
     3     9    11    12
     3     9    11    13
     3    11     9    10
     4     3     9    11
     5     3     9    11
     9    11    13    14
     9    11    13    15
     9    11    13    16
     9    13    11    12
    10     9    11    12
    10     9    11    13
     Mol(           3 ) Old TORSION Count:            3           1
     2     1     3     4
     2     1     3     5
     2     1     3     6

 BFGS| Use rational function optimization for step estimation:                NO
 BFGS| Use model Hessian for initial guess:                                  YES
 BFGS| Restart Hessian:                                                       NO
 BFGS| Trust radius:                                                       0.472

 *******************************************************************************
 ***                     STARTING GEOMETRY OPTIMIZATION                      ***
 ***                                   BFGS                                  ***
 *******************************************************************************

 ENERGY| Total FORCE_EVAL ( FIST ) energy [a.u.]:             -0.102774676107102

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =        -0.1027746761
  Used time                  =                0.006
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

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/root/TEST-local-psmp-2022-06-04_11-08-32/QS/regtest-rma/H2O-OT-ASPC-1.inp.out : 
 Total energy: : ref = -17.13993294716181 new = -17.13993294752104  
 relative error :   2.09586054e-11 >  numerical tolerance = 4e-14  
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/root/TEST-local-psmp-2022-06-04_11-08-32/QS/regtest-rma/H2O-OT-ASPC-1_clusters.inp.out : 
 Total energy: : ref = -17.13993294716182 new = -17.13993294752104  
 relative error :   2.09579836e-11 >  numerical tolerance = 4e-14  
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/root/TEST-local-psmp-2022-06-04_11-08-32/QS/regtest-rma/H2O-6.inp.out : 
 Total energy: : ref = -17.14603641576940 new = -17.14603641519600  
 relative error :   3.34421827e-11 >  numerical tolerance = 2e-14  
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/root/TEST-local-psmp-2022-06-04_11-08-32/QMMM/QS/regtest-3/C4H10-qmmm-gauss-2.inp.out
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     6 P_Mix/Diag. 0.40E+00    0.0     0.09149520       -15.9546903454 -1.06E-02
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     7 DIIS/Diag.  0.16E-03    0.0     0.05507903       -15.9610465043 -6.36E-03
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     8 DIIS/Diag.  0.39E-05    0.0     0.00001162       -15.9705800205 -9.53E-03
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     9 DIIS/Diag.  0.93E-06    0.0     0.00000292       -15.9705800206 -8.17E-11

  *** SCF run converged in     9 steps ***


  Electronic density on regular grids:        -14.0000562868       -0.0000562868
  Core density on regular grids:               14.0378043780        0.0378043780
  Total charge density on r-space grids:        0.0377480912
  Total charge density g-space grids:           0.0377480912

  Overlap energy of the core charge distribution:               0.00001192100379
  Self energy of the core charge distribution:                -34.34084074792854
  Core Hamiltonian energy:                                     10.23627714728636
  Hartree energy:                                              14.97530668763456
  Exchange-correlation energy:                                 -5.22705576578589
  QM/MM Electrostatic energy:                                  -1.61427926277244

  Total energy:                                               -15.97058002056216

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     C        1          4.786769                             -0.786769
       2     C        1          4.829671                             -0.829671
       3     H        2          0.707746                              0.292254
       4     H        2          0.729359                              0.270641
       5     H        2          0.742793                              0.257207
       6     H        2          0.675379                              0.324621
       7     H        3          0.790429                              0.209571
       8     H        3          0.737854                              0.262146
 # Total charge                             14.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       C      1       4.000          5.621                        -1.621
      2       C      1       4.000          5.639                        -1.639
      3       H      2       1.000          0.445                         0.555
      4       H      2       1.000          0.445                         0.555
      5       H      2       1.000          0.449                         0.551
      6       H      2       1.000          0.434                         0.566
      7       H      3       1.000          0.467                         0.533
      8       H      3       1.000          0.455                         0.545

  Total Charge                                                            0.045
 !-----------------------------------------------------------------------------!
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
 QMMM| Evaluating forces on MM atoms due to the:
 QMMM| - QM/MM Coupling computed collocating the Gaussian Potential Functions.
 QMMM| QM/MM Nuclear Electrostatic Potential :                       1.634744739
 QMMM| QMMM Total Energy (QM + QMMM electronic + QMMM nuclear):    -14.335835281
 QMMM| MM energy NOT included in the above term! Check for:  FORCE_EVAL ( QMMM )
 QMMM| that includes both QM, QMMM and MM energy terms!

 ENERGY| Total FORCE_EVAL ( QMMM ) energy [a.u.]:            -14.315629807821466

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =       -14.3156298078
  Used time                  =                0.105
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

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===================================================================================
EXIT CODE:  255  MEANING:  RUNTIME FAIL
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
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/root/TEST-local-psmp-2022-06-04_11-08-32/QMMM/QS/regtest-3/C4H10-qmmm-gauss-9.inp.out
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     6 P_Mix/Diag. 0.40E+00    0.0     0.09149520       -15.9546903454 -1.06E-02
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     7 DIIS/Diag.  0.16E-03    0.0     0.05507903       -15.9610465043 -6.36E-03
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     8 DIIS/Diag.  0.39E-05    0.0     0.00001162       -15.9705800205 -9.53E-03
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     9 DIIS/Diag.  0.93E-06    0.0     0.00000292       -15.9705800206 -8.17E-11

  *** SCF run converged in     9 steps ***


  Electronic density on regular grids:        -14.0000562868       -0.0000562868
  Core density on regular grids:               14.0378043780        0.0378043780
  Total charge density on r-space grids:        0.0377480912
  Total charge density g-space grids:           0.0377480912

  Overlap energy of the core charge distribution:               0.00001192100379
  Self energy of the core charge distribution:                -34.34084074792854
  Core Hamiltonian energy:                                     10.23627714728636
  Hartree energy:                                              14.97530668763456
  Exchange-correlation energy:                                 -5.22705576578589
  QM/MM Electrostatic energy:                                  -1.61427926277244

  Total energy:                                               -15.97058002056216

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     C        1          4.786769                             -0.786769
       2     C        1          4.829671                             -0.829671
       3     H        2          0.707746                              0.292254
       4     H        2          0.729359                              0.270641
       5     H        2          0.742793                              0.257207
       6     H        2          0.675379                              0.324621
       7     H        3          0.790429                              0.209571
       8     H        3          0.737854                              0.262146
 # Total charge                             14.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       C      1       4.000          5.621                        -1.621
      2       C      1       4.000          5.639                        -1.639
      3       H      2       1.000          0.445                         0.555
      4       H      2       1.000          0.445                         0.555
      5       H      2       1.000          0.449                         0.551
      6       H      2       1.000          0.434                         0.566
      7       H      3       1.000          0.467                         0.533
      8       H      3       1.000          0.455                         0.545

  Total Charge                                                            0.045
 !-----------------------------------------------------------------------------!
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
 QMMM| Evaluating forces on MM atoms due to the:
 QMMM| - QM/MM Coupling computed collocating the Gaussian Potential Functions.
 QMMM| QM/MM Nuclear Electrostatic Potential :                       1.634744739
 QMMM| QMMM Total Energy (QM + QMMM electronic + QMMM nuclear):    -14.335835281
 QMMM| MM energy NOT included in the above term! Check for:  FORCE_EVAL ( QMMM )
 QMMM| that includes both QM, QMMM and MM energy terms!

 ENERGY| Total FORCE_EVAL ( QMMM ) energy [a.u.]:            -14.310598290184943

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =       -14.3105982902
  Used time                  =                0.104
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 0 PID 1091979 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 1 PID 1091980 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 2 PID 1091981 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 3 PID 1091982 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================
EXIT CODE:  255  MEANING:  RUNTIME FAIL
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
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/root/TEST-local-psmp-2022-06-04_11-08-32/QMMM/QS/regtest-3/C4H10-qmmm-gauss-10.inp.out
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     7 DIIS/Diag.  0.70E-03    0.0     0.04253216       -62.8420802753  2.72E-02
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     8 DIIS/Diag.  0.25E-04    0.0     0.00006510       -62.8011355244  4.09E-02
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     9 DIIS/Diag.  0.94E-05    0.0     0.00002715       -62.8011355267 -2.34E-09
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
    10 DIIS/Diag.  0.42E-05    0.0     0.00000742       -62.8011355269 -1.15E-10

  *** SCF run converged in    10 steps ***


  Electronic density on regular grids:        -26.0316717221       -0.0316717221
  Core density on regular grids:               26.0558857606        0.0558857606
  Total charge density on r-space grids:        0.0242140385
  Total charge density g-space grids:           0.0242140385

  Overlap energy of the core charge distribution:               0.00008659176203
  Self energy of the core charge distribution:               -158.02868528834065
  Core Hamiltonian energy:                                     48.15065536491268
  Hartree energy:                                              64.53721300882751
  Exchange-correlation energy:                                -14.11435182803849
  QM/MM Electrostatic energy:                                  -3.34605337598431

  Total energy:                                               -62.80113552686124

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     C        1          4.270588                             -0.270588
       2     C        1          4.401516                             -0.401516
       3     H        2          0.865335                              0.134665
       4     H        2          0.725476                              0.274524
       5     H        2          0.758368                              0.241632
       6     H        2          0.799261                              0.200739
       7     F        3          7.179547                             -0.179547
       8     F        3          6.999908                              0.000092
 # Total charge                             26.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       C      1       4.000          4.670                        -0.670
      2       C      1       4.000          4.687                        -0.687
      3       H      2       1.000          0.545                         0.455
      4       H      2       1.000          0.451                         0.549
      5       H      2       1.000          0.466                         0.534
      6       H      2       1.000          0.514                         0.486
      7       F      3       7.000          7.357                        -0.357
      8       F      3       7.000          7.309                        -0.309

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
 QMMM| Evaluating forces on MM atoms due to the:
 QMMM| - QM/MM Coupling computed collocating the Gaussian Potential Functions.
 QMMM| QM/MM Nuclear Electrostatic Potential :                       3.400601664
 QMMM| QMMM Total Energy (QM + QMMM electronic + QMMM nuclear):    -59.400533863
 QMMM| MM energy NOT included in the above term! Check for:  FORCE_EVAL ( QMMM )
 QMMM| that includes both QM, QMMM and MM energy terms!

 ENERGY| Total FORCE_EVAL ( QMMM ) energy [a.u.]:            -59.380328389279924

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =       -59.3803283893
  Used time                  =                0.115
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 0 PID 1107195 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 1 PID 1107196 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 2 PID 1107197 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 3 PID 1107198 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================
EXIT CODE:  255  MEANING:  RUNTIME FAIL
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
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/root/TEST-local-psmp-2022-06-04_11-08-32/QMMM/QS/regtest-3/C4H10-qmmm-gauss-11.inp.out
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     8 DIIS/Diag.  0.70E-04    0.0     0.00020164       -66.2064328159 -4.04E-02
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     9 DIIS/Diag.  0.14E-03    0.0     0.00037286       -66.2064327489  6.70E-08
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
    10 DIIS/Diag.  0.24E-04    0.0     0.00002870       -66.2064328369 -8.79E-08
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
    11 DIIS/Diag.  0.22E-05    0.0     0.00000233       -66.2064328376 -7.50E-10

  *** SCF run converged in    11 steps ***


  Electronic density on regular grids:        -26.0619163164       -0.0619163164
  Core density on regular grids:               26.0211463696        0.0211463696
  Total charge density on r-space grids:       -0.0407699467
  Total charge density g-space grids:          -0.0407699467

  Overlap energy of the core charge distribution:               0.00000518434406
  Self energy of the core charge distribution:               -158.02868528834065
  Core Hamiltonian energy:                                     44.37877686771591
  Hartree energy:                                              64.45003038531853
  Exchange-correlation energy:                                -13.47414778212702
  QM/MM Electrostatic energy:                                  -3.53241220451893

  Total energy:                                               -66.20643283760812

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     C        1          4.620799                             -0.620799
       2     C        1          4.540487                             -0.540487
       3     H        2          0.764797                              0.235203
       4     H        2          0.780428                              0.219572
       5     H        2          0.781546                              0.218454
       6     H        2          0.739959                              0.260041
       7     F        3          6.824970                              0.175030
       8     F        3          6.947013                              0.052987
 # Total charge                             26.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       C      1       4.000          4.960                        -0.960
      2       C      1       4.000          4.880                        -0.880
      3       H      2       1.000          0.464                         0.536
      4       H      2       1.000          0.460                         0.540
      5       H      2       1.000          0.463                         0.537
      6       H      2       1.000          0.459                         0.541
      7       F      3       7.000          7.126                        -0.126
      8       F      3       7.000          7.221                        -0.221

  Total Charge                                                           -0.034
 !-----------------------------------------------------------------------------!
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
 QMMM| Evaluating forces on MM atoms due to the:
 QMMM| - QM/MM Coupling computed collocating the Gaussian Potential Functions.
 QMMM| QM/MM Nuclear Electrostatic Potential :                       3.632750191
 QMMM| QMMM Total Energy (QM + QMMM electronic + QMMM nuclear):    -62.573682647
 QMMM| MM energy NOT included in the above term! Check for:  FORCE_EVAL ( QMMM )
 QMMM| that includes both QM, QMMM and MM energy terms!

 ENERGY| Total FORCE_EVAL ( QMMM ) energy [a.u.]:            -62.553477173451753

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =       -62.5534771735
  Used time                  =                0.114
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 0 PID 1122455 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 1 PID 1122456 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 2 PID 1122457 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 3 PID 1122458 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================
EXIT CODE:  255  MEANING:  RUNTIME FAIL
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
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/root/TEST-local-psmp-2022-06-04_11-08-32/QMMM/QS/regtest-3/C11H24-qmmm-gauss-0.inp.out
  Electronic density on regular grids:        -25.9996312155        0.0003687845
  Core density on regular grids:               25.8908339290       -0.1091660710
  Total charge density on r-space grids:       -0.1087972865
  Total charge density g-space grids:          -0.1087972865

  Overlap energy of the core charge distribution:               0.00002966484903
  Self energy of the core charge distribution:                -65.86073357811829
  Core Hamiltonian energy:                                     20.19528245340152
  Hartree energy:                                              26.94698772706886
  Exchange-correlation energy:                                 -9.99571888024731
  QM/MM Electrostatic energy:                                  -1.48533232802237

  Total energy:                                               -30.19948494106855

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     C        1          4.838658                             -0.838658
       2     C        1          4.503064                             -0.503064
       3     C        1          4.516397                             -0.516397
       4     C        1          4.861869                             -0.861869
       5     H        2          0.722105                              0.277895
       6     H        2          0.714771                              0.285229
       7     H        2          0.733248                              0.266752
       8     H        2          0.746121                              0.253879
       9     H        2          0.720258                              0.279742
      10     H        2          0.757947                              0.242053
      11     H        2          0.713563                              0.286437
      12     H        2          0.714422                              0.285578
      13     H        3          0.737671                              0.262329
      14     H        3          0.719906                              0.280094
 # Total charge                             26.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       C      1       4.000          5.634                        -1.634
      2       C      1       4.000          5.049                        -1.049
      3       C      1       4.000          5.057                        -1.057
      4       C      1       4.000          5.639                        -1.639
      5       H      2       1.000          0.450                         0.550
      6       H      2       1.000          0.444                         0.556
      7       H      2       1.000          0.461                         0.539
      8       H      2       1.000          0.467                         0.533
      9       H      2       1.000          0.458                         0.542
     10       H      2       1.000          0.471                         0.529
     11       H      2       1.000          0.446                         0.554
     12       H      2       1.000          0.447                         0.553
     13       H      3       1.000          0.458                         0.542
     14       H      3       1.000          0.451                         0.549

  Total Charge                                                            0.069
 !-----------------------------------------------------------------------------!
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
 QMMM| Evaluating forces on MM atoms due to the:
 QMMM| - QM/MM Coupling computed collocating the Gaussian Potential Functions.
 QMMM| QM/MM Nuclear Electrostatic Potential :                       1.489536769
 QMMM| QMMM Total Energy (QM + QMMM electronic + QMMM nuclear):    -28.709948173
 QMMM| MM energy NOT included in the above term! Check for:  FORCE_EVAL ( QMMM )
 QMMM| that includes both QM, QMMM and MM energy terms!

 ENERGY| Total FORCE_EVAL ( QMMM ) energy [a.u.]:            -28.627905120146032

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =       -28.6279051201
  Used time                  =                0.218
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 0 PID 1137659 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
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=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 2 PID 1137661 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 3 PID 1137662 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================
EXIT CODE:  255  MEANING:  RUNTIME FAIL
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/root/TEST-local-psmp-2022-06-04_11-08-32/QMMM/QS/regtest-3/constr.inp.out
  Electronic density on regular grids:        -25.9996312155        0.0003687845
  Core density on regular grids:               25.8908339290       -0.1091660710
  Total charge density on r-space grids:       -0.1087972865
  Total charge density g-space grids:          -0.1087972865

  Overlap energy of the core charge distribution:               0.00002966484903
  Self energy of the core charge distribution:                -65.86073357811829
  Core Hamiltonian energy:                                     20.19528245340133
  Hartree energy:                                              26.94698772706902
  Exchange-correlation energy:                                 -9.99571888024736
  QM/MM Electrostatic energy:                                  -1.48533232802238

  Total energy:                                               -30.19948494106865

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     C        1          4.838658                             -0.838658
       2     C        1          4.503064                             -0.503064
       3     C        1          4.516397                             -0.516397
       4     C        1          4.861869                             -0.861869
       5     H        2          0.722105                              0.277895
       6     H        2          0.714771                              0.285229
       7     H        2          0.733248                              0.266752
       8     H        2          0.746121                              0.253879
       9     H        2          0.720258                              0.279742
      10     H        2          0.757947                              0.242053
      11     H        2          0.713563                              0.286437
      12     H        2          0.714422                              0.285578
      13     H        3          0.737671                              0.262329
      14     H        3          0.719906                              0.280094
 # Total charge                             26.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       C      1       4.000          5.634                        -1.634
      2       C      1       4.000          5.049                        -1.049
      3       C      1       4.000          5.057                        -1.057
      4       C      1       4.000          5.639                        -1.639
      5       H      2       1.000          0.450                         0.550
      6       H      2       1.000          0.444                         0.556
      7       H      2       1.000          0.461                         0.539
      8       H      2       1.000          0.467                         0.533
      9       H      2       1.000          0.458                         0.542
     10       H      2       1.000          0.471                         0.529
     11       H      2       1.000          0.446                         0.554
     12       H      2       1.000          0.447                         0.553
     13       H      3       1.000          0.458                         0.542
     14       H      3       1.000          0.451                         0.549

  Total Charge                                                            0.069
 !-----------------------------------------------------------------------------!
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
 QMMM| Evaluating forces on MM atoms due to the:
 QMMM| - QM/MM Coupling computed collocating the Gaussian Potential Functions.
 QMMM| QM/MM Nuclear Electrostatic Potential :                       1.489536769
 QMMM| QMMM Total Energy (QM + QMMM electronic + QMMM nuclear):    -28.709948173
 QMMM| MM energy NOT included in the above term! Check for:  FORCE_EVAL ( QMMM )
 QMMM| that includes both QM, QMMM and MM energy terms!

 ENERGY| Total FORCE_EVAL ( QMMM ) energy [a.u.]:            -28.627905120146146

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =       -28.6279051201
  Used time                  =                0.220
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 0 PID 1153160 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 1 PID 1153161 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 2 PID 1153162 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 3 PID 1153163 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================
EXIT CODE:  255  MEANING:  RUNTIME FAIL
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/root/TEST-local-psmp-2022-06-04_11-08-32/QS/regtest-mp2-4/H2O_NO_HFX.inp.out : 
 ENERGY| Total FORCE_EVAL : ref = -17.253519557463612 new = -17.291361075983044  
 relative error :   2.18846384e-03 >  numerical tolerance = 2e-13  
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/root/TEST-local-psmp-2022-06-04_11-08-32/QS/regtest-gpw-6-4/c8_broy_gop.inp.out
 MO|     21               0.028139               0.765690               0.000000
 MO|     22               0.028187               0.767011               0.000000
 MO|     23               0.028814               0.784081               0.000000
 MO|     24               0.063784               1.735655               0.000000
 MO|     25               0.063859               1.737692               0.000000
 MO|     26               0.065435               1.780590               0.000000
 MO|     27               0.147566               4.015477               0.000000
 MO|     28               0.147641               4.017520               0.000000
 MO|     29               0.148315               4.035854               0.000000
 MO|     30               0.148344               4.036651               0.000000
 MO|     31               0.148347               4.036720               0.000000
 MO|     32               0.149594               4.070648               0.000000
 MO|     33               0.413304              11.246571               0.000000
 MO|     34               0.413535              11.252858               0.000000
 MO|     35               0.413602              11.254691               0.000000
 MO|     36               0.413967              11.264601               0.000000
 MO| Sum:                                                              32.000000
 MO| E(Fermi):           -0.022732 a.u.         -0.618575 eV


 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     C        1          4.003414                             -0.003414
       2     C        1          4.001062                             -0.001062
       3     C        1          3.999762                              0.000238
       4     C        1          3.998711                              0.001289
       5     C        1          3.999739                              0.000261
       6     C        1          3.998760                              0.001240
       7     C        1          3.999687                              0.000313
       8     C        1          3.998866                              0.001134
 # Total charge                             32.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       C      1       4.000          4.003                        -0.003
      2       C      1       4.000          3.998                         0.002
      3       C      1       4.000          4.000                         0.000
      4       C      1       4.000          4.000                         0.000
      5       C      1       4.000          4.000                         0.000
      6       C      1       4.000          4.000                         0.000
      7       C      1       4.000          4.000                         0.000
      8       C      1       4.000          4.000                         0.000

  Total Charge                                                            0.001
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:              -43.775531678311047

 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      C           0.04119837     0.04303858     0.04697548
      2      1      C          -0.00199397    -0.00203677    -0.00212828
      3      1      C           0.00182039     0.00200510     0.00220644
      4      1      C          -0.00086543    -0.00244034    -0.00262227
      5      1      C           0.00193061     0.00191765     0.00222882
      6      1      C          -0.00239136    -0.00107446    -0.00267073
      7      1      C           0.00197956     0.00207683     0.00213931
      8      1      C          -0.00242050    -0.00251779    -0.00159151
 SUM OF ATOMIC FORCES           0.03925768     0.04096880     0.04453725     0.07213304

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =       -43.7755316783
  Used time                  =                0.284
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 0 PID 1189311 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 1 PID 1189312 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 2 PID 1189313 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 3 PID 1189314 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================
EXIT CODE:  255  MEANING:  RUNTIME FAIL
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/root/TEST-local-psmp-2022-06-04_11-08-32/QS/regtest-gpw-6-4/c8_broy_gapw_gop.inp.out
 MO|     28               0.129424               3.521802               0.000000
 MO|     29               0.129668               3.528446               0.000000
 MO|     30               0.129778               3.531426               0.000000
 MO|     31               0.129782               3.531548               0.000000
 MO|     32               0.131418               3.576071               0.000000
 MO|     33               0.406969              11.074190               0.000000
 MO|     34               0.407028              11.075804               0.000000
 MO|     35               0.407103              11.077825               0.000000
 MO|     36               0.407299              11.083162               0.000000
 MO| Sum:                                                              32.000000
 MO| E(Fermi):           -0.032888 a.u.         -0.894932 eV


 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     C        1          3.976870                              0.023130
       2     C        1          4.012215                             -0.012215
       3     C        1          4.004239                             -0.004239
       4     C        1          3.999114                              0.000886
       5     C        1          4.004162                             -0.004162
       6     C        1          3.999398                              0.000602
       7     C        1          4.003983                             -0.003983
       8     C        1          4.000019                             -0.000019
 # Total charge                             32.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       C      1       4.000          3.980                         0.020
      2       C      1       4.000          4.010                        -0.010
      3       C      1       4.000          4.004                        -0.004
      4       C      1       4.000          4.000                         0.000
      5       C      1       4.000          4.004                        -0.004
      6       C      1       4.000          4.000                         0.000
      7       C      1       4.000          4.003                        -0.003
      8       C      1       4.000          4.000                        -0.000

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

************************************************************************
 WARNING: rho0 calculated on the local grid is  :                      0.32272309E+02
          rho0 calculated on the global grid is :                      0.32319546E+02
          bad integration
************************************************************************


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:              -41.328211440935789

 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      C           0.54558013     0.56992314     0.62205753
      2      1      C          -0.00190884    -0.00192489    -0.00195803
      3      1      C           0.00103613     0.00099941     0.00110831
      4      1      C          -0.00021333    -0.00118773    -0.00128464
      5      1      C           0.00094915     0.00108355     0.00110837
      6      1      C          -0.00110795    -0.00026682    -0.00124867
      7      1      C           0.00094929     0.00099961     0.00118637
      8      1      C          -0.00103005    -0.00107385    -0.00038079
 SUM OF ATOMIC FORCES           0.54425452     0.56855243     0.62058846     1.00229481

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =       -41.3282114409
  Used time                  =                0.455
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 0 PID 1204630 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 1 PID 1204631 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 2 PID 1204632 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 3 PID 1204633 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================
EXIT CODE:  255  MEANING:  RUNTIME FAIL
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/root/TEST-local-psmp-2022-06-04_11-08-32/Fist/regtest-5-vib/N3dye_geoopt.inp.out
    49    5   Ca1        4.851329   -0.032193   -0.828739      0.22      40.0800
    50    3   C          6.316610   -0.058533   -1.122198      0.62      12.0110
    51    1   O          6.761246   -0.629762   -2.095300     -0.54      15.9990
    52    4   OH         7.096929    0.547903   -0.268655     -0.59      15.9990
    53    6   Ca3        4.334502    0.624912    0.292029     -0.31      40.0800
    54    7   Ha2        4.993329    1.139662    0.993026      0.16       1.0080
    55    8   Ca4        2.948506    0.585792    0.505874      0.27      40.0800
    56    9   H4         2.494903    1.062183    1.371257      0.09       1.0080
    57   10   Nb         2.073088   -0.047221   -0.330510     -0.53      92.9060
    58    2   HO         0.814073   -4.638724   -6.632574      0.45     164.9300
    59    2   HO        -3.788765    4.541951   -4.982948      0.45     164.9300



 PW_GRID| Information for grid number                                          2
 PW_GRID| Grid distributed over                                     4 processors
 PW_GRID| Real space group dimensions                                     4    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      9.3
 PW_GRID| spherical cutoff:                                                  YES
 PW_GRID| Grid points within cutoff                                        22198
 PW_GRID|   Bounds   1            -22      22                Points:          45
 PW_GRID|   Bounds   2            -22      22                Points:          45
 PW_GRID|   Bounds   3            -22      22                Points:          45
 PW_GRID| Volume element (a.u.^3)  0.3610         Volume (a.u.^3)     32891.9779
 PW_GRID| Grid span                                                    HALFSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             5549.5        5591        5502
 PW_GRID|   G-Rays                                 378.2         380         377
 PW_GRID|   Real Space Points                    22781.2       24300       22275

 PW_GRID| Information for grid number                                          1
 PW_GRID| Cutoff [a.u.]                                                      9.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -12      12                Points:          25
 PW_GRID|   Bounds   2            -12      12                Points:          25
 PW_GRID|   Bounds   3            -12      12                Points:          25
 PW_GRID| Volume element (a.u.^3)  0.3610         Volume (a.u.^3)      5639.9139
 PW_GRID| Grid span                                                    HALFSPACE
 EWALD| Gaussian tolerance (effective)                                0.1000E-05
 EWALD| Small box grid                                            25    25    25
 EWALD| Full box grid                                             45    45    45

 RS_GRID| Information for grid number                                          2
 RS_GRID|   Bounds   1            -22      22                Points:          45
 RS_GRID|   Bounds   2            -22      22                Points:          45
 RS_GRID|   Bounds   3            -22      22                Points:          45
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 BFGS| Use rational function optimization for step estimation:                NO
 BFGS| Use model Hessian for initial guess:                                  YES
 BFGS| Restart Hessian:                                                       NO
 BFGS| Trust radius:                                                       0.472

 *******************************************************************************
 ***                     STARTING GEOMETRY OPTIMIZATION                      ***
 ***                                   BFGS                                  ***
 *******************************************************************************

 MM_DIPOLE| Dipole type                                   periodic (Berry phase)
 MM_DIPOLE| Moment [a.u.]           2.26874546      -0.43223473      -6.98874549
 MM_DIPOLE| Moment [Debye]          5.76657521      -1.09863099     -17.76361751
 MM_DIPOLE| Derivative [a.u.]       0.00000000       0.00000000       0.00000000

 ENERGY| Total FORCE_EVAL ( FIST ) energy [a.u.]:              0.569594681163073

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =         0.5695946812
  Used time                  =                0.033
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 0 PID 1223392 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 1 PID 1223393 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 2 PID 1223394 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 3 PID 1223395 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================
EXIT CODE:  255  MEANING:  RUNTIME FAIL
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/root/TEST-local-psmp-2022-06-04_11-08-32/Fist/regtest-5-vib/N3dye_vib_bfgs.inp.out
    24    9   H4         1.268588    1.726792   -2.052583      0.09       1.0080
    25   14   Nt        -0.580623    1.016613   -1.445946     -0.53      14.0070
    26   15   Ru         0.081596   -0.261407   -0.023894      2.00     101.0700
    27   16   N2         0.404051   -1.616631    1.422478     -0.72      14.0070
    28   17   C1         0.612709   -2.515802    2.224237      0.42      12.0110
    29   18   S2         0.860938   -3.735243    3.236590     -0.69      32.0640
    30   16   N2         0.119690    0.854512    1.644601     -0.72      14.0070
    31   17   C1         0.105000    1.619237    2.598191      0.42      12.0110
    32   18   S2         0.093972    2.667064    3.812860     -0.69      32.0640
    33   14   Nt         0.367896   -1.295627   -1.739134     -0.53      14.0070
    34    8   Ca4       -0.578968   -2.002466   -2.421138      0.27      40.0800
    35    9   H4        -1.582624   -1.937963   -2.012077      0.09       1.0080
    36    6   Ca3       -0.305691   -2.758869   -3.566305     -0.31      40.0800
    37    7   Ha2       -1.095517   -3.304276   -4.085545      0.16       1.0080
    38    5   Ca1        1.015261   -2.809671   -4.022308      0.22      40.0800
    39    3   C          1.396928   -3.588711   -5.233552      0.62      12.0110
    40    1   O          2.542399   -3.640197   -5.627223     -0.54      15.9990
    41    2   HO         8.021184    0.503008   -0.608679      0.45     164.9300
    42    4   OH         0.427241   -4.203127   -5.850092     -0.59      15.9990
    43   12   Ca2        2.013595   -2.123175   -3.330231     -0.43      40.0800
    44   13   Ha1        3.034809   -2.197370   -3.698141      0.18       1.0080
    45   11   Ca5        1.664091   -1.385928   -2.183211      0.41      40.0800
    46   11   Ca5        2.600738   -0.703363   -1.410456      0.41      40.0800
    47   12   Ca2        3.981587   -0.697008   -1.697406     -0.43      40.0800
    48   13   Ha1        4.411296   -1.217209   -2.550411      0.18       1.0080
    49    5   Ca1        4.851329   -0.032193   -0.828739      0.22      40.0800
    50    3   C          6.316610   -0.058533   -1.122198      0.62      12.0110
    51    1   O          6.761246   -0.629762   -2.095300     -0.54      15.9990
    52    4   OH         7.096929    0.547903   -0.268655     -0.59      15.9990
    53    6   Ca3        4.334502    0.624912    0.292029     -0.31      40.0800
    54    7   Ha2        4.993329    1.139662    0.993026      0.16       1.0080
    55    8   Ca4        2.948506    0.585792    0.505874      0.27      40.0800
    56    9   H4         2.494903    1.062183    1.371257      0.09       1.0080
    57   10   Nb         2.073088   -0.047221   -0.330510     -0.53      92.9060
    58    2   HO         0.814073   -4.638724   -6.632574      0.45     164.9300
    59    2   HO        -3.788765    4.541951   -4.982948      0.45     164.9300



 PW_GRID| Information for grid number                                          2
 PW_GRID| Grid distributed over                                     4 processors
 PW_GRID| Real space group dimensions                                     4    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      9.3
 PW_GRID| spherical cutoff:                                                  YES
 PW_GRID| Grid points within cutoff                                        22198
 PW_GRID|   Bounds   1            -22      22                Points:          45
 PW_GRID|   Bounds   2            -22      22                Points:          45
 PW_GRID|   Bounds   3            -22      22                Points:          45
 PW_GRID| Volume element (a.u.^3)  0.3610         Volume (a.u.^3)     32891.9779
 PW_GRID| Grid span                                                    HALFSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             5549.5        5591        5502
 PW_GRID|   G-Rays                                 378.2         380         377
 PW_GRID|   Real Space Points                    22781.2       24300       22275

 PW_GRID| Information for grid number                                          1
 PW_GRID| Cutoff [a.u.]                                                      9.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -12      12                Points:          25
 PW_GRID|   Bounds   2            -12      12                Points:          25
 PW_GRID|   Bounds   3            -12      12                Points:          25
 PW_GRID| Volume element (a.u.^3)  0.3610         Volume (a.u.^3)      5639.9139
 PW_GRID| Grid span                                                    HALFSPACE
 EWALD| Gaussian tolerance (effective)                                0.1000E-05
 EWALD| Small box grid                                            25    25    25
 EWALD| Full box grid                                             45    45    45

 RS_GRID| Information for grid number                                          2
 RS_GRID|   Bounds   1            -22      22                Points:          45
 RS_GRID|   Bounds   2            -22      22                Points:          45
 RS_GRID|   Bounds   3            -22      22                Points:          45
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 *******************************************************************************
 *******************************************************************************
 **                                                                           **
 **  #  #   #    #                  #     #                      ##           **
 **  #  #        ###   # ##   ###  ####         ##   # #    ###   #           **
 **  #  #   #    #  #  ##    #  #   #     #    #  #  ## #  #  #   #           **
 **   ##    #    #  #  #     # ##   #     #    #  #  #  #  # ##   #           **
 **   ##    #    ###   #      # #    ##   #     ##   #  #   # #  ###          **
 **                                                                           **
 **   ##               ##                 #                                   **
 **  #  #  # #    ###   #    #  #   ###         ###                           **
 **  #  #  ## #  #  #   #    #  #  ##     #    ##                             **
 **  ####  #  #  # ##   #     ###    ##   #      ##  N. Replicas:           1 **
 **  #  #  #  #   # #  ###      #  ###    #    ###   N. Procs/Rep:          4 **
 **                           ##                                              **
 **                                       T. Laino  and F. Schiffmann         **
 **                                       2008 - 2015                         **
 *******************************************************************************
 *******************************************************************************

 REPLICA| layout of the replica grid, number of groups                         1
 REPLICA| layout of the replica grid, size of each group                       4
 REPLICA| MPI process to grid (group,rank) correspondence:
  (   0 :    0,   0)  (   1 :    0,   1)  (   2 :    0,   2)  (   3 :    0,   3)
Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE:  1  MEANING:  RUNTIME FAIL
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/root/TEST-local-psmp-2022-06-04_11-08-32/Fist/regtest-5-vib/N3dye_vib_bfgs2.inp.out
    24    9   H4         1.268588    1.726792   -2.052583      0.09       1.0080
    25   14   Nt        -0.580623    1.016613   -1.445946     -0.53      14.0070
    26   15   Ru         0.081596   -0.261407   -0.023894      2.00     101.0700
    27   16   N2         0.404051   -1.616631    1.422478     -0.72      14.0070
    28   17   C1         0.612709   -2.515802    2.224237      0.42      12.0110
    29   18   S2         0.860938   -3.735243    3.236590     -0.69      32.0640
    30   16   N2         0.119690    0.854512    1.644601     -0.72      14.0070
    31   17   C1         0.105000    1.619237    2.598191      0.42      12.0110
    32   18   S2         0.093972    2.667064    3.812860     -0.69      32.0640
    33   14   Nt         0.367896   -1.295627   -1.739134     -0.53      14.0070
    34    8   Ca4       -0.578968   -2.002466   -2.421138      0.27      40.0800
    35    9   H4        -1.582624   -1.937963   -2.012077      0.09       1.0080
    36    6   Ca3       -0.305691   -2.758869   -3.566305     -0.31      40.0800
    37    7   Ha2       -1.095517   -3.304276   -4.085545      0.16       1.0080
    38    5   Ca1        1.015261   -2.809671   -4.022308      0.22      40.0800
    39    3   C          1.396928   -3.588711   -5.233552      0.62      12.0110
    40    1   O          2.542399   -3.640197   -5.627223     -0.54      15.9990
    41    2   HO         8.021184    0.503008   -0.608679      0.45     164.9300
    42    4   OH         0.427241   -4.203127   -5.850092     -0.59      15.9990
    43   12   Ca2        2.013595   -2.123175   -3.330231     -0.43      40.0800
    44   13   Ha1        3.034809   -2.197370   -3.698141      0.18       1.0080
    45   11   Ca5        1.664091   -1.385928   -2.183211      0.41      40.0800
    46   11   Ca5        2.600738   -0.703363   -1.410456      0.41      40.0800
    47   12   Ca2        3.981587   -0.697008   -1.697406     -0.43      40.0800
    48   13   Ha1        4.411296   -1.217209   -2.550411      0.18       1.0080
    49    5   Ca1        4.851329   -0.032193   -0.828739      0.22      40.0800
    50    3   C          6.316610   -0.058533   -1.122198      0.62      12.0110
    51    1   O          6.761246   -0.629762   -2.095300     -0.54      15.9990
    52    4   OH         7.096929    0.547903   -0.268655     -0.59      15.9990
    53    6   Ca3        4.334502    0.624912    0.292029     -0.31      40.0800
    54    7   Ha2        4.993329    1.139662    0.993026      0.16       1.0080
    55    8   Ca4        2.948506    0.585792    0.505874      0.27      40.0800
    56    9   H4         2.494903    1.062183    1.371257      0.09       1.0080
    57   10   Nb         2.073088   -0.047221   -0.330510     -0.53      92.9060
    58    2   HO         0.814073   -4.638724   -6.632574      0.45     164.9300
    59    2   HO        -3.788765    4.541951   -4.982948      0.45     164.9300



 PW_GRID| Information for grid number                                          2
 PW_GRID| Grid distributed over                                     4 processors
 PW_GRID| Real space group dimensions                                     4    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      9.3
 PW_GRID| spherical cutoff:                                                  YES
 PW_GRID| Grid points within cutoff                                        22198
 PW_GRID|   Bounds   1            -22      22                Points:          45
 PW_GRID|   Bounds   2            -22      22                Points:          45
 PW_GRID|   Bounds   3            -22      22                Points:          45
 PW_GRID| Volume element (a.u.^3)  0.3610         Volume (a.u.^3)     32891.9779
 PW_GRID| Grid span                                                    HALFSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             5549.5        5591        5502
 PW_GRID|   G-Rays                                 378.2         380         377
 PW_GRID|   Real Space Points                    22781.2       24300       22275

 PW_GRID| Information for grid number                                          1
 PW_GRID| Cutoff [a.u.]                                                      9.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -12      12                Points:          25
 PW_GRID|   Bounds   2            -12      12                Points:          25
 PW_GRID|   Bounds   3            -12      12                Points:          25
 PW_GRID| Volume element (a.u.^3)  0.3610         Volume (a.u.^3)      5639.9139
 PW_GRID| Grid span                                                    HALFSPACE
 EWALD| Gaussian tolerance (effective)                                0.1000E-05
 EWALD| Small box grid                                            25    25    25
 EWALD| Full box grid                                             45    45    45

 RS_GRID| Information for grid number                                          2
 RS_GRID|   Bounds   1            -22      22                Points:          45
 RS_GRID|   Bounds   2            -22      22                Points:          45
 RS_GRID|   Bounds   3            -22      22                Points:          45
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 *******************************************************************************
 *******************************************************************************
 **                                                                           **
 **  #  #   #    #                  #     #                      ##           **
 **  #  #        ###   # ##   ###  ####         ##   # #    ###   #           **
 **  #  #   #    #  #  ##    #  #   #     #    #  #  ## #  #  #   #           **
 **   ##    #    #  #  #     # ##   #     #    #  #  #  #  # ##   #           **
 **   ##    #    ###   #      # #    ##   #     ##   #  #   # #  ###          **
 **                                                                           **
 **   ##               ##                 #                                   **
 **  #  #  # #    ###   #    #  #   ###         ###                           **
 **  #  #  ## #  #  #   #    #  #  ##     #    ##                             **
 **  ####  #  #  # ##   #     ###    ##   #      ##  N. Replicas:           1 **
 **  #  #  #  #   # #  ###      #  ###    #    ###   N. Procs/Rep:          4 **
 **                           ##                                              **
 **                                       T. Laino  and F. Schiffmann         **
 **                                       2008 - 2015                         **
 *******************************************************************************
 *******************************************************************************

 REPLICA| layout of the replica grid, number of groups                         1
 REPLICA| layout of the replica grid, size of each group                       4
 REPLICA| MPI process to grid (group,rank) correspondence:
  (   0 :    0,   0)  (   1 :    0,   1)  (   2 :    0,   2)  (   3 :    0,   3)
Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE:  1  MEANING:  RUNTIME FAIL
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/root/TEST-local-psmp-2022-06-04_11-08-32/Fist/regtest-2/H2O_cs_intra_geo_opt.inp.out

 # Atom   Kind   Element          X              Y              Z
      1      1      O          -0.00025257    -0.01526287     0.00120918
      4      1      O           0.00000915    -0.01330615     0.00075418
 SUM OF SHELL FORCES           -0.00024342    -0.02856902     0.00196336     0.02863744

 GRAND TOTAL FORCE              0.00000000     0.00000000    -0.00000000     0.00000000

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =        -0.9174188562
  Used time                  =                0.021
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

 ENERGY| Total FORCE_EVAL ( FIST ) energy [a.u.]:             -0.917543033828994

 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      O           0.00000000     0.00000000     0.00000000
      2      2      H          -0.00015992     0.00660951     0.00203217
      3      2      H           0.00022931     0.00161176    -0.00205390
      4      1      O           0.00000000     0.00000000     0.00000000
      5      2      H          -0.00279097     0.00341818    -0.00029023
      6      2      H           0.00274683     0.00350782     0.00029680
 SUM OF ATOMIC FORCES           0.00002525     0.01514726    -0.00001515     0.01514729

 CORE FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      O          -0.00019277    -0.01495021     0.00062315
      4      1      O           0.00007698    -0.01281111     0.00038127
 SUM OF CORE FORCES            -0.00011578    -0.02776132     0.00100443     0.02777973

 SHELL FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      O           0.00012988     0.00681496    -0.00061618
      4      1      O          -0.00003935     0.00579909    -0.00037310
 SUM OF SHELL FORCES            0.00009053     0.01261405    -0.00098927     0.01265311

 GRAND TOTAL FORCE             -0.00000000     0.00000000    -0.00000000     0.00000000

 --------  Informations at step =     1 ------------
  Optimization Method        =                 BFGS
  Total Energy               =        -0.9175430338
  Real energy change         =        -0.0001241776
  Predicted change in energy =        -0.0004194875
  Scaling factor             =         0.0000000000
  Step size                  =         0.0153759722
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =                0.016

  Convergence check :
  Max. step size             =         0.0153759722
  Conv. limit for step size  =         0.0010000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0059124692
  Conv. limit for RMS step   =         0.0003000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0149502144
  Conv. limit for gradients  =         0.0001000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0048434921
  Conv. limit for RMS grad.  =         0.0000300000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      2
 --------------------------

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 0 PID 1279344 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 1 PID 1279345 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 2 PID 1279346 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 3 PID 1279347 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================
EXIT CODE:  255  MEANING:  RUNTIME FAIL
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/root/TEST-local-psmp-2022-06-04_11-08-32/TMC/regtest_ana_on_the_fly/TMC_ana_start_with_exist_traj.inp.out : 
 X= : ref = 0.49448804287808246 new = 3.13578468758589  
 relative error :   8.42308037e-01 >  numerical tolerance = 1.0E-14  
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/root/TEST-local-psmp-2022-06-04_11-08-32/TMC/regtest_ana_on_the_fly/TMC_ana_restart.inp.out : 
 X= : ref = 0.53023035795615681 new = 2.57421041868004  
 relative error :   7.94022138e-01 >  numerical tolerance = 1.0E-14  
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/root/TEST-local-psmp-2022-06-04_11-08-32/QS/regtest-stress/LiH-stress-lda-rks.inp.out

 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 P_Mix/Diag. 0.40E+00    0.0     1.12839192       -30.2868511415 -3.03E+01
     2 P_Mix/Diag. 0.40E+00    0.0     0.32827416       -30.8639978595 -5.77E-01
     3 P_Mix/Diag. 0.40E+00    0.0     0.21970101       -31.1868483265 -3.23E-01
     4 P_Mix/Diag. 0.40E+00    0.0     0.24601655       -31.3746254224 -1.88E-01
     5 P_Mix/Diag. 0.40E+00    0.0     0.21632097       -31.4858025474 -1.11E-01
     6 P_Mix/Diag. 0.40E+00    0.0     0.16514747       -31.5521397928 -6.63E-02
     7 P_Mix/Diag. 0.40E+00    0.0     0.11733469       -31.5918533335 -3.97E-02
     8 P_Mix/Diag. 0.40E+00    0.0     0.07982508       -31.6156613460 -2.38E-02
     9 DIIS/Diag.  0.32E-03    0.0     0.05789077       -31.6299421695 -1.43E-02
    10 DIIS/Diag.  0.90E-06    0.0     0.00000588       -31.6513628045 -2.14E-02

  *** SCF run converged in    10 steps ***


  Electronic density on regular grids:        -15.9999997797        0.0000002203
  Core density on regular grids:               15.9999997847       -0.0000002153
  Total charge density on r-space grids:        0.0000000050
  Total charge density g-space grids:           0.0000000050

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:                -31.03042709512659
  Core Hamiltonian energy:                                      3.04127503557955
  Hartree energy:                                               4.53158743036701
  Exchange-correlation energy:                                 -8.19379817535207

  Total energy:                                               -31.65136280453211

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:              -31.651362804531303

 STRESS| Stress tensor components (GPW/GAPW) [GPa]
 STRESS|                                           1/3 Trace         Determinant
 STRESS| Overlap                           9.10449877372E+00   7.54689182969E+02
 STRESS| Kinetic energy                    1.20075091856E+01   1.73124599856E+03
 STRESS| Local pseudopotential/core        3.68511820483E+00   5.00442596694E+01
 STRESS| Nonlocal pseudopotential          0.00000000000E+00   0.00000000000E+00
 STRESS| Core charge overlap               0.00000000000E+00   0.00000000000E+00
 STRESS| Hartree                          -3.52782454046E+02  -4.39057025567E+07
 STRESS| Exchange-correlation              3.27999650641E+02   3.52874392440E+07
 STRESS| Exact exchange (EXX)              0.00000000000E+00   0.00000000000E+00
 STRESS| vdW correction                    0.00000000000E+00   0.00000000000E+00
 STRESS| Moller-Plesset (MP2)              0.00000000000E+00   0.00000000000E+00
 STRESS| Nonlinear core correction (NLCC)  0.00000000000E+00   0.00000000000E+00
 STRESS| Local atomic parts (GAPW)         0.00000000000E+00   0.00000000000E+00
 STRESS| Resolution-of-the-identity (LRI)  0.00000000000E+00   0.00000000000E+00
 STRESS| Sum of components                 1.43227599846E-02   2.93819176778E-06
 STRESS| Total                             1.43227599846E-02   2.93819176779E-06

 STRESS| Analytical stress tensor [GPa]
 STRESS|                        x                   y                   z
 STRESS|      x        1.43227599913E-02   8.98880843377E-07   8.98346778597E-07
 STRESS|      y        8.98880843377E-07   1.43227599735E-02   8.98880850535E-07
 STRESS|      z        8.98346778597E-07   8.98880850535E-07   1.43227599891E-02
 STRESS| 1/3 Trace                                             1.43227599846E-02
 STRESS| Determinant                                           2.93819176779E-06

 STRESS| Eigenvectors and eigenvalues of the analytical stress tensor [GPa]
 STRESS|                        1                   2                   3
 STRESS| Eigenvalues   1.43218609202E-02   1.43218616434E-02   1.43245573903E-02
 STRESS|      x          -0.407674078829     -0.707467936663      0.577313575143
 STRESS|      y           0.816444034592      0.000723303169      0.577424120740
 STRESS|      z          -0.408926624018      0.706745071031      0.577313104600

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =       -31.6513628045
  Used time                  =                0.393
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 0 PID 1297505 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 1 PID 1297506 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 2 PID 1297507 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 3 PID 1297508 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================
EXIT CODE:  255  MEANING:  RUNTIME FAIL
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     1 P_Mix/Diag. 0.40E+00    0.0     0.46928683       -31.1521687802 -3.12E+01
     2 P_Mix/Diag. 0.40E+00    0.1     0.32774642       -31.0732508653  7.89E-02
     3 P_Mix/Diag. 0.40E+00    0.0     0.21643461       -31.0734956568 -2.45E-04
     4 P_Mix/Diag. 0.40E+00    0.0     0.15181472       -31.0916348475 -1.81E-02
     5 P_Mix/Diag. 0.40E+00    0.0     0.10906849       -31.1095710972 -1.79E-02
     6 P_Mix/Diag. 0.40E+00    0.0     0.07954158       -31.1231731965 -1.36E-02
     7 DIIS/Diag.  0.14E-02    0.0     0.08757690       -31.1325066751 -9.33E-03
     8 DIIS/Diag.  0.22E-04    0.0     0.00047870       -31.1487147330 -1.62E-02
     9 DIIS/Diag.  0.25E-04    0.0     0.00084424       -31.1487147318  1.18E-09
    10 DIIS/Diag.  0.37E-04    0.0     0.00045195       -31.1487147247  7.12E-09
    11 DIIS/Diag.  0.34E-05    0.0     0.00003860       -31.1487147378 -1.31E-08
    12 DIIS/Diag.  0.12E-06    0.0     0.00000122       -31.1487147379 -7.33E-11

  *** SCF run converged in    12 steps ***


  Electronic density on regular grids:        -16.0000036687       -0.0000036687
  Core density on regular grids:               16.0000001212        0.0000001212
  Total charge density on r-space grids:       -0.0000035475
  Total charge density g-space grids:          -0.0000035475

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:                -31.03042709512659
  Core Hamiltonian energy:                                      2.86221205077779
  Hartree energy:                                               4.92438591812373
  Exchange-correlation energy:                                 -7.90488561164621

  Total energy:                                               -31.14871473787129

  Integrated absolute spin density  :                               7.9999999118
  Ideal and single determinant S**2 :                   20.000000      20.000026

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:              -31.148714737871348

 STRESS| Stress tensor components (GPW/GAPW) [GPa]
 STRESS|                                           1/3 Trace         Determinant
 STRESS| Overlap                           3.88579518419E+00   5.86731921769E+01
 STRESS| Kinetic energy                    6.06528367929E+00   2.23127630858E+02
 STRESS| Local pseudopotential/core        7.69292974139E-01   4.55276567483E-01
 STRESS| Nonlocal pseudopotential          0.00000000000E+00   0.00000000000E+00
 STRESS| Core charge overlap               0.00000000000E+00   0.00000000000E+00
 STRESS| Hartree                          -1.72046168750E+02  -5.09254666886E+06
 STRESS| Exchange-correlation              1.61271663864E+02   4.19444206315E+06
 STRESS| Exact exchange (EXX)              0.00000000000E+00   0.00000000000E+00
 STRESS| vdW correction                    0.00000000000E+00   0.00000000000E+00
 STRESS| Moller-Plesset (MP2)              0.00000000000E+00   0.00000000000E+00
 STRESS| Nonlinear core correction (NLCC)  0.00000000000E+00   0.00000000000E+00
 STRESS| Local atomic parts (GAPW)         0.00000000000E+00   0.00000000000E+00
 STRESS| Resolution-of-the-identity (LRI)  0.00000000000E+00   0.00000000000E+00
 STRESS| Sum of components                -5.41330476441E-02  -1.58630770702E-04
 STRESS| Total                            -5.41330476441E-02  -1.58630770702E-04

 STRESS| Analytical stress tensor [GPa]
 STRESS|                        x                   y                   z
 STRESS|      x       -5.41330476441E-02   8.40783810806E-07   8.40783806665E-07
 STRESS|      y        8.40783810806E-07  -5.41330476441E-02   8.40783809231E-07
 STRESS|      z        8.40783806665E-07   8.40783809231E-07  -5.41330476441E-02
 STRESS| 1/3 Trace                                            -5.41330476441E-02
 STRESS| Determinant                                          -1.58630770702E-04

 STRESS| Eigenvectors and eigenvalues of the analytical stress tensor [GPa]
 STRESS|                        1                   2                   3
 STRESS| Eigenvalues  -5.41338884279E-02  -5.41338884279E-02  -5.41313660765E-02
 STRESS|      x           0.077530602183     -0.812807273197      0.577350277010
 STRESS|      y          -0.742677054434      0.339260172757      0.577350264569
 STRESS|      z           0.665146448944      0.473547116789      0.577350265989

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =       -31.1487147379
  Used time                  =                0.643
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 0 PID 1312709 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 1 PID 1312710 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 2 PID 1312711 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 3 PID 1312712 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================
EXIT CODE:  255  MEANING:  RUNTIME FAIL
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  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 P_Mix/Diag. 0.40E+00    0.0     1.91282920       -30.7007068524 -3.07E+01
     2 P_Mix/Diag. 0.40E+00    0.0     0.46883147       -31.3063198950 -6.06E-01
     3 P_Mix/Diag. 0.40E+00    0.0     0.31545263       -31.6448425958 -3.39E-01
     4 P_Mix/Diag. 0.40E+00    0.0     0.26217203       -31.8421472843 -1.97E-01
     5 P_Mix/Diag. 0.40E+00    0.0     0.20706936       -31.9593048904 -1.17E-01
     6 P_Mix/Diag. 0.40E+00    0.0     0.16862415       -32.0293968673 -7.01E-02
     7 P_Mix/Diag. 0.40E+00    0.0     0.12407612       -32.0714464593 -4.20E-02
     8 P_Mix/Diag. 0.40E+00    0.0     0.08627312       -32.0966938610 -2.52E-02
     9 DIIS/Diag.  0.33E-03    0.0     0.06431842       -32.1118546287 -1.52E-02
    10 DIIS/Diag.  0.22E-05    0.0     0.00005344       -32.1346242940 -2.28E-02
    11 DIIS/Diag.  0.32E-05    0.0     0.00004631       -32.1346242940  1.29E-11
    12 DIIS/Diag.  0.16E-05    0.0     0.00001705       -32.1346242941 -5.77E-11
    13 DIIS/Diag.  0.76E-07    0.0     0.00000071       -32.1346242941 -1.67E-11

  *** SCF run converged in    13 steps ***


  Electronic density on regular grids:        -15.9999998803        0.0000001197
  Core density on regular grids:               15.9999997889       -0.0000002111
  Total charge density on r-space grids:       -0.0000000914
  Total charge density g-space grids:          -0.0000000914

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:                -31.03042709512659
  Core Hamiltonian energy:                                      3.17589025836174
  Hartree energy:                                               4.48386552687691
  Exchange-correlation energy:                                 -8.76395298420714

  Total energy:                                               -32.13462429409509

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:              -32.134624294095119

 STRESS| Stress tensor components (GPW/GAPW) [GPa]
 STRESS|                                           1/3 Trace         Determinant
 STRESS| Overlap                           9.08923540489E+00   7.50899913819E+02
 STRESS| Kinetic energy                    1.19956732582E+01   1.72613152139E+03
 STRESS| Local pseudopotential/core        3.24323754337E+00   3.41142852217E+01
 STRESS| Nonlocal pseudopotential          0.00000000000E+00   0.00000000000E+00
 STRESS| Core charge overlap               0.00000000000E+00   0.00000000000E+00
 STRESS| Hartree                          -3.56892228613E+02  -4.54580993715E+07
 STRESS| Exchange-correlation              3.32874674017E+02   3.68843608703E+07
 STRESS| Exact exchange (EXX)              0.00000000000E+00   0.00000000000E+00
 STRESS| vdW correction                    0.00000000000E+00   0.00000000000E+00
 STRESS| Moller-Plesset (MP2)              0.00000000000E+00   0.00000000000E+00
 STRESS| Nonlinear core correction (NLCC)  0.00000000000E+00   0.00000000000E+00
 STRESS| Local atomic parts (GAPW)         0.00000000000E+00   0.00000000000E+00
 STRESS| Resolution-of-the-identity (LRI)  0.00000000000E+00   0.00000000000E+00
 STRESS| Sum of components                 3.10591611054E-01   2.99618871771E-02
 STRESS| Total                             3.10591611054E-01   2.99618871771E-02

 STRESS| Analytical stress tensor [GPa]
 STRESS|                        x                   y                   z
 STRESS|      x        3.10591604021E-01   3.92619615126E-07   4.04914693384E-07
 STRESS|      y        3.92619615126E-07   3.10591604037E-01   4.04901847346E-07
 STRESS|      z        4.04914693384E-07   4.04901847346E-07   3.10591625104E-01
 STRESS| 1/3 Trace                                             3.10591611054E-01
 STRESS| Determinant                                           2.99618871771E-02

 STRESS| Eigenvectors and eigenvalues of the analytical stress tensor [GPa]
 STRESS|                        1                   2                   3
 STRESS| Eigenvalues   3.10591208869E-01   3.10591211409E-01   3.10592412883E-01
 STRESS|      x          -0.415730957331      0.707114049274      0.571976828583
 STRESS|      y          -0.415780898569     -0.707099512098      0.571958498823
 STRESS|      z           0.808884426542     -0.000036185480      0.587967671891

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =       -32.1346242941
  Used time                  =                0.638
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

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EXIT CODE:  255  MEANING:  RUNTIME FAIL
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/root/TEST-local-psmp-2022-06-04_11-08-32/QS/regtest-stress/LiH-stress-pbe-uks.inp.out
     2 P_Mix/Diag. 0.40E+00    0.1     0.37780441       -31.5669754590  8.97E-02
     3 P_Mix/Diag. 0.40E+00    0.1     0.26483160       -31.5634432359  3.53E-03
     4 P_Mix/Diag. 0.40E+00    0.1     0.18219707       -31.5797933362 -1.64E-02
     5 P_Mix/Diag. 0.40E+00    0.1     0.12401459       -31.5968826358 -1.71E-02
     6 P_Mix/Diag. 0.40E+00    0.1     0.08371109       -31.6101918592 -1.33E-02
     7 DIIS/Diag.  0.15E-02    0.1     0.08461252       -31.6195542285 -9.36E-03
     8 DIIS/Diag.  0.52E-03    0.1     0.00159965       -31.6373529565 -1.78E-02
     9 DIIS/Diag.  0.63E-03    0.1     0.00404803       -31.6373526986  2.58E-07
    10 DIIS/Diag.  0.38E-03    0.1     0.00491097       -31.6373520270  6.72E-07
    11 DIIS/Diag.  0.33E-04    0.1     0.00056408       -31.6373533587 -1.33E-06
    12 DIIS/Diag.  0.15E-05    0.1     0.00001552       -31.6373533672 -8.45E-09
    13 DIIS/Diag.  0.20E-06    0.1     0.00000140       -31.6373533672 -3.20E-11

  *** SCF run converged in    13 steps ***


  Electronic density on regular grids:        -16.0000092467       -0.0000092467
  Core density on regular grids:               16.0000009414        0.0000009414
  Total charge density on r-space grids:       -0.0000083053
  Total charge density g-space grids:          -0.0000083053

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:                -31.03042709512659
  Core Hamiltonian energy:                                      2.97579629178894
  Hartree energy:                                               4.87217120711304
  Exchange-correlation energy:                                 -8.45489377100441

  Total energy:                                               -31.63735336722903

  Integrated absolute spin density  :                               8.0000000663
  Ideal and single determinant S**2 :                   20.000000      20.000002

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:              -31.637353367229132

 STRESS| Stress tensor components (GPW/GAPW) [GPa]
 STRESS|                                           1/3 Trace         Determinant
 STRESS| Overlap                           3.42837961769E+00   4.02964431059E+01
 STRESS| Kinetic energy                    5.86922319271E+00   2.02181714513E+02
 STRESS| Local pseudopotential/core        5.39559288342E-01   1.57078780003E-01
 STRESS| Nonlocal pseudopotential          0.00000000000E+00   0.00000000000E+00
 STRESS| Core charge overlap               0.00000000000E+00   0.00000000000E+00
 STRESS| Hartree                          -1.59077048223E+02  -4.02552540049E+06
 STRESS| Exchange-correlation              1.49354976868E+02   3.33164789488E+06
 STRESS| Exact exchange (EXX)              0.00000000000E+00   0.00000000000E+00
 STRESS| vdW correction                    0.00000000000E+00   0.00000000000E+00
 STRESS| Moller-Plesset (MP2)              0.00000000000E+00   0.00000000000E+00
 STRESS| Nonlinear core correction (NLCC)  0.00000000000E+00   0.00000000000E+00
 STRESS| Local atomic parts (GAPW)         0.00000000000E+00   0.00000000000E+00
 STRESS| Resolution-of-the-identity (LRI)  0.00000000000E+00   0.00000000000E+00
 STRESS| Sum of components                 1.15090743632E-01   1.52447809522E-03
 STRESS| Total                             1.15090743632E-01   1.52447809522E-03

 STRESS| Analytical stress tensor [GPa]
 STRESS|                        x                   y                   z
 STRESS|      x        1.15090744710E-01  -9.17404453218E-08  -3.74240198126E-08
 STRESS|      y       -9.17404453218E-08   1.15090741476E-01  -9.43226756975E-08
 STRESS|      z       -3.74240198126E-08  -9.43226756975E-08   1.15090744710E-01
 STRESS| 1/3 Trace                                             1.15090743632E-01
 STRESS| Determinant                                           1.52447809522E-03

 STRESS| Eigenvectors and eigenvalues of the analytical stress tensor [GPa]
 STRESS|                        1                   2                   3
 STRESS| Eigenvalues   1.15090591701E-01   1.15090782116E-01   1.15090857079E-01
 STRESS|      x           0.526736850384     -0.718876815786      0.453612625676
 STRESS|      y           0.659991135233      0.009573586403     -0.751212385319
 STRESS|      z           0.535686467872      0.695071557588      0.479495086492

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =       -31.6373533672
  Used time                  =                1.185
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

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===================================================================================
EXIT CODE:  255  MEANING:  RUNTIME FAIL
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/root/TEST-local-psmp-2022-06-04_11-08-32/QS/regtest-stress/LiH-stress-pbe-uks-vdW.inp.out
     3 P_Mix/Diag. 0.40E+00    0.1     0.26483160       -31.6428809089  3.53E-03
     4 P_Mix/Diag. 0.40E+00    0.1     0.18219707       -31.6592310092 -1.64E-02
     5 P_Mix/Diag. 0.40E+00    0.1     0.12401459       -31.6763203088 -1.71E-02
     6 P_Mix/Diag. 0.40E+00    0.1     0.08371109       -31.6896295322 -1.33E-02
     7 DIIS/Diag.  0.15E-02    0.1     0.08461252       -31.6989919015 -9.36E-03
     8 DIIS/Diag.  0.52E-03    0.1     0.00159965       -31.7167906295 -1.78E-02
     9 DIIS/Diag.  0.63E-03    0.1     0.00404803       -31.7167903717  2.58E-07
    10 DIIS/Diag.  0.38E-03    0.1     0.00491097       -31.7167897000  6.72E-07
    11 DIIS/Diag.  0.33E-04    0.1     0.00056408       -31.7167910318 -1.33E-06
    12 DIIS/Diag.  0.15E-05    0.1     0.00001552       -31.7167910402 -8.45E-09
    13 DIIS/Diag.  0.20E-06    0.1     0.00000140       -31.7167910403 -3.20E-11

  *** SCF run converged in    13 steps ***


  Electronic density on regular grids:        -16.0000092467       -0.0000092467
  Core density on regular grids:               16.0000009414        0.0000009414
  Total charge density on r-space grids:       -0.0000083053
  Total charge density g-space grids:          -0.0000083053

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:                -31.03042709512659
  Core Hamiltonian energy:                                      2.97579629178894
  Hartree energy:                                               4.87217120711304
  Exchange-correlation energy:                                 -8.45489377100441
  Dispersion energy:                                           -0.07943767303401

  Total energy:                                               -31.71679104026304

  Integrated absolute spin density  :                               8.0000000663
  Ideal and single determinant S**2 :                   20.000000      20.000002

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:              -31.716791040263143

 STRESS| Stress tensor components (GPW/GAPW) [GPa]
 STRESS|                                           1/3 Trace         Determinant
 STRESS| Overlap                           3.42837961769E+00   4.02964431059E+01
 STRESS| Kinetic energy                    5.86922319271E+00   2.02181714513E+02
 STRESS| Local pseudopotential/core        5.39559288342E-01   1.57078780003E-01
 STRESS| Nonlocal pseudopotential          0.00000000000E+00   0.00000000000E+00
 STRESS| Core charge overlap               0.00000000000E+00   0.00000000000E+00
 STRESS| Hartree                          -1.59077048223E+02  -4.02552540049E+06
 STRESS| Exchange-correlation              1.49354976868E+02   3.33164789488E+06
 STRESS| Exact exchange (EXX)              0.00000000000E+00   0.00000000000E+00
 STRESS| vdW correction                   -3.81614234279E-01  -5.55742610535E-02
 STRESS| Moller-Plesset (MP2)              0.00000000000E+00   0.00000000000E+00
 STRESS| Nonlinear core correction (NLCC)  0.00000000000E+00   0.00000000000E+00
 STRESS| Local atomic parts (GAPW)         0.00000000000E+00   0.00000000000E+00
 STRESS| Resolution-of-the-identity (LRI)  0.00000000000E+00   0.00000000000E+00
 STRESS| Sum of components                -2.66523490647E-01  -1.89324351419E-02
 STRESS| Total                            -2.66523490647E-01  -1.89324351419E-02

 STRESS| Analytical stress tensor [GPa]
 STRESS|                        x                   y                   z
 STRESS|      x       -2.66523489569E-01  -9.17404453232E-08  -3.74240196192E-08
 STRESS|      y       -9.17404453232E-08  -2.66523492802E-01  -9.43226756972E-08
 STRESS|      z       -3.74240196192E-08  -9.43226756972E-08  -2.66523489569E-01
 STRESS| 1/3 Trace                                            -2.66523490647E-01
 STRESS| Determinant                                          -1.89324351419E-02

 STRESS| Eigenvectors and eigenvalues of the analytical stress tensor [GPa]
 STRESS|                        1                   2                   3
 STRESS| Eigenvalues  -2.66523642578E-01  -2.66523452162E-01  -2.66523377200E-01
 STRESS|      x           0.526736761668     -0.718876787406      0.453612773669
 STRESS|      y           0.659991204181      0.009573438233     -0.751212326633
 STRESS|      z           0.535686470159      0.695071588981      0.479495038431

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =       -31.7167910403
  Used time                  =                1.190
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

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EXIT CODE:  255  MEANING:  RUNTIME FAIL
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/root/TEST-local-psmp-2022-06-04_11-08-32/QS/regtest-mp2-2/H2O-02.inp.out : 
 ENERGY| Total FORCE_EVAL : ref = -17.157097357548857 new = -17.181101307832940  
 relative error :   1.39711360e-03 >  numerical tolerance = 2e-13  
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/root/TEST-local-psmp-2022-06-04_11-08-32/QMMM/QS/regtest-gapw/C11H24-qmmmgapw-gauss-0.inp.out
  Exchange-correlation energy:                                 -9.71632493421447

  GAPW| Exc from hard and soft atomic rho1:                    -0.29359385745385
  GAPW| local Eh = 1 center integrals:                        -24.58973523762584
  QM/MM Electrostatic energy:                                   0.00504473152182

  Total energy:                                               -27.86530077320854

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     C        1          4.874135                             -0.874135
       2     C        1          4.517130                             -0.517130
       3     C        1          4.446429                             -0.446429
       4     C        1          4.806756                             -0.806756
       5     H        2          0.770114                              0.229886
       6     H        2          0.517297                              0.482703
       7     H        2          0.634695                              0.365305
       8     H        2          0.772603                              0.227397
       9     H        2          0.896865                              0.103135
      10     H        2          0.752893                              0.247107
      11     H        2          0.656315                              0.343685
      12     H        2          0.857143                              0.142857
      13     H        3          0.755042                              0.244958
      14     H        3          0.742581                              0.257419
 # Total charge                             26.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       C      1       4.000          5.600                        -1.600
      2       C      1       4.000          5.057                        -1.057
      3       C      1       4.000          5.060                        -1.060
      4       C      1       4.000          5.654                        -1.654
      5       H      2       1.000          0.462                         0.538
      6       H      2       1.000          0.366                         0.634
      7       H      2       1.000          0.426                         0.574
      8       H      2       1.000          0.470                         0.530
      9       H      2       1.000          0.520                         0.480
     10       H      2       1.000          0.469                         0.531
     11       H      2       1.000          0.424                         0.576
     12       H      2       1.000          0.497                         0.503
     13       H      3       1.000          0.462                         0.538
     14       H      3       1.000          0.466                         0.534

  Total Charge                                                            0.068
 !-----------------------------------------------------------------------------!

************************************************************************
 WARNING: rho0 calculated on the local grid is  :                      0.25560306E+02
          rho0 calculated on the global grid is :                      0.25533467E+02
          bad integration
************************************************************************

  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
 QMMM| Evaluating forces on MM atoms due to the:
 QMMM| - QM/MM Coupling computed collocating the Gaussian Potential Functions.
 QMMM| QMMM Total Energy (QM + QMMM electronic + QMMM nuclear):    -27.865300773
 QMMM| MM energy NOT included in the above term! Check for:  FORCE_EVAL ( QMMM )
 QMMM| that includes both QM, QMMM and MM energy terms!

 ENERGY| Total FORCE_EVAL ( QMMM ) energy [a.u.]:            -27.783257720865226

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =       -27.7832577209
  Used time                  =                0.317
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

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EXIT CODE:  255  MEANING:  RUNTIME FAIL
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-------------- next part --------------
*************************** testing started ******************************
 started on  Sat Jun 4 11:08:32 CEST 2022
 configuration: local-psmp 
 regtesting location summary file: /root/TEST-local-psmp-2022-06-04_11-08-32/summary.txt
 regtesting location error_summary file: /root/TEST-local-psmp-2022-06-04_11-08-32/error_summary
 regtesting location memory_summary file: /root/TEST-local-psmp-2022-06-04_11-08-32/memory_summary
 regtesting location output dir: /root/TEST-local-psmp-2022-06-04_11-08-32
 regtesting location last dir: /root/LAST-local-psmp
---------------------------- Settings ------------------------------------
maxtasks         = 4
numprocs         = 4
OMP_NUM_THREADS  = 1
cp2k_run_prefix  = mpiexec --bind-to none -np 4 
cp2k_run_postfix = 
cp2k_prefix      = mpiexec --bind-to none -np 4  /root/../../../mnt/lv-ovirtp3/share/easybuild/software/CP2K/8.2-intel-2021a/exe/local/cp2k.psmp
cp2k_postfix     = 
cp2k_version     = psmp
dir_triplet      = local
job_max_time     = 400
leakcheck        = NO
doretest         = no
nobuild          = nobuild
quick            = quick
shard            = 1 / 1
skiptest         = noskiptest
do_unit_test     = yes
farming          = no
maxbuildtasks    = 4
mem_limit        = unlimited
--------------------------- GIT ------------------------------------------
CommitSHA: <N/A>
--------------------------- Resource limits ------------------------------
RESOURCE   DESCRIPTION                             SOFT      HARD UNITS
AS         address space limit                unlimited unlimited bytes
CORE       max core file size                 unlimited unlimited bytes
CPU        CPU time                           unlimited unlimited seconds
DATA       max data size                      unlimited unlimited bytes
FSIZE      max file size                      unlimited unlimited bytes
LOCKS      max number of file locks held      unlimited unlimited locks
MEMLOCK    max locked-in-memory address space unlimited unlimited bytes
MSGQUEUE   max bytes in POSIX mqueues            819200    819200 bytes
NICE       max nice prio allowed to raise             0         0 
NOFILE     max number of open files                1024    262144 files
NPROC      max number of processes            unlimited unlimited processes
RSS        max resident set size              unlimited unlimited bytes
RTPRIO     max real-time priority                     0         0 
RTTIME     timeout for real-time tasks        unlimited unlimited microsecs
SIGPENDING max number of pending signals         767935    767935 signals
STACK      max stack size                     unlimited unlimited bytes
--------------------------- SELinux --------------------------------------
SELinux is installed and is Disabled
--------------------------- Preparations ---------------------------------
Quick testing, no realclean
No build, continue regression testing
------------------------ regtesting cp2k ---------------------------------
------------------------- dynamic libraries linked -----------------------
ldd  /root/../../../mnt/lv-ovirtp3/share/easybuild/software/CP2K/8.2-intel-2021a/exe/local/cp2k.psmp : 
	linux-vdso.so.1 (0x00007ffe73b77000)
	libiomp5.so => /opt/share/easybuild/software/imkl/2021.2.0-iimpi-2021a/compiler/2021.2.0/linux/compiler/lib/intel64_lin/libiomp5.so (0x000014fda0843000)
	libpthread.so.0 => /lib64/libpthread.so.0 (0x000014fda0623000)
	libstdc++.so.6 => /opt/share/easybuild/software/GCCcore/10.3.0/lib64/libstdc++.so.6 (0x000014fda0c8b000)
	libxcf03.so.9 => /opt/share/easybuild/software/libxc/5.1.5-intel-compilers-2021.2.0/lib/libxcf03.so.9 (0x000014fda061a000)
	libxc.so.9 => /opt/share/easybuild/software/libxc/5.1.5-intel-compilers-2021.2.0/lib/libxc.so.9 (0x000014fd9fcfb000)
	libxsmm.so.1 => /opt/share/easybuild/software/libxsmm/1.16.2-intel-compilers-2021.2.0/lib/libxsmm.so.1 (0x000014fd9f8ef000)
	libxsmmf.so.1 => /opt/share/easybuild/software/libxsmm/1.16.2-intel-compilers-2021.2.0/lib/libxsmmf.so.1 (0x000014fd9f8e3000)
	libfftw3.so.3 => /opt/share/easybuild/software/FFTW/3.3.9-intel-2021a/lib/libfftw3.so.3 (0x000014fd9f60b000)
	libfftw3_omp.so.3 => /opt/share/easybuild/software/FFTW/3.3.9-intel-2021a/lib/libfftw3_omp.so.3 (0x000014fd9f602000)
	libplumed.so => /opt/share/easybuild/software/PLUMED/2.7.2-intel-2021a/lib/libplumed.so (0x000014fd9f5f9000)
	libelpa.so.14 => /opt/share/easybuild/software/ELPA/2021.05.001-intel-2021a/lib/libelpa.so.14 (0x000014fd9f29f000)
	libmpifort.so.12 => /opt/share/easybuild/software/impi/2021.2.0-intel-compilers-2021.2.0/mpi/2021.2.0/lib/libmpifort.so.12 (0x000014fd9eee1000)
	libmpi.so.12 => /opt/share/easybuild/software/impi/2021.2.0-intel-compilers-2021.2.0/mpi/2021.2.0/lib/release/libmpi.so.12 (0x000014fd9dc1b000)
	libdl.so.2 => /lib64/libdl.so.2 (0x000014fd9da17000)
	librt.so.1 => /lib64/librt.so.1 (0x000014fd9d80f000)
	libm.so.6 => /lib64/libm.so.6 (0x000014fd9d48b000)
	libc.so.6 => /lib64/libc.so.6 (0x000014fd9d0c6000)
	libgcc_s.so.1 => /opt/share/easybuild/software/GCCcore/10.3.0/lib64/libgcc_s.so.1 (0x000014fd9d0ad000)
	/lib64/ld-linux-x86-64.so.2 (0x000014fda0c5a000)
	libifport.so.5 => /opt/share/easybuild/software/intel-compilers/2021.2.0/compiler/2021.2.0/linux/compiler/lib/intel64_lin/libifport.so.5 (0x000014fd9ce7f000)
	libifcoremt.so.5 => /opt/share/easybuild/software/intel-compilers/2021.2.0/compiler/2021.2.0/linux/compiler/lib/intel64_lin/libifcoremt.so.5 (0x000014fd9ccde000)
	libimf.so => /opt/share/easybuild/software/imkl/2021.2.0-iimpi-2021a/compiler/2021.2.0/linux/compiler/lib/intel64_lin/libimf.so (0x000014fd9c654000)
	libsvml.so => /opt/share/easybuild/software/imkl/2021.2.0-iimpi-2021a/compiler/2021.2.0/linux/compiler/lib/intel64_lin/libsvml.so (0x000014fd9aadb000)
	libintlc.so.5 => /opt/share/easybuild/software/imkl/2021.2.0-iimpi-2021a/compiler/2021.2.0/linux/compiler/lib/intel64_lin/libintlc.so.5 (0x000014fd9a863000)
	libirng.so => /opt/share/easybuild/software/imkl/2021.2.0-iimpi-2021a/compiler/2021.2.0/linux/compiler/lib/intel64_lin/libirng.so (0x000014fd9a4f9000)
	libplumedKernel.so => /opt/share/easybuild/software/PLUMED/2.7.2-intel-2021a/lib/libplumedKernel.so (0x000014fd9368b000)
	libmpicxx.so.12 => /opt/share/easybuild/software/impi/2021.2.0-intel-compilers-2021.2.0/mpi/2021.2.0/lib/libmpicxx.so.12 (0x000014fd9346b000)
	libmkl_scalapack_lp64.so.1 => /opt/share/easybuild/software/imkl/2021.2.0-iimpi-2021a/mkl/2021.2.0/lib/intel64/libmkl_scalapack_lp64.so.1 (0x000014fd92b40000)
	libmkl_blacs_intelmpi_lp64.so.1 => /opt/share/easybuild/software/imkl/2021.2.0-iimpi-2021a/mkl/2021.2.0/lib/intel64/libmkl_blacs_intelmpi_lp64.so.1 (0x000014fd928fa000)
	libmkl_intel_lp64.so.1 => /opt/share/easybuild/software/imkl/2021.2.0-iimpi-2021a/mkl/2021.2.0/lib/intel64/libmkl_intel_lp64.so.1 (0x000014fd91b95000)
	libmkl_sequential.so.1 => /opt/share/easybuild/software/imkl/2021.2.0-iimpi-2021a/mkl/2021.2.0/lib/intel64/libmkl_sequential.so.1 (0x000014fd8ff97000)
	libmkl_core.so.1 => /opt/share/easybuild/software/imkl/2021.2.0-iimpi-2021a/mkl/2021.2.0/lib/intel64/libmkl_core.so.1 (0x000014fd869fc000)
	libfabric.so.1 => /opt/share/easybuild/software/impi/2021.2.0-intel-compilers-2021.2.0/mpi/2021.2.0/libfabric/lib/libfabric.so.1 (0x000014fd867b6000)
	libboost_serialization-mt-x64.so.1.76.0 => /opt/share/easybuild/software/Boost/1.76.0-intel-compilers-2021.2.0/lib/libboost_serialization-mt-x64.so.1.76.0 (0x000014fd8674e000)
	libgsl.so.25 => /opt/share/easybuild/software/GSL/2.7-intel-compilers-2021.2.0/lib/libgsl.so.25 (0x000014fd86384000)
	libz.so.1 => /opt/share/easybuild/software/zlib/1.2.11-GCCcore-10.3.0/lib/libz.so.1 (0x000014fd8636b000)
--------------------------------------------------------------------------
Copying tests into working directory ... cannot use hard links to copy the tests folder.
Source device is /mnt/lv-ovirtp3 for /root/../../../mnt/lv-ovirtp3/share/easybuild/software/CP2K/8.2-intel-2021a/tests
Target device is / for /root/TEST-local-psmp-2022-06-04_11-08-32
Using normal copy instead ... done!
CP2K supports:  cp2kflags: omp libint fftw3 libxc elpa parallel mpi3 scalapack xsmm plumed2
Skipping SIRIUS/regtest-1 : missing required feature : sirius
Skipping LIBTEST/libvori : missing required feature : libvori
Skipping LIBTEST/libbqb : missing required feature : libbqb
Skipping QS/regtest-pexsi : missing required feature : pexsi
Skipping QS/regtest-rma-3D : missing required feature : mpiranks==8
Skipping Fist/regtest-quip : missing required feature : quip
Skipping QS/regtest-spgr : missing required feature : spglib
Skipping Fist/regtest-spgr : missing required feature : spglib
Starting unit test in /root/TEST-local-psmp-2022-06-04_11-08-32/test/UNIT/parallel_rng_types_unittest (1 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/UNIT/parallel_rng_types_unittest
    parallel_rng_types_unittest                                                -     OK (   2.00 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/UNIT/parallel_rng_types_unittest (1 of 269) done in 2.00 sec
Starting unit test in /root/TEST-local-psmp-2022-06-04_11-08-32/test/UNIT/memory_utilities_unittest (2 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/UNIT/memory_utilities_unittest
    memory_utilities_unittest                                                  -     OK (   1.00 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/UNIT/memory_utilities_unittest (2 of 269) done in 1.00 sec
Starting unit test in /root/TEST-local-psmp-2022-06-04_11-08-32/test/UNIT/libcp2k_unittest (3 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/UNIT/libcp2k_unittest
    libcp2k_unittest                                                           -     OK (   2.00 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/UNIT/libcp2k_unittest (3 of 269) done in 2.00 sec
Starting unit test in /root/TEST-local-psmp-2022-06-04_11-08-32/test/UNIT/grid_unittest (4 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/UNIT/grid_unittest
    grid_unittest                                                              -     OK (   1.00 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/UNIT/grid_unittest (4 of 269) done in 1.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-grid (5 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-grid
    simple_non-ortho_grid_auto.inp                            -18.04976254477384     OK (   0.12 sec) 
    simple_non-ortho_grid_validate.inp                        -18.04976254477384     OK (   0.16 sec) 
    simple_non-ortho_grid_ref.inp                             -18.04976254477384     OK (   0.12 sec) 
    simple_non-ortho_grid_dgemm.inp                           -18.05635397570047     OK (   0.11 sec) 
    simple_ortho_grid_auto.inp                                -21.04944231395059     OK (   0.18 sec) 
    simple_ortho_grid_validate.inp                            -21.04944231395059     OK (   0.21 sec) 
    simple_ortho_grid_ref.inp                                 -21.04944231395059     OK (   0.18 sec) 
    simple_ortho_grid_dgemm.inp                               -21.04944231897074     OK (   0.18 sec) 
    H2O-1_non-ortho_grid_auto.inp                             -17.17857472391000     OK (   1.60 sec) 
    H2O-1_non-ortho_grid_dgemm.inp                            -17.17857472591238     OK (   1.19 sec) 
    H2O-1_ortho_grid_auto.inp                                 -17.17857476450143     OK (   0.98 sec) 
    H2O-1_ortho_grid_dgemm.inp                                -17.17857476455105     OK (   1.03 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-grid (5 of 269) done in 19.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-corr_dipm (6 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-corr_dipm
    run-corr_dipm-RKS.inp                                           0.0002025426     OK (   0.96 sec) 
    run-corr_dipm-UKS.inp                                           0.0002023505     OK (   3.37 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-corr_dipm (6 of 269) done in 7.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-admm-gapw (7 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-admm-gapw
    CH3-BP-MO_DIAG.inp                                         -7.34857884918425     OK (   2.19 sec) 
    CH3-BP-MO_NO_DIAG.inp                                      -7.34857884918423     OK (   2.18 sec) 
    CH3-BP-CAUCHY.inp                                          -7.34857884918420     OK (   2.20 sec) 
    CH4-BP-CAUCHY_SUBSPACE.inp                                 -8.05244367959338     OK (   1.34 sec) 
    H2+-BLOCKED-PURIFY-FULL.inp                                -0.50560527586196     OK (   2.33 sec) 
    H2O-ADMMP-OPTX.inp                                        -16.84585714177487     OK (   0.76 sec) 
    O2-triplet-ADMMS.inp                                      -31.32005439254968     OK (   5.75 sec) 
    MD-1.inp                                                   -8.05212222521646     OK (   4.55 sec) 
    H2-geo-ALL.inp                                             -1.15560300364862     OK (   3.08 sec) 
    MD-2-ALL.inp                                               -8.05318571814684     OK (   3.99 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-admm-gapw (7 of 269) done in 39.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-rs-dhft (8 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-rs-dhft
    CH3-rsLDAlrMP2.inp                                        -7.724767496356198     OK (   1.42 sec) 
    H2O-rsLDAlrMP2.inp                                       -16.899255585036222     OK (   1.05 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-rs-dhft (8 of 269) done in 6.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-sos-mp2-lr (9 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-sos-mp2-lr
    H2O-sos-mp2-cubic-lr.inp                                 -16.861102330661950     OK (   1.62 sec) 
    H2O-sos-mp2-lr.inp                                       -16.861066997407992     OK (   1.51 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-sos-mp2-lr (9 of 269) done in 6.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-rpa-lr (10 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-rpa-lr
    H2O-ri-rpa-lr.inp                                        -16.847828958559855     OK (   1.09 sec) 
    H2O-ri-rpa-lr-mme.inp                                    -16.851159582018894     OK (   0.83 sec) 
    H2O-rpa-axk-lr.inp                                       -16.840956522831092     OK (   1.95 sec) 
    H2O-rpa-cubic-lr.inp                                     -16.867724875643329     OK (   1.32 sec) 
    H2O-rpa-cubic-lr-mme.inp                                 -16.857667482753801     OK (   0.82 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-rpa-lr (10 of 269) done in 12.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-mp2-lr (11 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-mp2-lr
    H2O-mp2-direct-lr.inp                                    -76.049579373265857     OK (   1.83 sec) 
    H2O-mp2-gpw-lr.inp                                       -16.964157811107029 WRONG RESULT TEST 11 
    H2O-ri-mp2-lr.inp                                        -16.861821881786014     OK (   0.86 sec) 
    H2O-ri-mp2-lr-mme.inp                                    -16.856287095033299     OK (   3.58 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-mp2-lr (11 of 269) done in 12.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-xastdp (12 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-xastdp
    He-LDA-extRI_XAS.inp                                               25.875010     OK (   0.53 sec) 
    Ne-LDA-e_range.inp                                                829.640328     OK (   0.41 sec) 
    H2O-B3LYP-full.inp                                                519.822873     OK (   2.67 sec) 
    H2O-B3LYP-full-restart.inp                                                 -     OK (   0.33 sec) 
    CO-PBE0.inp                                                       519.471902     OK (   1.41 sec) 
    C2H2-PBE-ri_region.inp                                            269.849841     OK (   4.06 sec) 
    H2O-32-ot_solver.inp                                              500.422869     OK (   3.59 sec) 
    Ne-pbc-truncated.inp                                              890.773794     OK (   0.92 sec) 
    Ne-pbc-truncated-tc_metric.inp                                    890.780820     OK (   1.19 sec) 
    Ne-pbc-shortrange.inp                                             890.608044     OK (   0.68 sec) 
    Ne-pbc-shortrange-sr_metric.inp                                   890.609224     OK (   0.81 sec) 
    Ne-pbc-shortrange-ovlp_metric.inp                                 890.615305     OK (   0.81 sec) 
    SiH4-PBE0-admm-pseudo.inp                                         146.185955     OK (   6.22 sec) 
    CH3-PBE-uks.inp                                                   265.243341     OK (   9.05 sec) 
    Ar-HF-2p-SOC-rcs.inp                                              261.349222     OK (   0.79 sec) 
    Ar-HF-2p-SOC-os.inp                                               261.347679     OK (   0.91 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-xastdp (12 of 269) done in 50.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gw2x (13 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gw2x
    H2O-B3LYP-pseudo_cano.inp                                         538.170258     OK (   2.79 sec) 
    H2O-B3LYP-GW2Xs.inp                                               537.831758     OK (   2.78 sec) 
    HCN-PBE0-SCS_GW2X.inp                                             404.819361     OK (   2.00 sec) 
    O2-HF-uks.inp                                                     524.866496     OK (   0.95 sec) 
    CH3F-PBEh-admm-pseudo.inp                                         679.556996     OK (   7.14 sec) 
    Ne-pbc-shortrange.inp                                             904.378971     OK (   0.78 sec) 
    Ne-pbc-truncated.inp                                              919.922795     OK (   1.00 sec) 
    SiH4-HF-xps_only.inp                                              106.675736     OK (   2.87 sec) 
    SiH4-BHandHLYP-xps_only.inp                                       106.089668     OK (   3.45 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gw2x (13 of 269) done in 33.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-negf (14 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-negf
    li_chain.inp                                                               -     OK (   6.56 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-negf (14 of 269) done in 9.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-negf-fft (15 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-negf-fft
    li_chain_kp.inp                                                            -     OK (   8.57 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-negf-fft (15 of 269) done in 10.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ri-rpa-axk (16 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ri-rpa-axk
    RPA_AXK_H2O.inp                                          -17.230507405791176     OK (   2.71 sec) 
    RPA_AXK_H2O_svd.inp                                      -17.230359322881021     OK (   2.66 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ri-rpa-axk (16 of 269) done in 9.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ri-rpa-rse (17 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ri-rpa-rse
    RI_RPA_RSE_H2_minus.inp                                   -1.006685757753357     OK (   2.02 sec) 
    Cubic_RPA_RSE_H2.inp                                      -1.174785704101151     OK (   0.55 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ri-rpa-rse (17 of 269) done in 5.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-cdft-hirshfeld-2 (18 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-cdft-hirshfeld-2
    HeH-noconstraint.inp                                       -3.01067446615065     OK (   0.44 sec) 
    HeH-cdft-state-1.inp                                          0.161058337229     OK (   0.27 sec) 
    HeH-cdft-state-2.inp                                          1.849710969932     OK (   0.55 sec) 
    HeH-mixed-cdft-1.inp                                        204.357138289254     OK (   0.21 sec) 
    HeH-mixed-cdft-2.inp                                        154.149819064066     OK (   0.21 sec) 
    HeH-mixed-cdft-3.inp                                       -2.80477609770118     OK (   0.21 sec) 
    HeH-mixed-cdft-8.inp                                        204.357138289254     OK (   0.16 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-cdft-hirshfeld-2 (18 of 269) done in 10.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-cdft-hirshfeld (19 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-cdft-hirshfeld
    HeH-noconstraint.inp                                       -3.01067446615065     OK (   0.44 sec) 
    He+-noconstraint.inp                                       -2.05007934458372     OK (   0.10 sec) 
    H-noconstraint.inp                                         -0.45734465780296     OK (   0.11 sec) 
    HeH-cdft-1.inp                                                1.135281643193     OK (   0.12 sec) 
    HeH-cdft-2.inp                                                1.681172869381     OK (   0.12 sec) 
    HeH-cdft-3.inp                                                1.197176182541     OK (   0.14 sec) 
    HeH-cdft-4.inp                                                1.567706385507     OK (   0.13 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-cdft-hirshfeld (19 of 269) done in 9.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-embed (20 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-embed
    H2O_H2_pbe.inp                                                                       RUNTIME FAIL 
    H2O_H2_pbe_mp2.inp                                                                   RUNTIME FAIL 
    H2O_H2_pbe_rpa_restart.inp                                                           RUNTIME FAIL 
    H4_H8_pbe_pbe0_const_pot.inp                              -3.975521805931098     OK (   9.04 sec) 
    H_H_pbe_pbe0_triplet.inp                                  -0.940297234711924     OK (   2.36 sec) 
    H_H_pbe_pbe0_triplet_restart.inp                          -0.940297234558189     OK (   2.23 sec) 
    H_H_pbe_pbe0_singlet_roks.inp                                                        RUNTIME FAIL 
    H2O_H2_pbe_grid.inp                                      -18.324624975505852     OK (   3.67 sec) 
    H_H_pbe_pbe0_triplet_grid.inp                             -0.940288265387296     OK (   1.98 sec) 
    H_H_pbe_pbe0_triplet_grid_restart_cube.inp                -0.940288265378215     OK (   1.84 sec) 
    H_H_given_embed.inp                                       -0.490806789474798     OK (   0.63 sec) 
    H2O_H2_pbe_baerends_uks.inp                              -18.324676016766279     OK (   6.09 sec) 
    H2O_H2_pbe_FAB.inp                                       -18.382658543410432     OK (   4.56 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-embed (20 of 269) done in 1246.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-pod (21 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-pod
    helium-pbe-3A.inp                                          -5.07324596212971     OK (   3.24 sec) 
    helium-pbe-4A.inp                                          -5.08059541380104     OK (   4.15 sec) 
    helium-pbe-5A.inp                                          -5.08297666383625     OK (   2.40 sec) 
    ethylene-pbe-4A.inp                                       -26.56120428945604     OK (   3.28 sec) 
    furane-pbe-4A.inp                                         -80.83277823390650     OK (   8.92 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-pod (21 of 269) done in 27.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-debug-1 (22 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-debug-1
    h2o_dipole.inp                                            0.908927636671E+00     OK (   2.31 sec) 
    h2o_polar.inp                                             0.164538039002E+02     OK (   3.01 sec) 
    h2o_pdip.inp                                              0.961018561811E+00     OK (   1.95 sec) 
    h2o_periodic.inp                                          0.139741440658E+02     OK (   2.47 sec) 
    h2o_gga.inp                                               0.163373158129E+02     OK (   6.22 sec) 
    h2o_gapw.inp                                              0.163123128994E+02     OK (   8.58 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-debug-1 (22 of 269) done in 32.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-debug-2 (23 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-debug-2
    h2o_lri.inp                                               0.216331275544E+02     OK (   7.98 sec) 
    h2o_pade_fd.inp                                           0.164539007391E+02     OK (   6.81 sec) 
    h2o_hfx.inp                                               0.155040875038E+02     OK (   2.84 sec) 
    h2o_hfx_admm.inp                                          0.151709407272E+02     OK (   2.86 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-debug-2 (23 of 269) done in 25.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-debug-3 (24 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-debug-3
    h2o_pbe0.inp                                              0.157066941183E+02     OK (   6.64 sec) 
    h2o_pbe0_admm.inp                                         0.159060491448E+02     OK (   6.93 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-debug-3 (24 of 269) done in 16.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-cdft-diag (25 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-cdft-diag
    He2-energy-diag.inp                                       -4.892580810846816     OK (   0.54 sec) 
    He2-cdft-diag-1.inp                                       -4.526329437291809     OK (   0.64 sec) 
    He2-cdft-diag-2.inp                                       -4.526329530761156     OK (   0.63 sec) 
    He2-mixed-cdft-diag-1.inp                                   444.493157682007     OK (   0.43 sec) 
    He2-mixed-cdft-diag-2.inp                                     0.120864933552     OK (   0.43 sec) 
    He2-mixed-cdft-diag-3.inp                                   444.493471275984     OK (   0.44 sec) 
    He2-mixed-cdft-diag-5.inp                                   444.493471275984     OK (   0.44 sec) 
    He2-mixed-cdft-diag-6.inp                                    34.273313989929     OK (   0.43 sec) 
    He2-mixed-cdft-diag-7.inp                                   535.869873289154     OK (   0.43 sec) 
    He2-cdft-alphabeta-diag-1.inp                             -3.044689112653474     OK (   0.56 sec) 
    He2-cdft-alphabeta-diag-2.inp                             -3.044689417803611     OK (   0.55 sec) 
    He2-mixed-cdft-alphabeta-diag-1.inp                           5.100790092629     OK (   0.44 sec) 
    He2-cdft-alphabeta-diag-md-1.inp                          -4.092821224520362     OK (   3.46 sec) 
    He2-cdft-alphabeta-diag-md-2.inp                          -4.332289335492510     OK (   3.10 sec) 
    He2-cdft-alphabeta-diag-md-3.inp                          -3.818257075421630     OK (   4.20 sec) 
    He2-cdft-alphabeta-diag-md-4.inp                          -4.044764550177929     OK (   3.74 sec) 
    He2-cdft-alphabeta-diag-3.inp                             -4.416814537401472     OK (   2.05 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-cdft-diag (25 of 269) done in 39.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/xTB/regtest-1 (26 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/xTB/regtest-1
    ch2o.inp                                                   -7.84456570296342     OK (   0.57 sec) 
    ch2o_geo.inp                                               -7.84652942485171     OK (   0.15 sec) 
    ch2o_lsd.inp                                               -7.19650182424155     OK (   1.04 sec) 
    ch2o_smear.inp                                             -7.19650182424155     OK (   0.83 sec) 
    tmol.inp                                                  -41.90853885813242     OK (   0.19 sec) 
    h2.inp                                                     -1.03458111733093     OK (   0.17 sec) 
    h2_kab.inp                                                 -0.99816595710837     OK (   0.17 sec) 
    h2o-md.inp                                               -185.14802701162768     OK (   2.12 sec) 
    h2o_str.inp                                                -5.76547341028038     OK (   1.18 sec) 
    h2o-atprop.inp                                           -185.16704903779507     OK (   1.94 sec) 
    h2o-atprop0.inp                                          -187.45499307088997     OK (   0.24 sec) 
    si_geo.inp                                                -14.55678348978412     OK (   0.51 sec) 
    si_kp.inp                                                 -14.75431646565682     OK (   6.71 sec) 
    h2o_dimer.inp                                             -11.54506384130837     OK (   0.55 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/xTB/regtest-1 (26 of 269) done in 30.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/xTB/regtest-2 (27 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/xTB/regtest-2
    H2O-field-gopt.inp                                         -5.76900010501961     OK (   0.51 sec) 
    H2O-field-gopt-lsd.inp                                     -5.76960970095176     OK (   0.93 sec) 
    H2O-field.inp                                                              -     OK (   4.20 sec) 
    H2O-field-lsd.inp                                          -5.76948986131183     OK (   0.22 sec) 
    HF-field.inp                                               -5.62817044142137     OK (   0.51 sec) 
    HF-field-gopt.inp                                          -5.66007154321270     OK (   0.37 sec) 
    HF-field-debug.inp                                                         -     OK (   2.88 sec) 
    HF-dfilter-debug.inp                                                       -     OK (   1.60 sec) 
    HF-dfield-gopt.inp                                         -5.66113975500034     OK (   0.59 sec) 
    HF-dfield.inp                                              -5.66099020966660     OK (   0.22 sec) 
    HF-dfield-debug.inp                                                        -     OK (   1.39 sec) 
    HF-loc-field.inp                                           -5.65286303322644     OK (   0.06 sec) 
    HF-loc-field-gopt.inp                                      -5.66976248337408     OK (   0.51 sec) 
    HF-loc-field-debug.inp                                                     -     OK (   0.57 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/xTB/regtest-2 (27 of 269) done in 29.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/xTB/regtest-3 (28 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/xTB/regtest-3
    NdF3.inp                                                  -16.30904020314352     OK (   0.10 sec) 
    h2o_rtp.inp                                                -5.76549019124212     OK (   1.74 sec) 
    h2o_emd.inp                                                -5.76683221354592     OK (   1.27 sec) 
    si8_wan.inp                                               -14.36403406802527     OK (   0.47 sec) 
    si_kp.inp                                                 -14.75266668155257     OK (   0.83 sec) 
    tmol.inp                                                  -41.90853885813242     OK (   0.22 sec) 
    ch2o.inp                                                   -7.84456570305607     OK (   0.09 sec) 
    ch2o_print.inp                                             -7.84456570305607     OK (   0.13 sec) 
    ch2o_cube.inp                                              -7.84456570305607     OK (   0.23 sec) 
    ch2o_dens.inp                                              -7.84456570305607     OK (   0.29 sec) 
    ch2o_loc.inp                                              -13.55045387785772     OK (   0.40 sec) 
    ch2o_mos.inp                                               -7.84456570305607     OK (   0.18 sec) 
    si_print.inp                                              -14.75266668154364     OK (   0.79 sec) 
    si_band.inp                                               -14.75266668154364     OK (   0.62 sec) 
    H2O-geo-pdos.inp                                           -5.76984102056605     OK (   0.11 sec) 
    graphite-stm.inp                                           -7.91352193418848     OK (   1.13 sec) 
    si_dos.inp                                                -14.75266668154364     OK (   0.63 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/xTB/regtest-3 (28 of 269) done in 26.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/xTB/regtest-4 (29 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/xTB/regtest-4
    H2O-32-xtb-ls-1.inp                                      -46.141216327501134     OK (   0.51 sec) 
    H2O-32-xtb-ls-2.inp                                      -46.150675466617493     OK (   0.16 sec) 
    H2O-32-xtb-ls-3.inp                                      -92.315985244652197     OK (   0.18 sec) 
    H2O-32-xtb-ls-4.inp                                      -92.315984055047466     OK (   0.22 sec) 
    H2O-32-xtb-ls-5.inp                                      -92.315984900840036     OK (   0.22 sec) 
    H2O-32-xtb-ls-6.inp                                      -92.315984055047466     OK (   0.21 sec) 
    H2O-32-xtb-ls-7.inp                                      -92.315984880279316     OK (   0.21 sec) 
    H2O-32-xtb-ls-8.inp                                      -92.315984903564384     OK (   0.21 sec) 
    H2O-xtb-tc2-1.inp                                        -92.315984177510927     OK (   0.21 sec) 
    H2O-xtb-tc2-2.inp                                        -92.315984177511325     OK (   0.21 sec) 
    H2O-32-xtb-trs4.inp                                      -46.150675498649129     OK (   0.14 sec) 
    H2O-32-xtb-trs4-dyn.inp                                  -46.150675498649129     OK (   0.15 sec) 
    h2o_vib.inp                                                      1465.672454     OK (   0.56 sec) 
    tmol.inp                                                 -41.908538858132452     OK (   0.20 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/xTB/regtest-4 (29 of 269) done in 17.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/xTB/regtest-5 (30 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/xTB/regtest-5
    AdeThyvdW.inp                                             -58.89501875071196     OK (  10.51 sec) 
    ice.inp                                                   -46.31849039724638     OK (   2.59 sec) 
    ice2.inp                                                  -46.30633640910413     OK (   6.09 sec) 
    Ru_geo.inp                                                 -7.01246011343592     OK (   5.69 sec) 
    ef_stress1.inp                                                             -     OK (  11.68 sec) 
    ef_stress2.inp                                                             -     OK (   1.41 sec) 
    ef_stress3.inp                                                             -     OK (  35.36 sec) 
    ef_stress4.inp                                                             -     OK (   1.88 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/xTB/regtest-5 (30 of 269) done in 84.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/xTB/regtest-debug (31 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/xTB/regtest-debug
    ch2o_t01.inp                                              0.108915750509E+01     OK (   0.20 sec) 
    ch2o_t02.inp                                              0.108915750509E+01     OK (   0.20 sec) 
    ch2o_t03.inp                                              0.114591982142E+01     OK (   0.50 sec) 
    ch2o_t04.inp                                              0.109829662200E+01     OK (   1.50 sec) 
    ch2o_t05.inp                                              0.226843652140E+02     OK (   0.23 sec) 
    ch2o_t06.inp                                              0.230117849452E+02     OK (   0.53 sec) 
    ch3br_nonbond_2.inp                                       -11.78062819229340     OK (   0.48 sec) 
    ch3br_nonbond.inp                                         -11.78062802267188     OK (   0.07 sec) 
    ch3br_atprop_nonbond.inp                                  -11.78101985872103     OK (   6.88 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/xTB/regtest-debug (31 of 269) done in 20.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-almo-strong (32 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-almo-strong
    atomic-water.inp                                         -33.939454720716974     OK (   2.44 sec) 
    bn.inp                                                   -50.599959228811926     OK (   2.72 sec) 
    BNH2-sheet.inp                                           -13.641848377424125     OK (   2.80 sec) 
    FH-chain.strong.inp                                      -98.638850796748244     OK (   0.80 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-almo-strong (32 of 269) done in 14.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-elpa-2 (33 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-elpa-2
    H2O-elpa-redistribute.inp                                -16.973327966484170     OK (   0.11 sec) 
    H2O-elpa-redistribute-forced.inp                         -16.973327966484170     OK (   0.11 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-elpa-2 (33 of 269) done in 3.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-cdft-5 (34 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-cdft-5
    He2H-noconstraint.inp                                      -5.88335521102490     OK (   0.24 sec) 
    He2H-cdft-state-1a.inp                                        1.594524947123     OK (   0.48 sec) 
    He2H-cdft-state-1b.inp                                        0.515235783271     OK (   0.91 sec) 
    He2H-cdft-state-2a.inp                                        1.994632273701     OK (   0.83 sec) 
    He2H-cdft-state-2b.inp                                        1.852668458848     OK (   0.42 sec) 
    He2H-mixed-cdft-1.inp                                      -6.84813719581147     OK (   0.44 sec) 
    He2H-mixed-cdft-2.inp                                      -7.90368523953311     OK (   0.44 sec) 
    He2H-mixed-cdft-3.inp                                      -5.78009324694193     OK (   0.34 sec) 
    He2H-mixed-cdft-4.inp                                      -6.73674733912248     OK (   1.59 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-cdft-5 (34 of 269) done in 16.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Pimd/regtest-1 (35 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Pimd/regtest-1
    h2o_pint_fist_nose.inp                                1.072113287071806E-002     OK (   0.04 sec) 
    h2o_pint_fist_nose_restart.inp                        1.072368583562954E-002     OK (   0.06 sec) 
    h2o_pint_qs_nve.inp                                        -17.1374040510370     OK (   1.30 sec) 
    h2o_pint_qs_nose.inp                                       -17.1295370825666     OK (   1.31 sec) 
    h2o_pint_qs_nose_restart.inp                               -17.1295368936736     OK (   1.19 sec) 
    h2o_pint_exact_harm.inp                               2.854277710047510E-003     OK (   0.04 sec) 
    h2o_pint_rpmd.inp                                     1.150348772527786E-002     OK (   0.04 sec) 
    h2o_pint_constraints_nose.inp                         9.752748812453827E-003     OK (   0.04 sec) 
    h2o_pint_constraints_exact.inp                        2.812781207933174E-003     OK (   0.04 sec) 
    he32_only.inp                                        -2.141557592954418E-005     OK (   9.21 sec) 
    he32_only_restart.inp                                -1.437723665699193E-005     OK (   9.20 sec) 
    water-in-helium.inp                                   1.071754682407069E-003     OK (   9.13 sec) 
    water-in-helium-restart.inp                           1.071612014612545E-003     OK (   8.74 sec) 
    water-in-helium-lastforce.inp                         1.070816683083082E-003     OK (   8.74 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Pimd/regtest-1 (35 of 269) done in 72.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Pimd/regtest-2 (36 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Pimd/regtest-2
    water-micro-helium.inp                                1.071348962019063E-003     OK (   8.07 sec) 
    water-micro-helium-therminit.inp                      1.071374993827939E-003     OK (   8.64 sec) 
    w512_pint_nose.inp                                          9.57807115302075     OK (   0.57 sec) 
    w512_pint_gle.inp                                          -3.56464970020178     OK (   0.76 sec) 
    w512_pint_pile.inp                                          3.10799805735392     OK (   1.19 sec) 
    w512_pint_piglet.inp                                        218.991146527088     OK (   7.14 sec) 
    w512_pint_qtb_fp0.inp                                       3.10971526265237     OK (   1.49 sec) 
    w512_pint_qtb_fp1.inp                                       3.11027040180322     OK (   1.51 sec) 
    w512_pint_qtb_fp1-1.restart                                 3.15487592038582     OK (   1.71 sec) 
    centroid_velocity_init.inp                                 0.329997519912023     OK (   0.10 sec) 
    he32_density.inp                                     -2.141557592954418E-005     OK (   1.29 sec) 
    he32_only_worm.inp                                    3.284803258358563E-004     OK (   4.98 sec) 
    he32_only_worm_restart.inp                            3.105689381900191E-004     OK (   1.94 sec) 
    water-in-helium-worm.inp                             -4.243530343577950E-004     OK (   4.97 sec) 
    water-in-helium-striding.inp                          9.214963488832267E-002     OK (   5.05 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Pimd/regtest-2 (36 of 269) done in 179.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-mp2-grad (37 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-mp2-grad
    H2O_grad_mme.inp                                         -16.766973179928158 WRONG RESULT TEST 11 
    H2O_grad_gpw.inp                                         -16.990049512474460     OK (   2.04 sec) 
    H2_H2_no_freeHFX.inp                                      -2.307711033963858     OK (   0.89 sec) 
    O2_dyn.inp                                               -31.519148246527109     OK (   1.30 sec) 
    O2_dyn_mme.inp                                                    0.50585576     OK (   2.76 sec) 
    CH_dyn_screen.inp                                         -5.700371369345474     OK (   2.20 sec) 
    MOM_MP2_geoopt.inp                                       -13.969020208770125     OK (   2.18 sec) 
    H2O_MD_mme.inp                                           -17.056807611794611     OK (   2.79 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-mp2-grad (37 of 269) done in 25.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-kp-2 (38 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-kp-2
    Ar_1.inp                                                                   -     OK (  12.57 sec) 
    Ar_2.inp                                                -1055.79170847235287     OK (   0.98 sec) 
    Ar_3.inp                                                -1055.30526447111015     OK (   0.97 sec) 
    Al_1_4.inp                                                 -8.27931596571898     OK (   5.93 sec) 
    H_sym.inp                                                                  -     OK (   0.45 sec) 
    cc1.inp                                                   -45.64761389790406     OK (   6.43 sec) 
    cc2.inp                                                   -46.03625569798453     OK (   6.65 sec) 
    C_bs.inp                                                  -11.26359819446578     OK (   0.74 sec) 
    C_band1.inp                                               -45.08915810850810     OK (   2.24 sec) 
    C_band2.inp                                               -45.08915810850810     OK (   2.13 sec) 
    C_band3.inp                                               -45.08903830921205     OK (   2.96 sec) 
    ccn1.inp                                                             12.8455     OK (   2.13 sec) 
    ccn2.inp                                                             12.8456     OK (   3.21 sec) 
    ccn3.inp                                                              3.7586     OK (   1.10 sec) 
    ccn4.inp                                                              3.7586     OK (   1.70 sec) 
    cc2_lri.inp                                               -55.63725191891942     OK (   4.07 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-kp-2 (38 of 269) done in 71.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-pao-2 (39 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-pao-2
    H2O_ref.inp                                              -17.202700812329219     OK (   0.36 sec) 
    H2O_pao_exp.inp                                          -17.202700832968365     OK (   3.62 sec) 
    H2O_pao_fock.inp                                         -17.202700809208778     OK (   8.19 sec) 
    H2O_pao_rotinv.inp                                       -17.202692125290824     OK (  20.04 sec) 
    H2O_pao_eq_prim.inp                                      -17.202700829854855     OK (   0.24 sec) 
    H2O_pao_gth.inp                                          -17.202684748189071     OK (   8.48 sec) 
    H2O_pao_exp_cluster.inp                                  -17.202700830167217     OK (   0.32 sec) 
    H2O_pao_exp_cluster_sp.inp                               -17.202701732543304     OK (   0.23 sec) 
    H2O_pao_exp_sp.inp                                       -17.202701243344354     OK (   0.21 sec) 
    H2O_pao_exp_cluster_MD.inp                               -0.172025787384E+02     OK (   7.81 sec) 
    H2O_pao_exp_hybrid.inp                                   -17.202700830087185     OK (   1.56 sec) 
    H2O_pao_fock_hybrid.inp                                  -17.202700806801609     OK (   2.62 sec) 
    H2O_pao_rotinv_hybrid.inp                                -17.202694071691358     OK (   7.30 sec) 
    H2O_pao_gth_hybrid.inp                                   -17.202681595947645     OK (   0.91 sec) 
    H2O_ref2.inp                                             -17.202822380856798     OK (   0.38 sec) 
    H2O_pao_rotinv_restart.inp                               -17.202811345565003     OK (   0.41 sec) 
    H2O_pao_check_grad.inp                                                     -     OK (   4.30 sec) 
    H2O_pao_mixing.inp                                       -17.204697953018272     OK (   3.78 sec) 
    H2O_pao_minimal.inp                                      -17.140031230471727     OK (   0.43 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-pao-2 (39 of 269) done in 98.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-tddfpt-2 (40 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-tddfpt-2
    ch2o_pbe_rks_s_tddfpt.inp                                            3.84964     OK (   1.58 sec) 
    ch2o_pbe_rks_t_tddfpt.inp                                            3.21160     OK (   1.61 sec) 
    ch2o_pbe0_rks_s_tddfpt.inp                                           3.96469     OK (   1.89 sec) 
    ch2o_pbe0_rks_t_tddfpt.inp                                           3.23197     OK (   1.74 sec) 
    ch2o_pbe0_rks_s_tddfpt_admm.inp                                      3.87160     OK (   3.00 sec) 
    ch2o_pbe0_rks_s_tddfpt_admm2.inp                                     3.86884     OK (   2.18 sec) 
    no_pbe_uks_d_tddfpt.inp                                              0.28494     OK (   2.26 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-tddfpt-2 (40 of 269) done in 29.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-tddfpt-3 (41 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-tddfpt-3
    ch2o_t1.inp                                                     0.182932E+00     OK (   2.61 sec) 
    ch2o_t2.inp                                                     0.241502E+00     OK (   3.67 sec) 
    ch2o_t3.inp                                                     0.182932E+00     OK (   2.15 sec) 
    ch2o_t4.inp                                                     0.241502E+00     OK (   1.48 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-tddfpt-3 (41 of 269) done in 16.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-p-efield (42 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-p-efield
    H2O-field-gopt.inp                                        -16.82099420861201     OK (   0.65 sec) 
    H2O-field-gopt-lsd.inp                                    -16.84348812829899     OK (   1.10 sec) 
    H2O-field.inp                                             -15.90320150373311     OK (   0.18 sec) 
    H2O-field-lsd.inp                                         -15.92914916395211     OK (   0.31 sec) 
    HF-field.inp                                              -24.70767796237110     OK (   1.39 sec) 
    HF-field-gopt.inp                                         -24.70292863028892     OK (   3.88 sec) 
    HF-field-debug.inp                                                         -     OK (   7.01 sec) 
    HF-dfilter-debug.inp                                                       -     OK (   3.91 sec) 
    HF-dfield-gopt.inp                                        -24.70417205608725     OK (   2.87 sec) 
    HF-dfield.inp                                             -24.70404339826410     OK (   1.43 sec) 
    HF-dfield-debug.inp                                                        -     OK (   6.27 sec) 
    HF-loc-field.inp                                          -24.70412191165738     OK (   1.37 sec) 
    HF-loc-field-gopt.inp                                     -24.72100063320901     OK (   3.98 sec) 
    HF-loc-field-debug.inp                                                     -     OK (   3.20 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-p-efield (42 of 269) done in 52.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-mp2-stress (43 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-mp2-stress
    H2O_stress_an.inp                                         -5.25550170925E-01     OK (   0.90 sec) 
    H2O_stress_numdiag_mme.inp                                 7.71586254405E-02     OK (   1.43 sec) 
    H2_stress_num.inp                                         -3.15708775880E+00     OK (   1.22 sec) 
    H2_stress_num_mme.inp                                     -1.10003978496E+00     OK (   1.50 sec) 
    CH3_stress_an.inp                                          1.66383003721E+01     OK (   2.17 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-mp2-stress (43 of 269) done in 14.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ri-rpa (44 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ri-rpa
    RI_RPA_H2O.inp                                           -17.145691221376186     OK (   1.34 sec) 
    RI_RPA_H2O_overlap_metric.inp                            -17.145538849244282     OK (   1.15 sec) 
    RI_RPA_CH3.inp                                            -7.415612316029163     OK (   1.66 sec) 
    RI_RPA_H2O_SYRK.inp                                      -17.145691221376186     OK (   1.33 sec) 
    RI_RPA_minimax_H_atom.inp                                 -0.510122901484697     OK (   0.74 sec) 
    RI_RPA_H2O_minimax.inp                                   -17.145691263471385     OK (   1.33 sec) 
    RI_RPA_H2O_PBE0.inp                                      -17.122863632433706     OK (   1.45 sec) 
    RI_RPA_H2O_PBE0_ADMM1.inp                                -17.125217824055685     OK (   2.01 sec) 
    RI_RPA_H2O_Obara_Saika.inp                               -17.160204463745348     OK (   0.86 sec) 
    RI_RPA_H2O_svd.inp                                       -17.145632690184993     OK (   1.32 sec) 
    RI_RPA_H2O_overlap_metric_svd.inp                        -17.145498315845973     OK (   1.11 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ri-rpa (44 of 269) done in 25.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-kg (45 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-kg
    H2_MD.inp                                                 -3.154885223946463     OK (   2.54 sec) 
    H2_MD-2.inp                                               -3.154886947554822     OK (   2.03 sec) 
    H2_MD-3.inp                                               -2.128219156260041     OK (   1.42 sec) 
    H2-libxc.inp                                              -3.045353063882907     OK (   0.17 sec) 
    H2-libxc-ot.inp                                           -3.045353063674073     OK (   0.58 sec) 
    H2-libxc-diag.inp                                         -3.045353063886811     OK (   0.30 sec) 
    geo-phase-1.inp                                           -2.229629129605765     OK (   3.02 sec) 
    geo-phase-2.inp                                                            -     OK (   0.03 sec) 
    H2_KG-1.inp                                               -3.085715087444294     OK (   0.19 sec) 
    H2_KG-2.inp                                               -3.226998428172844     OK (   0.74 sec) 
    H2_H2O-xcLC.inp                                          -18.143825548681008     OK (   0.35 sec) 
    H2_H2O-xcLLP.inp                                         -18.143534965542070     OK (   0.35 sec) 
    H2_H2O-xcPW86.inp                                        -18.143043341041853     OK (   0.35 sec) 
    H2_H2O-xcPW91.inp                                        -18.142668217740219     OK (   0.35 sec) 
    H2_H2O-xcT92.inp                                         -18.143724635395117     OK (   0.34 sec) 
    H2_H2O_ks.inp                                            -18.130229623675405     OK (   0.63 sec) 
    H2_H2O_lsks.inp                                          -18.130225855669195     OK (   0.54 sec) 
    H2-none.inp                                               -3.359679863977568     OK (   0.47 sec) 
    H2_H2O-vdW.inp                                           -18.149003391709378     OK (   0.38 sec) 
    H2_H2O-lri.inp                                                    0.00011458     OK (   1.38 sec) 
    H2_H2O-kglri.inp                                         -18.315742821993013     OK (   1.28 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-kg (45 of 269) done in 38.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ec (46 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ec
    H2_H2O-xcLLP_ec.inp                                      -18.132381008153530     OK (   0.39 sec) 
    H2_H2O_ec.inp                                            -18.464108628179222     OK (   0.81 sec) 
    H2_H2O_ecprim.inp                                        -18.407102543305765     OK (   0.58 sec) 
    2H2O_ecmao.inp                                           -34.083890171069200     OK (   2.30 sec) 
    2H2O_ecmao2.inp                                          -34.502439004049414     OK (  13.83 sec) 
    H2O_ec.inp                                               -17.262953794247274     OK (   0.48 sec) 
    HF_ec_dipole.inp                                         -24.891706036835370     OK (   1.24 sec) 
    HF_ec_field.inp                                          -24.890870603139486     OK (   1.23 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ec (46 of 269) done in 29.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gpw-4 (47 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gpw-4
    H2O-5.inp                                                 -17.14546535886801     OK (   0.26 sec) 
    H2O-6.inp                                                 -17.14603641519600     OK (   0.12 sec) 
    H2-geo-1.inp                                               -0.58531808516614     OK (   0.21 sec) 
    H2-geo-2.inp                                               -1.12365243716354     OK (   0.65 sec) 
    H2-geo-3.inp                                               -1.12364549811055     OK (   0.56 sec) 
    H2-geo-4.inp                                               -1.09108573600832     OK (   1.58 sec) 
    H2-geo-5.inp                                               -1.15154865139494     OK (   3.09 sec) 
    Cu.inp                                                    -64.51883502594852     OK (   0.32 sec) 
    H2O-debug-1.inp                                            -8.12084591824421     OK (   0.90 sec) 
    H2O-debug-2.inp                                           -16.00183627257293     OK (   0.41 sec) 
    H2O-debug-3.inp                                           -15.74262975093195     OK (   0.27 sec) 
    H2O-debug-4.inp                                           -15.74262975093195     OK (   0.31 sec) 
    H2O-debug-5.inp                                          -0.535129784297E+00 WRONG RESULT TEST 86 
    H2O-debug-6.inp                                          -0.535125912352E+00 WRONG RESULT TEST 86 
    H2O-debug-7.inp                                           -34.01122049555059     OK (   2.18 sec) 
    C2H4-meta.inp                                             -14.34735860769570     OK (   0.32 sec) 
    test-pdb.inp                                             -115.77996962516337     OK (   0.67 sec) 
    H2O+SC.inp                                                                 -     OK (   0.43 sec) 
    spin_restraint.inp                                         -4.63868802468347     OK (   0.72 sec) 
    H2O-meta_g.inp                                            -17.16168353866057     OK (   1.07 sec) 
    H2O-meta_hydro.inp                                        -77.65379785769156     OK (   1.06 sec) 
    H2O-7.inp                                                 -17.14737299451045     OK (   0.46 sec) 
    H2O_wavelet_free.inp                                      -16.59417144640717     OK (   0.26 sec) 
    H2O_wavelet_free2.inp                                     -16.58217277110943     OK (   0.26 sec) 
    H2O_wavelet_XZ.inp                                        -16.58705134722981     OK (   0.23 sec) 
    NO2-EFG-1.inp                                         0.2895206349782242E+00     OK (   0.25 sec) 
    H2O-8.inp                                                 -16.99998002342145     OK (   0.24 sec) 
    H2O-9.inp                                                 -17.16151288984377     OK (   1.66 sec) 
    H.inp                                                      -0.40345508311902     OK (   0.26 sec) 
    basis_none_1.inp                                          -17.10569678759883     OK (   2.45 sec) 
    basis_none_2.inp                                          -17.11076726695870     OK (   1.78 sec) 
    cell-1.inp                                                    -21.0495583581     OK (   0.26 sec) 
    cell-2.inp                                                    -21.0496558677     OK (   0.23 sec) 
    He3_multi_ddapc.inp                                        -7.33496694605769     OK (   0.41 sec) 
    N.inp                                                      -9.66927782045850     OK (   0.19 sec) 
    N_notfixedMM.inp                                           -9.66080047890002     OK (   0.19 sec) 
    h2o-otdiag.inp                                            -17.09951347030680     OK (   1.00 sec) 
    h2o-diag.inp                                              -16.10105776251691     OK (   0.12 sec) 
    h2o-diag-sub.inp                                          -17.10796281427774     OK (   0.22 sec) 
    h2o-otdiag-lsd.inp                                        -12.43939517338386     OK (   1.15 sec) 
    H2O-extpot.inp                                           -17.140002715569004     OK (   0.84 sec) 
    H-extpot.inp                                               0.367583149161543     OK (   0.30 sec) 
    H2O-analytic_vee.inp                                     -17.165089831918660     OK (   1.09 sec) 
    H2O-read_cube.inp                                        -17.165069594404677     OK (   0.64 sec) 
    2H2O_meta_welltemp.inp                                    -34.16302155139740     OK (   0.64 sec) 
    ND3_meta_welltemp.inp                                     -11.80921591725153     OK (   0.40 sec) 
    H2O-gapw.inp                                              -17.13880431623735     OK (   0.53 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gpw-4 (47 of 269) done in 91.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gpw-8 (48 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gpw-8
    bug_ai_moments.inp                                                0.28391764     OK (   0.14 sec) 
    si8_broy_stm.inp                                          -30.92831595126379     OK (   0.71 sec) 
    si8_broy_wc.inp                                              1902.3468369062     OK (   0.59 sec) 
    si8_broy_wc_crazy.inp                                         149.4749285591     OK (   1.08 sec) 
    si8_broy_wc_crazy_ene.inp                                     154.1072048800     OK (   1.08 sec) 
    si8_broy_dav_t300.inp                                     -30.97124289411254     OK (   0.90 sec) 
    si8_broy_dav_t300_r.inp                                   -31.06536104796927     OK (   1.25 sec) 
    si8_broy_dav_t5000_r.inp                                  -31.15851464018041     OK (   0.87 sec) 
    si8_broy_dav_t300_lsd.inp                                 -30.97300207097191     OK (   1.59 sec) 
    si8_broy_std_md.inp                                       -31.06548770703504     OK (   2.07 sec) 
    si8_broy_dav_md.inp                                       -31.07283550686703     OK (   2.14 sec) 
    si8_broy_davsparse_md.inp                                 -31.06607603274083     OK (   2.02 sec) 
    si8_broy_ch.inp                                           -30.95911274385512     OK (   1.58 sec) 
    mao_1.inp                                                 -34.30168601758565     OK (   2.53 sec) 
    mao_2.inp                                                 -34.30168601758565     OK (   2.46 sec) 
    mao_3.inp                                                 -34.30168601758565     OK (   2.59 sec) 
    mao_4.inp                                                 -16.76483187199722     OK (   2.82 sec) 
    mao_5.inp                                                 -17.15424637321071     OK (   0.76 sec) 
    local_energy.inp                                          -34.30165995965522     OK (   0.93 sec) 
    local_stress.inp                                          -31.06560242697212     OK (   2.74 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gpw-8 (48 of 269) done in 51.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gpw-2-3 (49 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gpw-2-3
    hcn_ts.inp                                                     -0.5846764182     OK (   1.21 sec) 
    hcn_ts_r.inp                                                    0.0841824083     OK (   1.21 sec) 
    hcn_ts_kdimer.inp                                              -0.0006648450     OK (   1.07 sec) 
    hcn_ts_fix_e.inp                                               -0.0641024075     OK (   2.52 sec) 
    hcn_ts_fix_x.inp                                                1.2200000000     OK (   2.51 sec) 
    hcn_ts_fix_y.inp                                               -0.0003000000     OK (   2.52 sec) 
    hcn_ts_fix_z.inp                                                0.0000000000     OK (   2.51 sec) 
    hcn_md.inp                                                -16.50121471895414     OK (   1.80 sec) 
    hcn_meta_coord.inp                                        -16.65113632013806     OK (   1.97 sec) 
    hcn_meta_chaincoord.inp                                   -16.64019903493700     OK (   1.98 sec) 
    hcn_meta_chaincoord_kind.inp                              -16.64019903493700     OK (   1.97 sec) 
    H2O_meta_pop.inp                                          -17.15519748086438     OK (   1.87 sec) 
    H2O_meta_langevin.inp                                     -17.16840571557489     OK (   2.40 sec) 
    Au13ico_mtd.inp                                          -433.32355790138649     OK (   3.67 sec) 
    Au12_rmsd_AB_mtd.inp                                     -397.79481882165317     OK (   2.60 sec) 
    Au12_rmsd_A_mtd.inp                                      -397.77606915973888     OK (   2.57 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gpw-2-3 (49 of 269) done in 50.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-sccs-3 (50 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-sccs-3
    H2O_sccs_td_cd5.inp                                       -17.22665380048718     OK (   2.48 sec) 
    H2O_sccs_td_cd5_geo_opt.inp                               -17.22667239110425     OK (   3.11 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-sccs-3 (50 of 269) done in 9.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gpw-5 (51 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gpw-5
    si8_pmix.inp                                              -31.29234300650716     OK (   0.81 sec) 
    si8_kerker.inp                                            -31.15224294859119     OK (   0.81 sec) 
    si8_pulay.inp                                             -31.16058546019612     OK (   0.81 sec) 
    si8_broy.inp                                              -31.14863007620938     OK (   0.81 sec) 
    si8_pulay_md.inp                                          -31.16148751713636     OK (   3.10 sec) 
    si8_pulay_skip.inp                                        -31.16145405092690     OK (   1.44 sec) 
    si8_pulay_reduce.inp                                      -31.16058546019621     OK (   0.81 sec) 
    si8_pulay_restore.inp                                     -31.16058546019612     OK (   0.81 sec) 
    si8_pulay_inverse.inp                                     -31.16058546019626     OK (   0.81 sec) 
    si8_pulay_inv_dbcsr.inp                                   -31.16058546019439     OK (   0.82 sec) 
    si8_pulay_off.inp                                         -33.01431207828341     OK (   0.80 sec) 
    si8_pmix_nosmear_mocubes.inp                              -31.18760296986721     OK (   0.81 sec) 
    si8_pulay_mocubes.inp                                     -31.16058546019612     OK (   0.81 sec) 
    si7c_kerker_test4.inp                                     -32.89092890929145     OK (   1.01 sec) 
    si7c_kerker_test4_nopmix.inp                              -32.96309487122835     OK (   1.00 sec) 
    si7c_pulay_gapw.inp                                       -32.83710556026512     OK (   1.34 sec) 
    si7c_broy_gapw.inp                                        -32.76991775845823     OK (   1.51 sec) 
    si7c_broy_gapw_a04_atomic.inp                             -32.83664474208426     OK (   1.85 sec) 
    si7c_broy_gapw_a04_restart.inp                                                       RUNTIME FAIL 
    si7c_broy_gapw_a04_nopmix.inp                             -32.84202168873959     OK (   1.84 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gpw-5 (51 of 269) done in 442.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-hfx (52 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-hfx
    H2O-hfx-1.inp                                             -75.88215405089184     OK (   0.50 sec) 
    H2O-hfx-2.inp                                             -75.88215405089184     OK (   0.52 sec) 
    H2O-hfx-3.inp                                             -75.90339016479481     OK (   0.52 sec) 
    CH-hfx-md.inp                                            -0.382647034597E+02     OK (   1.52 sec) 
    CH-hfx-md-2.inp                                          -0.382647034600E+02     OK (   1.51 sec) 
    H2O_pw.inp                                                     -3.7204188635     OK (   0.83 sec) 
    H2O_pw_a.inp                                                   -3.7270114713     OK (   0.91 sec) 
    H2O_pw_b.inp                                                   -1.9046706475     OK (   0.75 sec) 
    4H2O-disk.inp                                            -301.75610704464691     OK (   1.48 sec) 
    4H2O-mix-disk-ram.inp                                    -301.75610704464691     OK (   1.49 sec) 
    4H2O-mix-disk-ram-on-the-fly.inp                         -301.75610704464691     OK (   2.46 sec) 
    H2O-hfx-emd.inp                                          -0.168759280408E+02     OK (   3.53 sec) 
    H2O-hfx-emd-restart.inp                                  -0.168759280409E+02     OK (   2.24 sec) 
    H2O-hfx-emd-ngs.inp                                      -0.154149025813E+02     OK (   2.36 sec) 
    H2O-hfx-atprop.inp                                        -16.95511512921416     OK (   0.43 sec) 
    H2O-hfx-ls-emd.inp                                       -0.168398027926E+02     OK (   2.45 sec) 
    H2O-hfx-ls-rtp.inp                                        -16.83980778496807     OK (   1.18 sec) 
    H2O-hfx-ls-rtp-bch.inp                                    -16.83980778496807     OK (   1.19 sec) 
    H2O-hfx-ls-emd-bch.inp                                   -0.168398023991E+02     OK (   2.14 sec) 
    H2O-hfx-ls-emd-ngs.inp                                   -0.167496522883E+02     OK (   2.69 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-hfx (52 of 269) done in 50.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-hfx-2 (53 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-hfx-2
    H2O-c.inp                                                 -16.68704759379992     OK (   0.26 sec) 
    H2O-sl.inp                                                -16.68704759379986     OK (   0.39 sec) 
    H2O-lsd-c.inp                                             -16.68704759379992     OK (   0.29 sec) 
    H2O-lsd-sl.inp                                            -16.68704759379986     OK (   0.42 sec) 
    H2O-lsd-c_ic.inp                                          -16.68704759379992     OK (   0.29 sec) 
    H2O-lsd-sl_ic.inp                                         -16.68704759379986     OK (   0.42 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-hfx-2 (53 of 269) done in 9.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-7-1 (54 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-7-1
    uo2_shell_nve.inp                                        -0.118520798627E+03     OK (   0.47 sec) 
    uo2_shell_nve_r.inp                                      -0.118527186788E+03     OK (   0.47 sec) 
    uo2_shell_nvt.inp                                        -0.118491617892E+03     OK (   0.48 sec) 
    uo2_shell_nvt_res.inp                                    -0.118452233677E+03     OK (   0.71 sec) 
    uo2_shell_nvt_res_2.inp                                  -0.118456366184E+03     OK (   0.72 sec) 
    uo2_shell_npti_b.inp                                     -0.118474601750E+03     OK (   0.48 sec) 
    uo2_shell_npti.inp                                       -0.118479980258E+03     OK (   0.50 sec) 
    uo2_shell_npt300.inp                                     -0.118480543474E+03     OK (   0.50 sec) 
    uo2_shell_npt_msd.inp                                    -0.118500766505E+03     OK (   0.04 sec) 
    uo2_nvt-1.inp                                            -0.148187064345E+02     OK (   0.11 sec) 
    uo2_nvt.inp                                              -0.148123953364E+02     OK (   0.11 sec) 
    uo2_nvt_0.inp                                            -0.400382176035E+00     OK (   0.20 sec) 
    uo2_nvt_1.inp                                            -0.709095213213E+01     OK (   0.06 sec) 
    uo2_nvt_2.inp                                            -0.708697516574E+01     OK (   0.20 sec) 
    uo2_nvt_3.inp                                            -0.707933127356E+01     OK (   0.21 sec) 
    uo2_nvt_4.inp                                            -0.708325654905E+01     OK (   0.20 sec) 
    uo2_shell_nvt_shnose.inp                                 -0.118490839488E+03     OK (   0.49 sec) 
    uo2_shell_nvt_shnose_r.inp                               -0.118456979583E+03     OK (   0.49 sec) 
    uo2_shell_nvt_shnose_b.inp                               -0.118480159371E+03     OK (   0.53 sec) 
    uo2_shell_nvt_shnose_c.inp                               -0.118482609833E+03     OK (   0.49 sec) 
    uo2_shell_nvt_shnosemass.inp                             -0.118480159371E+03     OK (   0.53 sec) 
    uo2_shell_nvt_shnosemass_r.inp                           -0.118439337147E+03     OK (   0.54 sec) 
    uo2_shell_nve_shnose.inp                                 -0.118486599707E+03     OK (   0.75 sec) 
    uo2_shell_nvt_tkind.inp                                  -0.118491617892E+03     OK (   0.47 sec) 
    uo2_shell_nvt_tkind_1.inp                                -0.118491617892E+03     OK (   0.48 sec) 
    uo2_shell_nvt_shCSVR.inp                                 -0.118475372005E+03     OK (   0.48 sec) 
    uo2_shell_nvt_shCSVR_NOSE.inp                            -0.118490839488E+03     OK (   0.49 sec) 
    uo2_shell_nvt_shCSVR_R.inp                               -0.118434129293E+03     OK (   0.48 sec) 
    uo2_shell_npe_1.inp                                      -0.118520483143E+03     OK (   0.49 sec) 
    uo2_shell_npe_2.inp                                      -0.118483192177E+03     OK (   0.52 sec) 
    uo2_shell_npe_2res.inp                                   -0.118447611436E+03     OK (   0.53 sec) 
    uo2_shell_npe_3.inp                                      -0.118512674801E+03     OK (   0.52 sec) 
    uo2_shell_npe_4.inp                                      -0.118512945670E+03     OK (   0.52 sec) 
    uo2_shell_npe_5.inp                                      -0.118481755547E+03     OK (   0.52 sec) 
    uo2_shell_npe_6.inp                                      -0.118483273824E+03     OK (   0.52 sec) 
    uo2_shell_nve_vdt.inp                                    -0.118528714746E+03     OK (   1.10 sec) 
    uo2_shell_nve_vdt_r.inp                                  -0.118525319398E+03     OK (   1.11 sec) 
    uo2_shell_npt_vdt.inp                                    -0.118264970082E+03     OK (   1.19 sec) 
    uo2_shell_npt_vdt_2.inp                                  -0.117998080269E+03     OK (   1.19 sec) 
    uo2_shell_nve_dsc.inp                                    -0.117674397581E+03     OK (   0.88 sec) 
    uo2_shell_npt_dsc.inp                                    -0.118068236454E+03     OK (   2.03 sec) 
    uo2_shell_nve_zbl.inp                                    -0.118482304333E+03     OK (   0.83 sec) 
    uo2_shell_nve_cascade.inp                                -0.118497693908E+03     OK (   0.84 sec) 
    UO2-4x4x4-core-forces.inp                                           0.000000     OK (   0.36 sec) 
    UO2-4x4x4-core-shell-debug.inp                                0.000004688861     OK (   0.75 sec) 
    UO2-4x4x4-shell-forces.inp                                          0.000000     OK (   0.35 sec) 
    UO2-4x4x4-autofit.inp                                   -948.240950199967756     OK (   0.38 sec) 
    UO2-2x2x2-conn_user.inp                                                    1     OK (   0.07 sec) 
    UO2-2x2x2-conn_user_nvt.inp                              -0.774510363915E+02     OK (   0.13 sec) 
    UO2-2x2x2-coord-0.inp                                    -77.461096471995660     OK (   0.07 sec) 
    UO2-2x2x2-coord-1.inp                                    -77.461096471995660     OK (   0.07 sec) 
    UO2-2x2x2-coord-2.inp                                    -77.461096471996385     OK (   0.08 sec) 
    UO2-2x2x2-coord-3.inp                                    -77.461096471995646     OK (   0.08 sec) 
    UO2-2x2x2-coord-scaled-1.inp                             -77.461096482424367     OK (   0.07 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-7-1 (54 of 269) done in 87.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-mom-2 (55 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-mom-2
    h2o_pbe0_admm-none_gs.inp                                 -17.24968568154569     OK (   1.89 sec) 
    h2o_pbe0_admm-none_mom_s1.inp                             -16.94939353581142     OK (   1.78 sec) 
    h2o_pbe0_admm-none_mom_s2.inp                             -16.86211842868138     OK (   2.41 sec) 
    h2o_pbe0_admm-none_t1.inp                                 -16.96838171290686     OK (   1.72 sec) 
    h2o_pbe0_admm-none_mom_t2.inp                             -16.87134031959951     OK (   2.28 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-mom-2 (55 of 269) done in 16.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gw (56 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gw
    G0W0_H2O_PBE0.inp                                        -17.092199812564395     OK (   0.73 sec) 
    G0W0_H2O_PBE0_ADMM.inp                                   -17.094819020855624     OK (   0.93 sec) 
    evGW_H2O_PBE.inp                                         -17.052437673840725     OK (   0.83 sec) 
    evGW_H2O_PBE_Fermi_level_offset.inp                      -17.102203859184876     OK (   2.12 sec) 
    evGW_OH_PBE.inp                                          -16.414920515699563     OK (   1.26 sec) 
    evGW_H2O_PBE_RI_HFX.inp                                  -13.112474185036398     OK (   0.72 sec) 
    G0W0_H2O_PBE_periodic.inp                                -17.144843116447593     OK (   3.45 sec) 
    G0W0_H2O_PBE_pade.inp                                                  16.22     OK (   0.56 sec) 
    evGW_OH_PBE_svd.inp                                      -16.452864482278585     OK (   1.21 sec) 
    evGW_H2O_PBE_RI_HFX_svd.inp                              -13.176028671434800     OK (   0.69 sec) 
    scGW0_H2O_PBE.inp                                        -17.118441200805606     OK (   0.80 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gw (56 of 269) done in 24.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-rel (57 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-rel
    h2o-1.inp                                                 -75.93975427735926     OK (   1.44 sec) 
    h2o-2.inp                                                 -75.93978939364237     OK (   1.44 sec) 
    h2o-3.inp                                                 -75.94409355522551     OK (   5.04 sec) 
    h2o-4.inp                                                 -75.95928403984223     OK (   5.37 sec) 
    h2o-5.inp                                                 -75.51398967127869     OK (   4.33 sec) 
    Hg_rel.inp                                             -19596.66535598551127     OK (  13.07 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-rel (57 of 269) done in 37.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-admm-qps (58 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-admm-qps
    CH4-ADMMS-stress-tensor-analytical.inp                     -7.51798083295859     OK (   2.21 sec) 
    CH4-ADMMS-stress-tensor-numerical.inp                      -7.51798083121541     OK (   6.06 sec) 
    H2O-ADMMP-OPTX.inp                                        -16.85527517093383     OK (   0.57 sec) 
    H2O-ADMMS.inp                                             -16.85334183947312     OK (   0.85 sec) 
    H2O-ADMMQ_debug_forces.inp                                -16.86300163905324     OK (   5.83 sec) 
    O2-triplett-ADMMP-debug_forces.inp                        -28.66538183257265     OK (   9.46 sec) 
    O2-triplett-ADMMS.inp                                     -31.21968910720574     OK (   1.71 sec) 
    H2O-ADMMS-OPTX.inp                                        -16.85655784132826     OK (   0.75 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-admm-qps (58 of 269) done in 36.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-sccs-1 (59 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-sccs-1
    H2O_sccs_td_fft.inp                                       -17.22606913408234     OK (   2.48 sec) 
    H2O_sccs_td_cd5_fg.inp                                    -17.23638536606653     OK (   3.06 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-sccs-1 (59 of 269) done in 9.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-kp-1 (60 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-kp-1
    c_1.inp                                                   -45.10384660417732     OK (   2.08 sec) 
    c_2.inp                                                   -45.68042106170537     OK (   3.56 sec) 
    c_3.inp                                                   -45.66762356227687     OK (   2.45 sec) 
    c_4.inp                                                   -45.66762356227687     OK (   2.44 sec) 
    c_5.inp                                                   -46.02680478900024     OK (   1.54 sec) 
    c_6.inp                                                   -45.65758013574263     OK (   1.59 sec) 
    c_gapw.inp                                               -302.06260708591685     OK (   2.66 sec) 
    c_gapwxc.inp                                              -45.66746891470736     OK (   2.47 sec) 
    cn_1.inp                                                  -49.27303752713514     OK (   3.45 sec) 
    c_dos.inp                                                 -45.65699752126645     OK (   8.90 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-kp-1 (60 of 269) done in 42.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-kp-3 (61 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-kp-3
    cc1.inp                                                   -45.38964266770502     OK (   7.25 sec) 
    bn1.inp                                                                   27     OK (   0.29 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-kp-3 (61 of 269) done in 10.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-slab (62 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-slab
    hbn3_1h2o_ff.inp                                                  7.74580826     OK (   4.92 sec) 
    hbn3_1h2o_ff_pyz.inp                                             29.69556150     OK (   4.92 sec) 
    hbn3_1h2o_dipcor_ff.inp                                          13.98211673     OK (   4.99 sec) 
    hbn3_1h2o_dipcor_ff_pyz.inp                                      31.14758046     OK (   5.00 sec) 
    hbn3_1h2o_ff_pyz_2dps.inp                                        29.86482812     OK (   4.24 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-slab (62 of 269) done in 30.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/ATOM/regtest-pseudo (63 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/ATOM/regtest-pseudo
    C-HF-q4.inp                                                     7.4541228294     OK (   4.77 sec) 
    C-HF-q4-semi.inp                                                7.4532330824     OK (   4.99 sec) 
    C-rsPBE-q4-semi.inp                                             7.3738759851     OK (   6.93 sec) 
    C-rsPBE-q4-num.inp                                              7.3738759428     OK (   0.99 sec) 
    C-rsPBE-q4-num-herm.inp                                         7.3738759574     OK (   0.84 sec) 
    H-B3LYP-q1.inp                                                  2.5428629320     OK (   5.02 sec) 
    O-B97-q6.inp                                                   30.4819187751     OK (   3.65 sec) 
    O-PBE0-q6.inp                                                2038.8603657297     OK (   2.73 sec) 
    O_KG.inp                                                    0.9385716531E-01     OK (   0.03 sec) 
    C_nlcc_1.inp                                                 -6.841350380260     OK (   0.05 sec) 
    C_nlcc_2.inp                                                 -6.886838336582     OK (   0.15 sec) 
    C_nlcc_3.inp                                                   21.5249820999     OK (   2.44 sec) 
    C_nlcc_4.inp                                                 1463.2412318098     OK (   8.27 sec) 
    upf1.inp                                                     -5.352864657647     OK (   0.21 sec) 
    upf2.inp                                                     -5.363886120382     OK (   0.18 sec) 
    ecp1.inp                                                     -5.362932801635     OK (   0.07 sec) 
    ecp2.inp                                                     -5.362932801635     OK (   0.04 sec) 
    ecp3.inp                                                    -14.882766372377     OK (   0.04 sec) 
    C_basis1.inp                                                -37.747721651890     OK (   0.12 sec) 
    C_basis2.inp                                                -37.728835366125     OK (   0.07 sec) 
    C_basis3.inp                                                -13.923782735900     OK (   0.13 sec) 
    C_grb.inp                                                    -5.360945665362     OK (   0.22 sec) 
    C_grb2.inp                                                   -5.360945665362     OK (   0.23 sec) 
    Li_NLCC.inp                                                     0.5527955347     OK (   0.76 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/ATOM/regtest-pseudo (63 of 269) done in 73.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/DFTB/regtest-scc (64 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/DFTB/regtest-scc
    ch2o-1.inp                                                 -5.76250962732554     OK (   0.17 sec) 
    ch2o-2.inp                                                 -5.75087368892707     OK (   0.07 sec) 
    ch2o-3.inp                                                 -5.75463060809440     OK (   0.22 sec) 
    H+.inp                                                      0.23499952945092     OK (   0.15 sec) 
    ch2o-4.inp                                                 -5.75087369849489     OK (   0.16 sec) 
    ch2o-5.inp                                                 -5.75463063389104     OK (   0.51 sec) 
    ch2o.inp                                                   -5.75087391751537     OK (   0.06 sec) 
    ch2o-r.inp                                                 -5.75087391754637     OK (   0.04 sec) 
    ch2o-p.inp                                                 -5.75087391754637     OK (   0.06 sec) 
    co.inp                                                     -5.04980895105760     OK (   0.04 sec) 
    h2o-1.inp                                                -130.55701160134799     OK (   0.58 sec) 
    h2o-2.inp                                                -130.54671457543006     OK (   0.45 sec) 
    h2o-3.inp                                                -130.53135445145838     OK (   0.55 sec) 
    h2o-4.inp                                                -130.55701202522701     OK (   0.58 sec) 
    h2o.inp                                                  -130.41378131485666     OK (   0.27 sec) 
    h2o_hb_corr.inp                                           -12.22019537999130     OK (   1.02 sec) 
    ch2o-ot1.inp                                               -5.75817760657273     OK (   0.09 sec) 
    ch2o-ot2.inp                                               -5.60300975790436     OK (   0.08 sec) 
    ch2o-ot3.inp                                               -5.74238713882779     OK (   0.09 sec) 
    ch2o-ot4.inp                                               -5.71482283252281     OK (   0.09 sec) 
    ch2o-ot6.inp                                               -5.72519022607778     OK (   0.07 sec) 
    h2o-5.inp                                                -130.55701160134799     OK (   0.63 sec) 
    test-lsd.inp                                               -5.75878702495211     OK (   0.37 sec) 
    fa_atprop.inp                                              -5.75463073188988     OK (   0.15 sec) 
    fa2_atprop.inp                                             -5.75087391754637     OK (   0.05 sec) 
    h2o_atprop.inp                                           -130.55609411129305     OK (   1.61 sec) 
    h2o_md.inp                                               -130.43511524968520     OK (   1.03 sec) 
    h2o_emd.inp                                                -4.06522754234820     OK (   1.24 sec) 
    h2o_rtp.inp                                                -4.06552855730938     OK (   0.51 sec) 
    c2h2_emd_mix.inp                                           -3.91584441338064     OK (   1.56 sec) 
    h2o_hb_corr_1.inp                                         -12.22019537999130     OK (   1.02 sec) 
    h2o_hb_corr_2.inp                                         -12.22963138587384     OK (   1.03 sec) 
    h2o_disp1.inp                                            -130.41378131485666     OK (   0.31 sec) 
    h2o_disp2.inp                                            -130.75835613183941     OK (   0.31 sec) 
    h2o_disp3.inp                                            -130.76542984866666     OK (   1.16 sec) 
    h2o-6.inp                                                -131.25337252595801     OK (   1.38 sec) 
    h2o-7.inp                                                -131.26536755467657     OK (   1.74 sec) 
    h2o-atprop1.inp                                          -130.77763634728407     OK (   1.43 sec) 
    h2o-atprop2.inp                                          -131.68099550861839     OK (   1.45 sec) 
    h2o-atprop3.inp                                          -131.33465894123015     OK (   1.22 sec) 
    c_kp1.inp                                                 -13.76936383448731     OK (   2.89 sec) 
    c_kp2.inp                                                 -13.76786043591555     OK (   2.46 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/DFTB/regtest-scc (64 of 269) done in 70.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/DFTB/regtest-scc-2 (65 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/DFTB/regtest-scc-2
    base1.inp                                                  -4.08611632954555     OK (   0.44 sec) 
    base2.inp                                                  -4.08611630192434     OK (   2.67 sec) 
    base3.inp                                                  -4.08519715577319     OK (   4.97 sec) 
    str1.inp                                                   -4.08612900850098     OK (   2.18 sec) 
    str2.inp                                                  -32.67544573650540     OK (  13.86 sec) 
    str3.inp                                                   -4.08521550626912     OK (  14.64 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/DFTB/regtest-scc-2 (65 of 269) done in 46.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/DFTB/regtest-debug (66 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/DFTB/regtest-debug
    ch2o_t01.inp                                              0.712276774819E+00     OK (   0.17 sec) 
    ch2o_t02.inp                                              0.712276774819E+00     OK (   0.17 sec) 
    ch2o_t03.inp                                              0.755534217819E+00     OK (   0.26 sec) 
    ch2o_t04.inp                                              0.718756134707E+00     OK (   0.24 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/DFTB/regtest-debug (66 of 269) done in 5.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gpw-3 (67 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gpw-3
    H+.inp                                                      0.01842623370778     OK (   0.14 sec) 
    H+.TI.inp                                                   0.01842623370778     OK (   0.13 sec) 
    He2H-.inp                                                  -0.64219584509881     OK (   0.13 sec) 
    H+-bloechl.inp                                              0.01842328533379     OK (   0.10 sec) 
    He2H-bloechl-md.inp                                        -0.53855807719593     OK (   0.22 sec) 
    He2H-bloechl.inp                                           -0.33998448719927     OK (   0.11 sec) 
    H2O-bloechl.inp                                           -17.15579833528760     OK (   0.57 sec) 
    H2O-bloechl-Spl.inp                                       -17.15578542650506     OK (   0.62 sec) 
    H2O-bloechl-restraint.inp                                 -17.14839328266047     OK (   0.67 sec) 
    CN.inp                                                              0.751382     OK (   0.13 sec) 
    rsgrid-dist-1.inp                                          -1.71460241033636     OK (   0.53 sec) 
    2H2O_bsse.inp                                                      -0.000221     OK (   0.40 sec) 
    2H2O_bsse_r.inp                                                    -0.000221     OK (   0.29 sec) 
    3H2O_bsse.inp                                                      -1.271011     OK (   0.96 sec) 
    3H2O_bsse_multi_LIST.inp                                           -1.271011     OK (   0.95 sec) 
    OH-H2O-bsse.inp                                                    -0.112213     OK (   1.75 sec) 
    H2O-langevin-1.inp                                        -17.14549194468291     OK (   0.28 sec) 
    H2O-langevin-2.inp                                        -17.14566019286764     OK (   0.20 sec) 
    H2O-ref-1.inp                                             -17.14023455320299     OK (   0.35 sec) 
    H2O-ref-2.inp                                             -17.14023455845740     OK (   0.23 sec) 
    H2O-ata.inp                                               -17.14619628861597     OK (   0.25 sec) 
    CN-lowdin.inp                                                       1.000000     OK (   0.13 sec) 
    H-ROKS.inp                                                 -0.47437344093798     OK (   0.17 sec) 
    N-ROKS.inp                                                 -9.72861898224371     OK (   0.21 sec) 
    O2-ROKS.inp                                               -31.86289250218324     OK (   0.60 sec) 
    H+solv1.inp                                                -0.10460403923650     OK (   0.56 sec) 
    H2O-solv.inp                                              -14.76967241543252     OK (   0.48 sec) 
    H2O-solv2.inp                                             -14.76967241543252     OK (   0.48 sec) 
    H2O-xc_none.inp                                           -13.34544293762803     OK (   0.40 sec) 
    dynamics.inp                                              -15.53408184305037     OK (   0.15 sec) 
    CH3OH.inp                                                                  -     OK (   0.15 sec) 
    rsgrid-dist-2.inp                                         -17.15330028606828     OK (   0.51 sec) 
    rsgrid-dist-3.inp                                         -16.47649111001168     OK (   0.82 sec) 
    dynamics-2.inp                                            -17.19699427513621     OK (   0.49 sec) 
    ghost_overlap.inp                                         -17.10554013359493     OK (   0.37 sec) 
    ghost_overlap_vdw.inp                                     -17.10561530430222     OK (   0.36 sec) 
    NO2-mulliken.inp                                                    1.000000     OK (   0.53 sec) 
    NO2-lowdin.inp                                                      1.000000     OK (   0.53 sec) 
    O2-UKS-GPW-relax_multip.inp                               -31.86509210053505     OK (   0.18 sec) 
    H2O-UKS-GPW-relax_multip.inp                              -17.15478069242799     OK (   1.11 sec) 
    O2-UKS-OTdiag-relax_multip.inp                            -31.86509209577859     OK (   6.63 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gpw-3 (67 of 269) done in 63.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ot (68 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ot
    C2H4-init.inp                                             -12.67942273926137     OK (   0.12 sec) 
    C2H4.inp                                                  -13.40449179131759     OK (   0.53 sec) 
    He2_ddapc_constraint.inp                                   -5.12409717641072     OK (   0.74 sec) 
    He2_ddapc_constraint-2.inp                                -45.93904019063586     OK (   0.75 sec) 
    He2_ddapc_constraint-3.inp                                 -6.83736408122493     OK (   0.93 sec) 
    He2_none.inp                                               -5.14307655580282     OK (   0.39 sec) 
    He2_none_full_all.inp                                      -5.14633419449016     OK (   0.96 sec) 
    He2_none_full_single.inp                                   -5.14635296460525     OK (   0.79 sec) 
    He2_none_full_inverse.inp                                  -5.14635321506779     OK (   0.79 sec) 
    He2_lumos.inp                                                              -     OK (   2.74 sec) 
    H2O-geo-ot-evals.inp                                      -16.79779859561359     OK (   0.31 sec) 
    H2O-geo-ot-mols.inp                                                                  RUNTIME FAIL 
    H2O-geo-ot-pdos.inp                                       -17.11010057083336     OK (   1.02 sec) 
    H2O-geo-pdos.inp                                          -17.11090886162135     OK (   0.78 sec) 
    H2O-geo-pdos_comp.inp                                     -17.11090886166298     OK (   1.54 sec) 
    H2O-geo-ot-pdos-lumo-comp.inp                             -17.11010057083332     OK (   1.98 sec) 
    H2O-geo-pdos_comp_list.inp                                -17.11090886166298     OK (   1.55 sec) 
    H2O-geo-ot-lumo-all.inp                                   -17.08951226957502     OK (   0.83 sec) 
    sic_ddapc_rt.inp                                          -13.49756236388823     OK (   0.43 sec) 
    He2_ddapc_constraint-4.inp                                 -5.11306984458351     OK (   0.73 sec) 
    H2-BECKE-MD.inp                                            -1.22343353229860     OK (   3.01 sec) 
    H2-diffBECKE-ET_coupling.inp                              -1.242579463115981     OK (   1.77 sec) 
    sic_energy.inp                                            -16.68885651353145     OK (   0.18 sec) 
    C2H4-elf.inp                                              -13.40989428421622     OK (   0.31 sec) 
    He_a_xyz.inp                                               -2.79892971636464     OK (   0.07 sec) 
    He_a_xz.inp                                                -2.79892418663782     OK (   0.07 sec) 
    He_a_yz.inp                                                -2.79892418663782     OK (   0.07 sec) 
    He_a_xy.inp                                                -2.79892418663782     OK (   0.08 sec) 
    He_a_x.inp                                                 -2.79892988624903     OK (   0.08 sec) 
    He_a_y.inp                                                 -2.79892988624903     OK (   0.08 sec) 
    He_a_z.inp                                                 -2.79892988624903     OK (   0.08 sec) 
    H2O-geo-dos-1.inp                                         -17.11090886164505     OK (   0.74 sec) 
    H2O-geo-dos-2.inp                                         -17.11090886164505     OK (   0.76 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ot (68 of 269) done in 457.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gpw-1 (69 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gpw-1
    Ar.inp                                                    -21.04944231395059     OK (   0.17 sec) 
    NO2_lsd.inp                                               -41.80953286582598     OK (   0.48 sec) 
    Ar-2.inp                                                  -21.04944231395059     OK (   0.18 sec) 
    Ar-3.inp                                                  -21.04610871679242     OK (   0.14 sec) 
    H2O_tddfpt.inp                                                             -     OK (   1.39 sec) 
    H2O-tddfpt-saop.inp                                       -17.25120086999119     OK (   2.74 sec) 
    Ar-4.inp                                                  -21.02354170107191     OK (   0.28 sec) 
    Ar-5.inp                                                  -20.99356122928005     OK (   0.17 sec) 
    pyridine.inp                                              -57.88808976772814     OK (   0.39 sec) 
    Ar-12.inp                                                 -20.98454527375586     OK (   0.08 sec) 
    Ar-6.inp                                                  -63.10192148105190     OK (   0.12 sec) 
    Ar-7.inp                                                  -63.10192148105187     OK (   0.12 sec) 
    Ar-8.inp                                                  -63.10192148105187     OK (   0.12 sec) 
    Ar-9.inp                                                  -63.29915444324032     OK (   0.20 sec) 
    Ar-10.inp                                                 -63.29916456439326     OK (   0.18 sec) 
    Ar-11.inp                                                 -63.29916456439325     OK (   0.18 sec) 
    Ar-13.inp                                                 -21.19887770475345     OK (   0.40 sec) 
    K2.inp                                                     -0.37652979317666     OK (   0.27 sec) 
    H2.inp                                                     -1.06345574964568     OK (   0.08 sec) 
    H2O-geoopt.inp                                            -17.15265559026891     OK (   0.38 sec) 
    H2O-fixed.inp                                             -17.15247383327702     OK (   0.36 sec) 
    h2o_dip_berry.inp                                                 2.91646301     OK (   0.14 sec) 
    h2o_dip_iso.inp                                                   2.88539751     OK (   0.14 sec) 
    H2-inpp.inp                                                                -     OK (   0.10 sec) 
    vdW_PP_GRIMME.inp                                          -0.00291071418172     OK (   0.12 sec) 
    core_pp_1.inp                                             -17.06757316686474     OK (   0.09 sec) 
    core_pp_2.inp                                             -16.52445511182577     OK (   0.12 sec) 
    vdW_PP_GRIMME_p1.inp                                       -0.00136518419307     OK (   0.04 sec) 
    vdW_PP_GRIMME_p2.inp                                       -0.03685997321302     OK (   0.12 sec) 
    Ar-fine-1.inp                                             -21.10344502369165     OK (   0.10 sec) 
    H2O-none.inp                                              -17.64549062000256     OK (   0.08 sec) 
    H2O-noheader.inp                                          -17.64549062000256     OK (   0.08 sec) 
    h4.t1.inp                                                  -2.09271001057907     OK (   0.10 sec) 
    h4.t2.inp                                                  -1.16908577343929     OK (   0.12 sec) 
    h4.t3.inp                                                  -2.02728809228922     OK (   0.12 sec) 
    h4.t4.inp                                                   2.20545334174388     OK (   0.12 sec) 
    h4.t5.inp                                                  -2.09271001057907     OK (   0.10 sec) 
    h2.t1.inp                                                  -1.13667556232085     OK (   0.97 sec) 
    h2.t2.inp                                                  -1.13667556232085     OK (   0.97 sec) 
    Li2-0-SCF-PBE.inp                                          -3.49794779473645     OK (   3.98 sec) 
    Li2-1-nSCF-EV.inp                                          -3.56444711606754     OK (   0.17 sec) 
    Li2-2-nSCF-EV93.inp                                        -3.88884912686047     OK (   0.17 sec) 
    Li2-3-nSCF-EV93.inp                                           0.054496680776     OK (   0.17 sec) 
    Li2-4-nSCF-EV93.inp                                          -0.128993904859     OK (   0.17 sec) 
    Ne_debug.inp                                              -34.33457110264325     OK (   0.54 sec) 
    ghost_md.inp                                                0.00000000000000     OK (   0.58 sec) 
    hf.inp                                                    -19.51410572386254     OK (   0.10 sec) 
    He_PBE.inp                                                 -1.14398524502663     OK (   0.22 sec) 
    h2q.inp                                                    -0.76162210587785     OK (   0.05 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gpw-1 (69 of 269) done in 66.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ps-implicit-2-1 (70 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ps-implicit-2-1
    H2O_periodic.inp                                          -17.23756105672849     OK (   5.47 sec) 
    H2plus2_implicit_md.inp                                   -0.480570779548886     OK (   4.24 sec) 
    Hplus_dbl_cstr_md.inp                                     -0.240556884153805     OK (   2.41 sec) 
    H2O_dbl_cstr_otcg.inp                                     -17.21985837788628     OK (   2.62 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ps-implicit-2-1 (70 of 269) done in 20.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-rtp-3 (71 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-rtp-3
    wfn_mix_0.inp                                             -17.19408422718460     OK (   1.49 sec) 
    wfn_mix_1.inp                                             -16.04727679178996     OK (   0.80 sec) 
    wfn_mix_2.inp                                             -17.19408422718460     OK (   2.95 sec) 
    wfn_mix_loc-0.inp                                         -17.18852591875706     OK (   2.51 sec) 
    wfn_mix_loc-1.inp                                         -16.86459883778901     OK (   0.78 sec) 
    wfn_mix_loc_mark-0.inp                                    -17.18852591875706     OK (   2.59 sec) 
    wfn_mix_loc_mark-1.inp                                    -16.75084004876611     OK (   0.54 sec) 
    H2O_excit_emd.inp                                        -0.166780672968E+02     OK (   2.22 sec) 
    H2O-delta-01.inp                                          -16.81088193411486     OK (   3.61 sec) 
    H2O-delta-02.inp                                          -17.17819891050900     OK (   1.77 sec) 
    H2O-delta-03.inp                                          -16.81088185881687     OK (   3.60 sec) 
    H2O-delta-04.inp                                          -17.17819854564585     OK (   1.77 sec) 
    H2O_rtp_dbcsr_gemm.inp                                   -0.171661642587E+02     OK (   2.65 sec) 
    H2O_added_mos_emd.inp                                     -17.16616425765393     OK (   1.13 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-rtp-3 (71 of 269) done in 43.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-dft-vdw-corr-3 (72 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-dft-vdw-corr-3
    argon05.inp                                               -85.02754472903294     OK (   1.34 sec) 
    argon06.inp                                               -85.18920856558479     OK (   0.70 sec) 
    argon07.inp                                               -85.02497817793926     OK (   1.69 sec) 
    argon08.inp                                               -85.02306261372540     OK (   1.69 sec) 
    argon09.inp                                               -85.02787775598856     OK (   0.95 sec) 
    argon10.inp                                               -85.02786470427104     OK (   0.97 sec) 
    argon11.inp                                               -84.67837136855215     OK (   1.66 sec) 
    argon12.inp                                               -84.67843111945315     OK (   2.02 sec) 
    argon13.inp                                               -84.81673425599813     OK (   1.12 sec) 
    argon14.inp                                               -84.69943317947245     OK (   0.57 sec) 
    argon-beef.inp                                            -42.46387625350556     OK (   2.21 sec) 
    dftd3bj_t1.inp                                             -0.00355123783846     OK (   0.11 sec) 
    dftd3bj_t2.inp                                             -0.05897356220363     OK (   0.42 sec) 
    dftd3bj_t3.inp                                             -0.00112424003807     OK (   1.29 sec) 
    dftd3bj_t4.inp                                                -84.2983390350     OK (   0.85 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-dft-vdw-corr-3 (72 of 269) done in 33.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-opt (73 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-opt
    geo_opt_bfgs.inp                                         -35.282422070543753     OK (   0.17 sec) 
    geo_opt_cg_2pnt.inp                                      -35.282422123859739     OK (   0.17 sec) 
    geo_opt_cg_fit.inp                                       -35.282422125840185     OK (   0.36 sec) 
    geo_opt_cg_gold.inp                                      -35.282422125930808     OK (   0.33 sec) 
    geo_opt_lbfgs.inp                                        -35.282422125160934     OK (   0.11 sec) 
    cell_opt_direct_bfgs.inp                                 -34.633458677020258         RUNTIME FAIL 
    cell_opt_direct_cg_2pnt.inp                              -35.644084205340668     OK (   0.34 sec) 
    cell_opt_direct_cg_gold.inp                              -35.644084195146718     OK (   0.92 sec) 
    cell_opt_direct_lbfgs.inp                                -35.644084204164933     OK (   0.17 sec) 
    cell_opt_bfgs_geo_opt_bfgs.inp                           -35.644084174653557     OK (   0.99 sec) 
    cell_opt_bfgs_geo_opt_lbfgs.inp                          -35.644084152036271     OK (   0.61 sec) 
    cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp                     -35.644084203939066     OK (   1.44 sec) 
    cell_opt_cg_2pnt_geo_opt_lbfgs.inp                       -35.644084205374192     OK (   1.25 sec) 
    cell_opt_lbfgs_geo_opt_lbfgs.inp                         -35.644084197155877     OK (   0.46 sec) 
    cs_geo_opt_bfgs.inp                                      -33.536732931194344         RUNTIME FAIL 
    cs_geo_opt_cg_2pnt.inp                                   -34.165775860241922     OK (   0.20 sec) 
    cs_geo_opt_cg_fit.inp                                    -34.165775838192246     OK (   0.52 sec) 
    cs_geo_opt_cg_gold.inp                                   -34.165775835825677     OK (   0.50 sec) 
    cs_geo_opt_lbfgs.inp                                     -34.165775670048319     OK (   0.09 sec) 
    cs_cell_opt_direct_bfgs.inp                              -33.536732931194337         RUNTIME FAIL 
    cs_cell_opt_direct_cg_2pnt.inp                           -34.187395869048963     OK (   0.27 sec) 
    cs_cell_opt_direct_cg_gold.inp                           -34.187395868578669     OK (   0.87 sec) 
    cs_cell_opt_direct_lbfgs.inp                             -34.187395866212171     OK (   0.13 sec) 
    cs_cell_opt_bfgs_geo_opt_bfgs.inp                                                    RUNTIME FAIL 
    cs_cell_opt_bfgs_geo_opt_lbfgs.inp                       -34.187395744590297     OK (   0.48 sec) 
    cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp                  -34.187395859430374     OK (   0.80 sec) 
    cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp                    -34.187395867253223     OK (   0.66 sec) 
    cs_cell_opt_lbfgs_geo_opt_lbfgs.inp                      -34.187395824117878     OK (   0.45 sec) 
    mc_cs_geo_opt_lbfgs.inp                                 -136.663104867266014     OK (   0.36 sec) 
    cell_sym_cubic.inp                                      -129.122479129633746     OK (   0.91 sec) 
    cell_sym_hexagonal.inp                                  -129.052065330911148     OK (   0.93 sec) 
    cell_sym_monoclinic.inp                                 -129.286370337457839     OK (   1.02 sec) 
    cell_sym_monoclinic_gamma_ab.inp                        -129.236926702838161     OK (   0.94 sec) 
    cell_sym_none.inp                                       -129.286370335357873     OK (   1.01 sec) 
    cell_sym_orthorhombic.inp                               -129.286369453318542     OK (   0.93 sec) 
    cell_sym_rhombohedral.inp                               -129.034371050824547     OK (   0.76 sec) 
    cell_sym_tetragonal_ab.inp                              -129.236924351079949     OK (   0.86 sec) 
    cell_sym_tetragonal_ac.inp                              -129.221950279303826     OK (   0.81 sec) 
    cell_sym_tetragonal_bc.inp                              -129.123186086818066     OK (   0.77 sec) 
    cell_sym_tetragonal.inp                                 -129.236924351079949     OK (   0.83 sec) 
    cell_sym_triclinic.inp                                  -129.286370335357873     OK (   1.00 sec) 
    cell_opt_constraint_none.inp                           -1210.562919201188834     OK (   0.82 sec) 
    cell_opt_constraint_xy.inp                             -1210.460826329054726     OK (   1.15 sec) 
    cell_opt_constraint_z.inp                              -1210.524637046745283     OK (   0.73 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-opt (73 of 269) done in 1676.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-hfx-block (74 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-hfx-block
    H2-block-01.inp                                            -5.92585104419151     OK (   3.55 sec) 
    H2-block-02.inp                                            -5.92585104419151     OK (   3.51 sec) 
    H2-block-03.inp                                            -5.92585104419151     OK (   3.51 sec) 
    H2-block-04.inp                                            -5.92585104419151     OK (   3.54 sec) 
    H2-block-05.inp                                            -6.05772455352533     OK (   0.75 sec) 
    H2-block-06.inp                                            -5.79943194410818     OK (   4.86 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-hfx-block (74 of 269) done in 26.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ls-rtp (75 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ls-rtp
    H2O-ls-emd.inp                                            -17.08906866055951     OK (   1.14 sec) 
    H2O-ls-emd-ewindow.inp                                      0.05293807927569     OK (   0.76 sec) 
    H2O-ls-emd-ngs.inp                                        -17.02550719537816     OK (   0.45 sec) 
    H2O-ls-rtp-bch.inp                                        -17.08907706662020     OK (   0.48 sec) 
    H2O-ls-rtp.inp                                            -17.08907732641316     OK (   0.83 sec) 
    H2O-ls-rtp-scf-restart.inp                                -17.08907732641316     OK (   0.23 sec) 
    H2O-ls-emd-scf-restart.inp                                -17.08906866055951     OK (   0.33 sec) 
    H2O-ls-emd-mcweeny.inp                                    -17.08906866055952     OK (   1.04 sec) 
    H2O-ls-emd-mcweeny-rt-restart.inp                         -17.08905987336582     OK (   0.37 sec) 
    emd-KG.inp                                                -18.11820168769548     OK (   0.64 sec) 
    H2plus-ls-rtp.inp                                          -0.52809706445746     OK (   0.64 sec) 
    H2plus-ls-rtp2.inp                                         -0.53624161700164     OK (   0.55 sec) 
    H2O-ls-emd-mixing.inp                                     -17.08894042536797     OK (   1.85 sec) 
    Ar_mixed_aa_planar-rtp-osc-field.inp                      -21.07372556816965     OK (   8.84 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ls-rtp (75 of 269) done in 33.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QMMM/SE/regtest-force-mixing (76 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QMMM/SE/regtest-force-mixing
    Lysozyme_small_NVT.inp                                   -0.663397284084E+03     OK (  17.39 sec) 
    tyrosine_NVT.inp                                         -0.481716059883E+03     OK (   3.41 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QMMM/SE/regtest-force-mixing (76 of 269) done in 23.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-xc (77 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-xc
    1He_PBE.inp                                                  -2.892132544940     OK (   0.01 sec) 
    1He_PBEsol.inp                                               -2.857059742372     OK (   0.01 sec) 
    1He_PBE0.inp                                                 -2.894541926125     OK (   0.01 sec) 
    1He_PBEsol0.inp                                              -2.870771313275     OK (   0.01 sec) 
    3He_PBE.inp                                                  -1.898978064584     OK (   0.01 sec) 
    3He_PBEsol.inp                                               -1.865368393941     OK (   0.01 sec) 
    3He_PBE0.inp                                                 -1.898189558770     OK (   0.01 sec) 
    3He_PBEsol0.inp                                              -1.874085008704     OK (   0.01 sec) 
    1Ne_PBE.inp                                                -128.831202892088     OK (   0.01 sec) 
    1Ne_PBEsol.inp                                             -128.492082107564     OK (   0.01 sec) 
    1Ne_PBE0.inp                                               -128.836041444428     OK (   0.01 sec) 
    1Ne_PBEsol0.inp                                            -128.596981446280     OK (   0.01 sec) 
    1H2_PBE.inp                                                -1.15888443195058     OK (   2.56 sec) 
    3H2_PBE.inp                                                -0.79527067237622     OK (   4.60 sec) 
    1H2_PBEsol.inp                                             -1.14060061541955     OK (   2.55 sec) 
    3H2_PBEsol.inp                                             -0.77570074529879     OK (   4.73 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-xc (77 of 269) done in 31.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-hfx-wfn-fitting (78 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-hfx-wfn-fitting
    CH3-HSE06.inp                                              -7.36850964071328     OK (   2.94 sec) 
    CH3-PBE0.inp                                               -7.36936246287978     OK (   1.77 sec) 
    CH3-PBE0_TC.inp                                            -7.35880126707155     OK (   4.84 sec) 
    CH4-HSE06.inp                                              -8.07752172778772     OK (   1.83 sec) 
    CH4-HSE06_2.inp                                            -8.07752172778772     OK (   1.84 sec) 
    CH4-HSE06_TC_2.inp                                         -8.07752172778772     OK (   3.00 sec) 
    CH4-rsLDA.inp                                              -8.48091146595467     OK (   2.38 sec) 
    CH4-PBE0.inp                                               -8.07859057522740     OK (   1.25 sec) 
    CH4-PBE0_TC.inp                                            -8.06493647354290     OK (   3.02 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-hfx-wfn-fitting (78 of 269) done in 39.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-tddfpt (79 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-tddfpt
    H2O_tddfpt-s-1.inp                                              0.602948E+00     OK (   0.33 sec) 
    H2O_tddfpt-t-1.inp                                              0.304878E+00     OK (   0.33 sec) 
    NO_tddfpt-s-1.inp                                               0.348494E+00     OK (   1.25 sec) 
    NO_tddfpt-t-1.inp                                               0.359779E+00     OK (   1.24 sec) 
    H2O_tddfpt-s-2.inp                                              0.543390E+00     OK (   0.35 sec) 
    H2O_tddfpt-t-2.inp                                              0.548605E+00     OK (   0.38 sec) 
    NO_tddfpt-t-2.inp                                               0.358683E+00     OK (   1.17 sec) 
    H2O_tddfpt-s-3.inp                                              0.543390E+00     OK (   0.34 sec) 
    H2O_tddfpt-t-3.inp                                              0.579030E+00     OK (   0.39 sec) 
    NO_tddfpt-s-3.inp                                               0.350929E+00     OK (   0.79 sec) 
    NO_tddfpt-t-3.inp                                               0.358683E+00     OK (   1.19 sec) 
    H2O_tddfpt_NTO.inp                                              0.551476E+00     OK (   0.71 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-tddfpt (79 of 269) done in 21.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-tddfpt-stda (80 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-tddfpt-stda
    CH2O_tddfpt_stda-s-1.inp                                        0.349917E+00     OK (   1.23 sec) 
    CH2Oplus_tddfpt_stda-lsd.inp                                    0.212156E+00     OK (   3.16 sec) 
    CH2O_tddfpt_stda-pbe-s.inp                                      0.125452E+00     OK (   0.75 sec) 
    CH2O_tddfpt_stda-xtb-s.inp                                      0.150483E+00     OK (   0.09 sec) 
    CH2O_stda-xtb-s.inp                                             0.256889E-01     OK (   0.11 sec) 
    H2O_tddfpt_stda-pbe-s.inp                                       0.599658E+00     OK (   0.62 sec) 
    H2Oplus_tddfpt_stda-pbe-lsd.inp                                 0.463329E+00     OK (   1.38 sec) 
    H2O_tddfpt_stda-pbe-t.inp                                       0.595565E+00     OK (   0.59 sec) 
    H2O_tddfpt_stda-pbe0-s.inp                                      0.637391E+00     OK (   0.83 sec) 
    H2O_tddfpt_stda-pbe0-t.inp                                      0.633489E+00     OK (   0.81 sec) 
    H2O_tddfpt_stda-s-1.inp                                         0.173064E+00     OK (   0.29 sec) 
    NO_tddfpt_stda-s-1.inp                                          0.375613E+00     OK (   0.91 sec) 
    water_xTB.inp                                                   0.185374E+00     OK (   1.90 sec) 
    water_xTBi_NTO.inp                                              0.185374E+00     OK (   2.00 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-tddfpt-stda (80 of 269) done in 30.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-libxc (81 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-libxc
    H2O-hybrid-b3lyp_libxc_uks.inp                            -76.41035426581145     OK (   0.95 sec) 
    H2O_pbe_libxc_tddfpt-s.inp                                -17.23116251470402     OK (   1.49 sec) 
    H2O_lda_libxc_tddfpt-s.inp                                -17.13289833455457     OK (   1.40 sec) 
    H2O_pbe_libxc_tddfpt-t_uks.inp                            -17.23116251474713     OK (   2.96 sec) 
    H2O-hybrid-b3lyp_libxc.inp                                -76.41035426581143     OK (   0.77 sec) 
    H2O-hybrid-wb97mv-libxc.inp                               -76.39611446074741     OK (   2.07 sec) 
    H2O-hybrid-cam-lda0.inp                                   -76.47215215214949     OK (   0.69 sec) 
    H2O_lda_libxc_tddfpt-t_uks.inp                            -17.13289833455847     OK (   2.69 sec) 
    H2O-tpssx_libxc.inp                                       -33.88300963208589     OK (   0.57 sec) 
    diamond_br89_libxc_uks.inp                                -11.06630465114326     OK (   3.68 sec) 
    diamond_br89_libxc.inp                                    -11.06581270880657     OK (   2.54 sec) 
    H2O-tpss_lsd.inp                                          -34.34060245665996     OK (   1.61 sec) 
    H2O-old_interface.inp                                     -76.34479499905675     OK (   0.33 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-libxc (81 of 269) done in 35.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ps-implicit-2-2 (82 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ps-implicit-2-2
    H2O_mixed_periodic_aa_planar.inp                          -17.23324626886796     OK (   4.19 sec) 
    H2O_mixed_periodic_planar.inp                             -17.23057683721452     OK (   4.63 sec) 
    H2O_spatial_rho_dep_dielec.inp                            -17.22446450192381     OK (   2.92 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ps-implicit-2-2 (82 of 269) done in 16.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QMMM/QS/regtest-1 (83 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QMMM/QS/regtest-1
    Ar-qmmm.inp                                                -5.23877205328912     OK (   0.10 sec) 
    H2O-qmmm-gauss-1.inp                                      -16.70851092184132     OK (   1.67 sec) 
    H2O-qmmm-gauss-2.inp                                      -16.86188849951851     OK (   0.25 sec) 
    H2O-qmmm-gauss-3.inp                                      -16.83342020737121     OK (   0.29 sec) 
    H2O-qmmm-gauss-4.inp                                          -17.9677681945         RUNTIME FAIL 
    H2O-qmmm-gauss-5.inp                                      -16.86188849951851     OK (   0.27 sec) 
    H2O-qmmm-gauss-6.inp                                      -16.78375982393304     OK (   0.24 sec) 
    H2O-qmmm-gauss-7.inp                                      -16.89896479548539     OK (   0.24 sec) 
    H2O-qmmm-gauss-8.inp                                      -16.87501328403041     OK (   0.24 sec) 
    H2O-qmmm-gauss-9.inp                                      -16.69361998788292     OK (   0.21 sec) 
    H2O-qmmm-gauss-10.inp                                     -16.76034008277385     OK (   0.18 sec) 
    H2O-qmmm-gauss-11.inp                                         -17.1475926495         RUNTIME FAIL 
    H2O-qmmm-gauss-12.inp                                     -16.85836829399368     OK (   0.25 sec) 
    H2O-qmmm-gauss-13.inp                                     -16.67363982385491     OK (   0.49 sec) 
    H2O-qmmm-none-1.inp                                           -18.0070951906         RUNTIME FAIL 
    H2O-qmmm-gauss-14.inp                                         -17.1808434448     OK (   1.07 sec) 
    H2O-qmmm-gauss-15.inp                                                                RUNTIME FAIL 
    H2O-qmmm-gauss-16.inp                                         -17.1808130385     OK (   0.47 sec) 
    H2O-qmmm-gauss-17.inp                                         -17.1808263887     OK (   0.47 sec) 
    H2O-qmmm-gauss-18.inp                                         -17.4328106395     OK (   0.77 sec) 
    H2O-qmmm-gauss-19.inp                                         -17.4328106395     OK (   0.77 sec) 
    H2O-qmmm-none-force-mixing-1.inp                          -33.47241414134873     OK (   3.60 sec) 
    H2O-qmmm-gauss-force-mixing-1.inp                         -50.19552620361092     OK (   5.12 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QMMM/QS/regtest-1 (83 of 269) done in 1649.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gpw-6-2 (84 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gpw-6-2
    si8_noort_broy_wc_jacobi_all.inp                              121.0552198640     OK (   3.03 sec) 
    si8_noort_broy_wc_jacobi_ene2.inp                              46.9885699090     OK (   3.01 sec) 
    si8_noort_broy_wc_jacobi_ene1.inp                             153.0248060971     OK (   3.04 sec) 
    si8_noort_broy_wc_direct_ene.inp                              555.1771782051     OK (   3.08 sec) 
    si8_lsd_broy_stm.inp                                      -30.92831595126379     OK (   1.17 sec) 
    si8_lsd_broy_wc_ene.inp                                      1440.4655686847     OK (   0.99 sec) 
    si8_lsd_broy_wc.inp                                          2032.3788453921     OK (   1.03 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gpw-6-2 (84 of 269) done in 23.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-12 (85 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-12
    water_3_dist_2.inp                                       -0.146090953012E-03     OK (   0.23 sec) 
    water_3_dist_3.inp                                        0.125671951245E-02     OK (   0.23 sec) 
    water32_hbonds_3.inp                                     -0.153983716098E-01     OK (   0.04 sec) 
    water32_hbonds_4.inp                                     -0.306067373566E-01     OK (   0.05 sec) 
    water_massive.inp                                        -0.643671130873E+01     OK (   0.20 sec) 
    water_3_dist_startC.inp                                  -0.145189973903E-03     OK (   0.27 sec) 
    acn-3.inp                                                                  -     OK (   0.18 sec) 
    H2O-fixd-rest.inp                                         0.270339895452E-02     OK (   0.06 sec) 
    H2O-fixd-rest-2.inp                                       0.113616767819E-02     OK (   0.06 sec) 
    H2O-restraint_1.inp                                       0.302410439733E-02     OK (   0.06 sec) 
    H2O-restraint_2.inp                                       0.549027732099E-02     OK (   0.05 sec) 
    ethene_colv3.inp                                          0.444220660597E-02     OK (   0.27 sec) 
    nh3_4x6_fixd.inp                                         -0.614486476805E+00     OK (   0.13 sec) 
    water_3_g3x3_fxd.inp                                     -0.151680542408E-03     OK (   0.15 sec) 
    test_pair.inp                                             -0.138093943980071     OK (   0.02 sec) 
    test_ub1.inp                                               3.217393655177664     OK (   0.01 sec) 
    test_ub2.inp                                               2.580760859555949     OK (   0.01 sec) 
    mfi.inp                                                   0.433855168086E+00     OK (   0.36 sec) 
    water_3_dist_inter.inp                                    0.313590831335E-02     OK (   0.24 sec) 
    water_3_dist_inter2.inp                                  -0.150416431078E-03     OK (   0.23 sec) 
    water_3_dist_mix.inp                                      0.237036295788E-02     OK (   0.24 sec) 
    H2O-constr_1_ext.inp                                     -0.215250233163E-04     OK (   0.06 sec) 
    H2O-restraint_1_ext.inp                                   0.302410439733E-02     OK (   0.06 sec) 
    nh3_4x6_ext.inp                                          -0.448911308961E+00     OK (   0.13 sec) 
    nh3_r4x6_ext.inp                                         -0.448319509376E+00     OK (   0.13 sec) 
    water_3_g3x3_ext.inp                                      0.385661810330E-02     OK (   0.23 sec) 
    water_3_rg3x3_ext.inp                                     0.113447756830E-02     OK (   0.24 sec) 
    H2OFe-5_75-3.inp                                         -0.468442186412E+01     OK (   0.31 sec) 
    H2OFe-5_75-4.inp                                         -0.463709905128E+01     OK (   0.31 sec) 
    H2OFe-5_75-5.inp                                         -0.463709905128E+01     OK (   0.31 sec) 
    H2OFe-5_75-6.inp                                         -0.484120270229E+01     OK (   0.31 sec) 
    H2OFe-5_75-7.inp                                         -0.506501402353E+01     OK (   0.31 sec) 
    water_3_dist_2_restr.inp                                  0.705966204146E-03     OK (   0.24 sec) 
    interface.inp                                            -0.582242994901E+00     OK (   0.04 sec) 
    interface-2.inp                                                            -     OK (   0.03 sec) 
    mfi_geo.inp                                                     0.1229559807     OK (   0.28 sec) 
    mfi_geo2.inp                                                    0.0119785072     OK (   0.48 sec) 
    mfi_geo3.inp                                                    0.0000039863     OK (   0.65 sec) 
    nh3_fixd_x.inp                                           -0.551955955308E+00     OK (   0.21 sec) 
    nh3_fixd_xy.inp                                          -0.558215902527E+00     OK (   0.21 sec) 
    nh3_fixd_y.inp                                           -0.546765909699E+00     OK (   0.21 sec) 
    nh3_fixd_z.inp                                           -0.558873806830E+00     OK (   0.21 sec) 
    argon_opt_cell.inp                                                                   RUNTIME FAIL 
    argon_opt_cell_ks.inp                                                                RUNTIME FAIL 
    argon_opt_cell_md.inp                                           0.1617110873     OK (   0.29 sec) 
    Si_tersoff.inp                                                                       RUNTIME FAIL 
    nptf_ortho.inp                                           -0.168009365195E+01     OK (   0.16 sec) 
    nptf_ortho_screen.inp                                    -0.168087080078E+01     OK (   0.16 sec) 
    bonded-1.inp                                              0.163326996014E-02     OK (   0.10 sec) 
    bonded-2.inp                                             -0.321706670827E+00     OK (   0.10 sec) 
    ch4legendre.inp                                            0.000337730329915     OK (   0.01 sec) 
    bonded-3.inp                                              0.168535489010E-02     OK (   0.11 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-12 (85 of 269) done in 1259.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-lvlshift (86 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-lvlshift
    c2h2-gpw-inverse.inp                                      -12.47387109223698     OK (   1.60 sec) 
    c2h2-gpw-inverse.inp                                                0.261219     OK (   1.61 sec) 
    c2h2-gpw-off.inp                                          -12.47387109223699     OK (   1.62 sec) 
    c2h2-gpw-off.inp                                                    0.261219     OK (   1.62 sec) 
    c2h2-gpw-reduce.inp                                       -12.47387109223698     OK (   1.61 sec) 
    c2h2-gpw-reduce.inp                                                 0.261219     OK (   1.61 sec) 
    c2h2-gpw-restore.inp                                      -12.47387109223698     OK (   1.61 sec) 
    c2h2-gpw-restore.inp                                                0.261219     OK (   1.61 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-lvlshift (86 of 269) done in 22.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-plus_u (87 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-plus_u
    H2O-rks-diag.inp                                            0.00810388142587     OK (   0.55 sec) 
    H2O-rks-otcg.inp                                            0.00810424620277     OK (   0.73 sec) 
    H2O-uks-diag.inp                                            0.00708260976912     OK (   0.60 sec) 
    H2O-uks-otcg.inp                                            0.00708256744597     OK (   1.11 sec) 
    H2O-rks-diag-mulliken.inp                                   0.04016461029712     OK (   0.56 sec) 
    H2O-rks-otcg-mulliken.inp                                   0.04016161497537     OK (   1.98 sec) 
    H2O-uks-diag-mulliken.inp                                   0.04340509184236     OK (   0.66 sec) 
    H2O-uks-otcg-mulliken.inp                                   0.04340807378223     OK (   3.43 sec) 
    H2O-rks-diag-lowdin.inp                                     0.07674874415138     OK (   0.31 sec) 
    H2O-rks-otcg-lowdin.inp                                     0.07674870925125     OK (   0.15 sec) 
    H2O-uks-diag-lowdin.inp                                     0.08364867485442     OK (   0.41 sec) 
    H2O-uks-otcg-lowdin.inp                                     0.08365011953204     OK (   0.47 sec) 
    H2O-rks-u_ramping.inp                                       0.04016157905140     OK (   1.70 sec) 
    H2O-uks-u_ramping.inp                                       0.04016672559838     OK (   2.88 sec) 
    H2O-rks-u_ramping_reset.inp                                 0.04016030369272     OK (   2.24 sec) 
    H2O-uks-u_ramping_reset.inp                                 0.04016518518459     OK (   3.76 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-plus_u (87 of 269) done in 38.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ps-implicit-1-3 (88 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ps-implicit-1-3
    Ar_mixed_aa_planar.inp                                    -21.07446802012414     OK (   2.86 sec) 
    Ar_mixed_planar.inp                                       -21.07446762463987     OK (   2.50 sec) 
    Ar_mixed_aa_planar-ns_cell.inp                            -31.31642933739785     OK (   0.46 sec) 
    Ar_spatial_dep_dielec.inp                                 -33.08869360710991     OK (   1.95 sec) 
    Ar_mixed_aa_planar-osc-field.inp                          -21.07446806132567     OK (   5.40 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ps-implicit-1-3 (88 of 269) done in 19.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-admm-4 (89 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-admm-4
    H2+-BLOCKED-PURIFY-BLOCKED.inp                             -0.49553675525916     OK (   1.00 sec) 
    2H2O-BLOCKED-PURIFY-OFF.inp                               -34.07703448825145     OK (   0.83 sec) 
    2H2O-BLOCKED-PURIFY-FULL.inp                              -34.07711205541387     OK (   0.85 sec) 
    2H2O-BLOCKED-PURIFY-BLOCKED.inp                           -34.07703448825145     OK (   0.83 sec) 
    MD-1.inp                                                   -8.09070010113553     OK (   3.09 sec) 
    MD-2_OT.inp                                                -8.08815690728305     OK (   3.08 sec) 
    MD-2_no_OT.inp                                             -8.08817594710107     OK (   3.08 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-admm-4 (89 of 269) done in 20.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/ATOM/regtest-1 (90 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/ATOM/regtest-1
    Ac.inp                                                   -24338.791030113971     OK (   0.05 sec) 
    Ag.inp                                                    -5315.691187428831     OK (   0.18 sec) 
    Al.inp                                                     -242.815232497780     OK (   0.11 sec) 
    Am.inp                                                   -30427.792798441602     OK (   0.20 sec) 
    Ar.inp                                                     -526.694446799819     OK (   0.11 sec) 
    As.inp                                                    -2260.822276847649     OK (   0.14 sec) 
    At.inp                                                   -21838.167125322689     OK (   0.04 sec) 
    Au.inp                                                   -19017.203789898034     OK (   0.07 sec) 
    Ba.inp                                                    -8135.267022793057     OK (   0.06 sec) 
    Be.inp                                                      -12.028666750855     OK (   0.03 sec) 
    Bi.inp                                                   -21538.492056252409     OK (   0.22 sec) 
    B.inp                                                       -24.642996122822     OK (   0.12 sec) 
    Bk.inp                                                   -29092.102935137067     OK (   0.09 sec) 
    Br.inp                                                    -2573.230344502085     OK (   0.02 sec) 
    Ca.inp                                                      -36.624348718726     OK (   0.03 sec) 
    Cd.inp                                                    -4755.162250522537     OK (   0.01 sec) 
    Ce.inp                                                    -7580.953295739565     OK (   0.08 sec) 
    Cf.inp                                                   -32945.088998310435     OK (   0.07 sec) 
    C.inp                                                       -37.800453482379     OK (   0.11 sec) 
    Cl.inp                                                      -12.014421996940     OK (   0.03 sec) 
    Cm.inp                                                   -32145.587504854862     OK (   0.04 sec) 
    Co.inp                                                    -1380.064008932947     OK (   0.08 sec) 
    Cr.inp                                                    -1048.280115347588     OK (   0.09 sec) 
    Cs.inp                                                    -7783.852858866923     OK (   0.14 sec) 
    Cu.inp                                                    -1660.947580362262     OK (   0.15 sec) 
    Dy.inp                                                   -12424.359254432296     OK (   0.11 sec) 
    Er.inp                                                   -13365.376348109572     OK (   0.10 sec) 
    Es.inp                                                   -28975.418149043009     OK (   0.01 sec) 
    Eu.inp                                                   -11038.900942216127     OK (   0.12 sec) 
    Fe.inp                                                    -1269.185907354047     OK (   0.03 sec) 
    F.inp                                                       -24.155930244393     OK (   0.02 sec) 
    Fm.inp                                                   -31274.345815344746     OK (   0.09 sec) 
    Fr.inp                                                   -24256.533496930097     OK (   0.11 sec) 
    Ga.inp                                                     -141.305136524844     OK (   0.04 sec) 
    Gd.inp                                                   -10382.687670791549     OK (   0.08 sec) 
    Ge.inp                                                    -2076.605271023545     OK (   0.22 sec) 
    He.inp                                                       -2.855160426154     OK (   0.01 sec) 
    Hf.inp                                                   -14315.157855084744     OK (   0.06 sec) 
    Hg.inp                                                   -18489.969415112238     OK (   0.20 sec) 
    H.inp                                                        -0.457648648451     OK (   0.01 sec) 
    Ho.inp                                                   -12061.463640656404     OK (   0.12 sec) 
    I.inp                                                     -6277.337937891356     OK (   0.01 sec) 
    In.inp                                                    -5742.002592064521     OK (   0.14 sec) 
    Ir.inp                                                   -16809.392853649300     OK (   0.16 sec) 
    K.inp                                                      -599.894767798058     OK (   0.01 sec) 
    Kr.inp                                                    -1202.238539503371     OK (   0.03 sec) 
    La.inp                                                    -8907.178393448021     OK (   0.05 sec) 
    Li.inp                                                       -7.448964316275     OK (   0.01 sec) 
    Lr.inp                                                   -33560.761446558754     OK (   0.07 sec) 
    Lu.inp                                                   -13847.754838319997     OK (   0.06 sec) 
    Md.inp                                                   -32034.920390459236     OK (   0.07 sec) 
    Mg.inp                                                     -199.838235999808     OK (   0.01 sec) 
    Mn.inp                                                    -1148.426745992361     OK (   0.09 sec) 
    Mo.inp                                                       -7.280764062212     OK (   0.03 sec) 
    Na.inp                                                     -162.164361900051     OK (   0.24 sec) 
    Nb.inp                                                    -3788.706944734595     OK (   0.09 sec) 
    Nd.inp                                                    -9285.360557295484     OK (   0.22 sec) 
    Ne.inp                                                     -128.741292431383     OK (   0.20 sec) 
    Ni.inp                                                    -1507.584369129007     OK (   0.17 sec) 
    N.inp                                                       -54.324392743876     OK (   0.05 sec) 
    No.inp                                                   -32781.062987846984     OK (   0.07 sec) 
    Np.inp                                                   -26324.227023421936     OK (   0.05 sec) 
    O.inp                                                       -74.916452218172     OK (   0.05 sec) 
    Os.inp                                                   -16293.593739778877     OK (   0.09 sec) 
    Pa.inp                                                   -25009.637645804356     OK (   0.08 sec) 
    Pb.inp                                                   -19523.620036653560     OK (   0.16 sec) 
    Pd.inp                                                    -4937.941493761919     OK (   0.18 sec) 
    P.inp                                                      -341.025422074613     OK (   0.31 sec) 
    Pm.inp                                                    -9651.249736044903     OK (   0.11 sec) 
    Po.inp                                                   -20670.502303047513     OK (   0.10 sec) 
    Pr.inp                                                    -8895.969300207924     OK (   0.07 sec) 
    Pt.inp                                                   -16995.855824396443     OK (   0.07 sec) 
    Pu.inp                                                   -27028.459891878905     OK (   0.18 sec) 
    Ra.inp                                                   -14723.104398983742     OK (   0.05 sec) 
    Rb.inp                                                    -2936.319637163679     OK (   0.24 sec) 
    Re.inp                                                   -15779.783125021489     OK (   0.08 sec) 
    Rh.inp                                                    -4682.991529519683     OK (   0.04 sec) 
    Rn.inp                                                   -21819.776384259392     OK (   0.23 sec) 
    Ru.inp                                                    -4438.882360361497     OK (   0.10 sec) 
    Sb.inp                                                    -6310.230407621434     OK (   0.09 sec) 
    Sc.inp                                                     -758.665287388329     OK (   0.08 sec) 
    Se.inp                                                    -2401.120959563855     OK (   0.13 sec) 
    Si.inp                                                     -289.360567005379     OK (   0.11 sec) 
    S.inp                                                      -398.093297681922     OK (   0.11 sec) 
    Sm.inp                                                   -10038.122558654828     OK (   0.17 sec) 
    Sn.inp                                                    -6019.814831869662     OK (   0.11 sec) 
    Sr.inp                                                    -3129.388218546489     OK (   0.09 sec) 
    Ta.inp                                                   -14795.474901677397     OK (   0.11 sec) 
    Tb.inp                                                   -11229.649115708389     OK (   0.07 sec) 
    Tc.inp                                                    -4206.714144398893     OK (   0.06 sec) 
    Te.inp                                                    -6614.277191170428     OK (   0.14 sec) 
    Th.inp                                                   -24362.665311389977     OK (   0.16 sec) 
    Ti.inp                                                     -849.069869775763     OK (   0.12 sec) 
    Tl.inp                                                   -18964.980392422756     OK (   0.07 sec) 
    Tm.inp                                                   -12943.673231341218     OK (   0.17 sec) 
    U.inp                                                    -25598.130377186055     OK (   0.30 sec) 
    V.inp                                                      -941.660675122608     OK (   0.04 sec) 
    W.inp                                                    -15283.018032218450     OK (   0.10 sec) 
    Xe.inp                                                    -5307.534782330832     OK (   0.07 sec) 
    Yb.inp                                                   -13395.794054369211     OK (   0.07 sec) 
    Y.inp                                                     -3333.557345854188     OK (   0.05 sec) 
    Zn.inp                                                    -1699.535304184785     OK (   0.03 sec) 
    Zr.inp                                                    -3536.662607697582     OK (   0.09 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/ATOM/regtest-1 (90 of 269) done in 107.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gw-ic-model (91 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gw-ic-model
    IC_no_wf_update.inp                                                     2.36     OK (   1.30 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gw-ic-model (91 of 269) done in 4.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-almo-md (92 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-almo-md
    almo-md-full-scf.inp                                    -136.705845207359914     OK (   2.84 sec) 
    almo-md-full-x-then-scf.inp                             -136.986095054991807     OK (   4.50 sec) 
    almo-md-no-aspc.inp                                     -136.473484272129781     OK (   1.57 sec) 
    xalmo-scf-md.inp                                        -136.705599283542341     OK (   2.94 sec) 
    almo-md.inp                                             -136.622582484212444     OK (   1.75 sec) 
    almo-md-wannier.inp                                     -136.473478973446674     OK (   1.27 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-almo-md (92 of 269) done in 21.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-pao-1 (93 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-pao-1
    H2_ref.inp                                                -1.160920966916434     OK (   0.24 sec) 
    H2_pao_exp.inp                                            -1.160920889695208     OK (   4.84 sec) 
    H2_pao_fock.inp                                           -1.160920879047980     OK (   4.46 sec) 
    H2_pao_rotinv.inp                                         -1.160920882476008     OK (   1.10 sec) 
    H2_pao_gth.inp                                            -1.160920853946573     OK (   2.75 sec) 
    H2_pao_MD.inp                                            -0.116085622093E+01     OK (   1.52 sec) 
    H2_pao_exp_checkgrad.inp                                                   -     OK (   0.64 sec) 
    H2_pao_fock_checkgrad.inp                                                  -     OK (   1.32 sec) 
    H2_pao_rotinv_checkgrad.inp                                                -     OK (   0.81 sec) 
    H2_pao_gth_checkgrad.inp                                                   -     OK (   2.75 sec) 
    H2_pao_fock_checkforces.inp                                                -     OK (   0.93 sec) 
    H2_pao_rotinv_checkforces.inp                                              -     OK (   0.90 sec) 
    H2O_hybrid_ML.inp                                        -17.187378917506944     OK (   0.47 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-pao-1 (93 of 269) done in 37.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ri-mp2 (94 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ri-mp2
    RI_MP2_H2O.inp                                           -17.182557666877450     OK (   1.66 sec) 
    RI_MP2_H2O_MME.inp                                       -17.054236987683783     OK (   0.58 sec) 
    RI_MP2_H2O_NONORTHO_MME.inp                              -17.056851399834581     OK (   1.82 sec) 
    RI_MP2_CH3.inp                                            -7.284101370683139     OK (   1.10 sec) 
    opt_basis_O_ext_init.inp                                   -0.09704622648255     OK (   1.66 sec) 
    opt_basis_O_auto_gen.inp                                   -0.09700204738280     OK (   2.00 sec) 
    opt_basis_O_num_func.inp                                   -0.09706558035481     OK (   1.63 sec) 
    RI_MP2_CH3_auto.inp                                       -7.283986189880403     OK (   1.08 sec) 
    RI_MP2_H2O_svd.inp                                       -17.049450979835910     OK (   0.90 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ri-mp2 (94 of 269) done in 22.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-almo-2 (95 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-almo-2
    almo-fullx.inp                                          -137.653869649567525     OK (   0.99 sec) 
    almo-no-deloc.inp                                       -137.557304847844193     OK (   0.84 sec) 
    s-almo-no-deloc.inp                                     -376.100830281439244     OK (   1.90 sec) 
    s-almo-no-deloc-odd-ne.inp                              -115.255611360340126     OK (   2.23 sec) 
    FH-chain.inp                                             -98.108319996508413     OK (   1.03 sec) 
    ion-pair.inp                                            -115.006279639492448     OK (   7.88 sec) 
    LiF.inp                                                 -127.539319485670489     OK (   2.99 sec) 
    zero-electron-frag.inp                                   -98.728605260076307     OK (   1.76 sec) 
    matrix-iterate.inp                                      -127.379124535159946     OK (   3.65 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-almo-2 (95 of 269) done in 33.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-nonortho (96 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-nonortho
    graphite.inp                                             -0.195249325150E+02     OK (   0.39 sec) 
    graphite2.inp                                            -0.197272966931E+02     OK (   0.43 sec) 
    graphite3.inp                                            -0.195249325150E+02     OK (   0.39 sec) 
    graphite-stm.inp                                                           -         RUNTIME FAIL 
    graphite-lumo.inp                                                 -15.517030     OK (   0.82 sec) 
    graph_b111.inp                                             2.15956187930E+01     OK (   3.87 sec) 
    graph_b111_gapw.inp                                        1.70660769662E+01     OK (   4.82 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-nonortho (96 of 269) done in 419.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gapw-4 (97 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gapw-4
    CO.inp                                                   -111.98853660284695     OK (   0.27 sec) 
    CO_xastpxfh.inp                                           -92.34078808086105     OK (   0.72 sec) 
    CO_xastpxfh_locall.inp                                    -92.76703520815980     OK (   0.97 sec) 
    CO_xastpxfh_150Ry.inp                                     -92.84739365620358     OK (   1.02 sec) 
    CO_xastpxfh_pdos.inp                                     -101.31761044695726         RUNTIME FAIL 
    H2O_gpw.inp                                               -17.10774257570837     OK (   1.01 sec) 
    Ne-BP.inp                                                -128.04346037104077     OK (   0.91 sec) 
    H2O_gpw_full_gapw.inp                                     -17.10774257570837     OK (   1.02 sec) 
    H2O_Onopaw.inp                                            -17.10774257570837     OK (   1.01 sec) 
    H2O_allnopaw.inp                                          -16.14000416632420     OK (   4.24 sec) 
    H2O_Hnopaw_pp.inp                                         -14.67461500143461     OK (   0.17 sec) 
    H_hf_gapw_forcepaw.inp                                     -0.42427650604843     OK (   0.28 sec) 
    H_hf_gapw_nopaw.inp                                        -0.42419312869533     OK (   0.29 sec) 
    H_hf_gapw_nopaw_full.inp                                   -0.42419312869533     OK (   0.29 sec) 
    H2O_Onopaw_gop.inp                                        -17.10699808931150     OK (   0.87 sec) 
    Fe.inp                                                  -1169.32261586004165     OK (   0.23 sec) 
    H2O_constant_extpot_GAPW.inp                              -17.15693243216053     OK (   0.86 sec) 
    H2O_uniform_efield_GAPW.inp                               -17.15696477358612     OK (   1.13 sec) 
    O2_xas_beta_spin.inp                                      -20.79715367779682     OK (   1.73 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gapw-4 (97 of 269) done in 436.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QMMM/SE/regtest (98 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QMMM/SE/regtest
    water_3.inp                                              -0.127773471727E+02     OK (   0.24 sec) 
    mol.inp                                                  -0.713831957463E+02     OK (   4.98 sec) 
    h2_dbg_0.inp                                             -0.752127006152E-02     OK (   0.09 sec) 
    h2_dbg_1.inp                                              0.744910443617E-01     OK (   0.09 sec) 
    h2_dbg_-2_2.inp                                          -316.51427641772011     OK (   0.02 sec) 
    h2_dbg_-2.inp                                             -14.74473538369448     OK (   0.03 sec) 
    water_3_fdbg.inp                                         -348.94150458005100     OK (   0.57 sec) 
    water_3_fdbg_inv.inp                                     -352.12828908277049     OK (   0.63 sec) 
    water_3_full.inp                                              -12.8029973613         RUNTIME FAIL 
    water_3_full_num.inp                                          -12.8029973613         RUNTIME FAIL 
    water_3_NOwalls.inp                                      -0.127907027267E+02     OK (   1.70 sec) 
    water_3_walls.inp                                        -0.127764135533E+02     OK (   1.71 sec) 
    water_3_walls_q.inp                                      -0.127866977452E+02     OK (   1.70 sec) 
    zwitt.inp                                                -0.336338875788E+02     OK (   1.46 sec) 
    mol_CSVR_gen1.inp                                        -0.376904929147E+02     OK (   1.84 sec) 
    mol_CSVR_gen2.inp                                        -0.376750907406E+02     OK (   1.83 sec) 
    mol_CSVR_gen3.inp                                        -0.377007451987E+02     OK (   1.83 sec) 
    mol_sph_cut.inp                                          -0.707096968263E+02     OK (   2.15 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QMMM/SE/regtest (98 of 269) done in 839.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-7-2 (99 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-7-2
    UO2-2x2x2-coord-scaled-2.inp                             -77.461096482420359     OK (   0.08 sec) 
    UO2-2x2x2-coord-scaled-3.inp                             -77.461096482424267     OK (   0.08 sec) 
    UO2-2x2x2-binary_restart-1.inp                           -77.451036391549152     OK (   0.13 sec) 
    UO2-2x2x2-binary_restart-2.inp                           -77.426819124310725     OK (   0.12 sec) 
    UO2-2x2x2-binary_restart-3.inp                           -77.401272663672330     OK (   0.14 sec) 
    UO2-2x2x2-binary_restart-4.inp                           -77.384190547741866     OK (   0.14 sec) 
    UO2-2x2x2-binary_restart-cs-1.inp                       -118.496049328333271     OK (   0.17 sec) 
    UO2-2x2x2-binary_restart-cs-2.inp                       -118.466826928839794     OK (   0.17 sec) 
    UO2-2x2x2-binary_restart-cs-3.inp                       -118.436664461699507     OK (   0.19 sec) 
    UO2-2x2x2-binary_restart-cs-4.inp                       -118.419916184935062     OK (   0.18 sec) 
    UO2-2x2x2-binary_restart-scaled-1.inp                    -77.451036422535836     OK (   0.13 sec) 
    UO2-2x2x2-binary_restart-scaled-2.inp                    -77.426818554410190     OK (   0.13 sec) 
    UO2-2x2x2-binary_restart-scaled-3.inp                    -77.401271299843870     OK (   0.14 sec) 
    UO2-2x2x2-binary_restart-scaled-4.inp                    -77.384189078997906     OK (   0.14 sec) 
    UO2-2x2x2-binary_restart-cs-scaled-1.inp                -118.496049653055707     OK (   0.17 sec) 
    UO2-2x2x2-binary_restart-cs-scaled-2.inp                -118.466826735735594     OK (   0.17 sec) 
    UO2-2x2x2-binary_restart-cs-scaled-3.inp                -118.436663515106119     OK (   0.19 sec) 
    UO2-2x2x2-binary_restart-cs-scaled-4.inp                -118.419914424522602     OK (   0.19 sec) 
    UO2-switch2binary_restart-1.inp                          -77.426302152734991     OK (   0.17 sec) 
    UO2-switch2binary_restart-2.inp                          -77.379440574248022     OK (   0.17 sec) 
    UO2-switch2binary_restart-3.inp                          -77.372160495540044     OK (   0.17 sec) 
    UO2-2x2x2-binary_restart-cs-5.inp                       -118.421184081165109     OK (   0.20 sec) 
    UO2-2x2x2-binary_restart-cs-6.inp                       -118.437600884522794     OK (   0.17 sec) 
    UO2-2x2x2-binary_restart-cs-7.inp                       -118.436969933674447     OK (   0.25 sec) 
    UO2-2x2x2-binary_restart-cs-8.inp                       -118.440297880713672     OK (   0.28 sec) 
    UO2-2x2x2-non-harm-cs.inp                               -118.471207246616871     OK (   0.42 sec) 
    UO2-2x2x2-genpot_units.inp                               -77.461096471995660         RUNTIME FAIL 
    UO2-2x2x2-binary_restart-npt-nve-1.inp                   -77.447361627232866     OK (   0.13 sec) 
    UO2-2x2x2-binary_restart-npt-nve-2.inp                   -77.423550550309457     OK (   0.16 sec) 
    UO2-2x2x2-binary_restart-npt-nve-cs-1.inp               -118.496676418722132     OK (   0.18 sec) 
    UO2-2x2x2-binary_restart-npt-nve-cs-2.inp               -118.468200950219824     OK (   0.23 sec) 
    UO2-2x2x2-binary_restart-nve-npt-1.inp                   -77.451043466455403     OK (   0.12 sec) 
    UO2-2x2x2-binary_restart-nve-npt-2.inp                   -77.422933585101376     OK (   0.17 sec) 
    UO2-2x2x2-binary_restart-nve-npt-cs-1.inp               -118.508379553618198     OK (   0.17 sec) 
    UO2-2x2x2-binary_restart-nve-npt-cs-2.inp               -118.506726020459922     OK (   0.24 sec) 
    UO2-2x2x2-cascade-1.inp                                  -77.223324647991618     OK (   0.79 sec) 
    UO2-2x2x2-nocs2cs-nve-1.inp                              -77.451043466455403     OK (   0.12 sec) 
    UO2-2x2x2-nocs2cs-nve-2.inp                             -118.461799043114667     OK (   0.17 sec) 
    UO2-2x2x2-nocs2cs-nve-3.inp                              -77.400354384089724     OK (   0.12 sec) 
    UO2-2x2x2-nocs2cs-nvt-1.inp                              -77.451036391549152     OK (   0.13 sec) 
    UO2-2x2x2-nocs2cs-nvt-2.inp                             -118.463066793266279     OK (   0.17 sec) 
    UO2-2x2x2-nocs2cs-nvt-3.inp                              -77.402157165972909     OK (   0.13 sec) 
    UO2-2x2x2-nocs2cs-npt-1.inp                              -77.447361627232866     OK (   0.13 sec) 
    UO2-2x2x2-nocs2cs-npt-2.inp                             -118.468476040377197     OK (   0.17 sec) 
    UO2-2x2x2-nocs2cs-npt-3.inp                              -77.400614122543672     OK (   0.13 sec) 
    UO2-2x2x2-nocs2cs-nvt2nve-1.inp                          -77.451036391549152     OK (   0.13 sec) 
    UO2-2x2x2-nocs2cs-nvt2nve-2.inp                         -118.463067373915521     OK (   0.17 sec) 
    UO2-2x2x2-nocs2cs-nvt2nve-3.inp                          -77.402162598499217     OK (   0.13 sec) 
    UO2-2x2x2-geo_opt-bfgs.inp                               -77.448247565569702         RUNTIME FAIL 
    UO2-2x2x2-geo_opt-cg.inp                                 -77.448416774067994     OK (   0.09 sec) 
    UO2-2x2x2-geo_opt-lbfgs.inp                              -77.448416774070992     OK (   0.09 sec) 
    UO2-2x2x2-cs-geo_opt-bfgs.inp                           -118.522193146703216         RUNTIME FAIL 
    UO2-2x2x2-cs-geo_opt-cg.inp                             -118.530158827851437     OK (   0.08 sec) 
    UO2-2x2x2-cs-geo_opt-lbfgs.inp                          -118.530158827855161     OK (   0.09 sec) 
    UO2-4x4x4-fixd.inp                                      -619.588154772259486     OK (   0.21 sec) 
    UO2-4x4x4-cs-fixd.inp                                               0.008410     OK (   0.40 sec) 
    UO2-4x4x4-cs-fixd-restart.inp                                       0.017655     OK (   0.41 sec) 
    UO2-4x4x4-cs-fixd-nvt.inp                                           0.041076     OK (   0.60 sec) 
    UO2-4x4x4-cs-fixd-npt.inp                                           0.045987     OK (   0.35 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-7-2 (99 of 269) done in 1268.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-nmr-uks-1 (100 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-nmr-uks-1
    O2-UKS-NMR-1.inp                                                0.680797E+03     OK (   2.16 sec) 
    O2-UKS-NMR-2.inp                                                0.682052E+03     OK (   2.20 sec) 
    O2-UKS-NMR-3.inp                                                0.681169E+03     OK (   1.94 sec) 
    O2-UKS-NMR-4.inp                                                0.714576E+03     OK (   0.80 sec) 
    O2-UKS-NMR-5.inp                                                0.682052E+03     OK (   2.20 sec) 
    O2-UKS-NMR-6.inp                                                0.682052E+03     OK (   2.18 sec) 
    O2-UKS-NMR-7.inp                                                0.681105E+03     OK (   2.17 sec) 
    O2-UKS-NMR-8.inp                                                0.682052E+03     OK (   2.20 sec) 
    O2-UKS-NMR-9.inp                                                0.681169E+03     OK (   1.94 sec) 
    O2-UKS-NMR-10.inp                                               0.681105E+03     OK (   2.16 sec) 
    O2-UKS-NMR-11.inp                                               0.682052E+03     OK (   2.19 sec) 
    O2-UKS-NMR-12.inp                                               0.681432E+03     OK (   2.18 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-nmr-uks-1 (100 of 269) done in 37.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-hfx-periodic (101 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-hfx-periodic
    H2O-trunc-2.inp                                           -75.99943504501111     OK (   0.73 sec) 
    H2O-trunc-auto.inp                                        -75.99943504501111     OK (   0.74 sec) 
    H2O-coul-0.inp                                            -76.02314790926962     OK (   0.54 sec) 
    H2O-trunc-auto-md.inp                                    -0.752385976687E+02     OK (   1.08 sec) 
    CH3-trunc-auto.inp                                        -39.13005531260319     OK (   0.89 sec) 
    CH3-trunc-1.inp                                           -39.36116309708603     OK (   1.18 sec) 
    CH3-trunc-auto-md.inp                                    -0.387264301791E+02     OK (   2.00 sec) 
    CH3-coul-0.inp                                            -39.39910229689110     OK (   1.03 sec) 
    h2o-respa.inp                                             -76.02310918726148     OK (   5.33 sec) 
    h2o-respa_restart.inp                                     -76.02267217092263     OK (   3.60 sec) 
    H2O-id-auto.inp                                           -88.00800458675081     OK (   0.54 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-hfx-periodic (101 of 269) done in 30.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-hybrid-4 (102 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-hybrid-4
    H2_PW_HFX.inp                                                  -0.7221763379     OK (   0.39 sec) 
    CH4-PBE0_TC.inp                                            -7.94392207394980     OK (   1.28 sec) 
    CH3-PBE0_TC.inp                                            -7.34351803811804     OK (   1.47 sec) 
    CH3-PBE0_TC_LRC.inp                                        -7.35848767039025     OK (   2.31 sec) 
    CH4-PBE0_TC_LRC.inp                                        -7.96099821193432     OK (   1.69 sec) 
    farming-1.inp                                                              -     OK (   2.63 sec) 
    Ne_hybrid-rcam-b3lyp_tc.inp                              -128.87196707867372     OK (   0.42 sec) 
    Ne-periodic-shortrange.inp                               -772.98184640121076     OK (   2.55 sec) 
    wB97X-V.inp                                                -1.11098988553847     OK (   0.72 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-hybrid-4 (102 of 269) done in 23.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gapw (103 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gapw
    H2O-gapw-gth.inp                                          -17.16034506414046     OK (   0.24 sec) 
    H2O-gapw-all.inp                                          -75.88129901177528     OK (   0.29 sec) 
    H2O-gapw-all_localize.inp                                       7.0288209649     OK (   0.13 sec) 
    H2O-gapw-all_localize_crazy.inp                                 7.0288209644     OK (   0.15 sec) 
    H2O-gapw-all_loc_list.inp                                       6.9876037449     OK (   0.13 sec) 
    H2O-gapwxc-gth.inp                                        -17.16421780562357     OK (   0.44 sec) 
    H2S-gapw.inp                                              -11.26886317831713     OK (   0.19 sec) 
    HF_gapw_all_LB.inp                                        -98.78814781393091     OK (   0.27 sec) 
    OF_gapw_all_lsd_LB.inp                                   -174.10093735008462     OK (   0.58 sec) 
    H-gapw-all.inp                                             -0.49303180665610     OK (   0.14 sec) 
    He2-all.inp                                                -5.00398521082516     OK (   0.22 sec) 
    He2-all-md.inp                                             -5.02915069972218     OK (   0.94 sec) 
    H2O-gapw-gth-pvh.inp                                      -17.16034506414046     OK (   0.24 sec) 
    H2O-gapw-all_noortho.inp                                  -75.88145710711733     OK (   0.53 sec) 
    H2O-gapw-all_localize_noortho.inp                               7.0317611596     OK (   0.19 sec) 
    H2O-gapw-all_localize_crazy_noortho.inp                         7.0317611684     OK (   0.21 sec) 
    Be_GAPW.inp                                               -14.78558413889502     OK (   0.18 sec) 
    Na_atom.inp                                              -154.80563563672294     OK (   1.41 sec) 
    h2o_dist.inp                                              -17.10541211310302     OK (   0.55 sec) 
    H2S-gapw-gop.inp                                          -11.25667348799380     OK (   0.47 sec) 
    H2S-gapw-ot.inp                                           -11.03318649928835     OK (   0.21 sec) 
    H2S-gapw-gop-ot.inp                                       -11.25777225805280     OK (   0.55 sec) 
    xrd.inp                                                                    -     OK (   0.37 sec) 
    HF_gapw_TPSS.inp                                         -100.48684877584040     OK (  10.17 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gapw (103 of 269) done in 43.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-nmr-6 (104 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-nmr-6
    ch4-gapw-1.inp                                                  0.332896E+03     OK (   0.91 sec) 
    ch4-gapw-2.inp                                                  0.333015E+03     OK (   0.42 sec) 
    ch4-gapw-3.inp                                                  0.333051E+03     OK (   0.94 sec) 
    ch4-gapw-4.inp                                                  0.333493E+03     OK (   0.84 sec) 
    ch4-gapw-5.inp                                                  0.290901E+03     OK (   0.55 sec) 
    no-gapw-1.inp                                                   0.239569E+04     OK (   2.24 sec) 
    no-gapw-2.inp                                                   0.134947E+05     OK (   0.81 sec) 
    no-gapw-3.inp                                                   0.135134E+05     OK (   1.12 sec) 
    no-gapw-4.inp                                                   0.329638E+03     OK (   1.99 sec) 
    no-gapw-5.inp                                                   0.163672E+05     OK (   0.69 sec) 
    ch4-gapw-1-distributed.inp                                      0.332896E+03     OK (   0.91 sec) 
    ch4-gapw-1-replicated.inp                                       0.332896E+03     OK (   0.91 sec) 
    no-gapw-1-distributed.inp                                       0.243704E+04     OK (   2.26 sec) 
    no-gapw-1-replicated.inp                                        0.239576E+04     OK (   2.24 sec) 
    w2_qmmm-1.inp                                                   0.229378E+03     OK (   0.96 sec) 
    w2_qmmm-2.inp                                                   0.230050E+03     OK (   0.77 sec) 
    w2_qmmm-3.inp                                                   0.230131E+03     OK (   0.50 sec) 
    ch4-gapw-gpw-1.inp                                              0.163314E+03     OK (   0.30 sec) 
    no-gapw-gpw-1.inp                                               0.162572E+04     OK (   0.51 sec) 
    h2-gapw-1.inp                                                   0.236339E+02     OK (   0.20 sec) 
    ch3m-gapw-1.inp                                                 0.425006E+03     OK (   0.66 sec) 
    ch3p-gapw-1.inp                                                 0.692028E+03     OK (   0.67 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-nmr-6 (104 of 269) done in 44.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ot-1 (105 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ot-1
    H2O.inp                                                   -17.13993294347305     OK (   0.38 sec) 
    H2O-print.inp                                             -17.13993294347305     OK (   0.93 sec) 
    H2O-OT-1.inp                                              -17.13993288711862     OK (   0.48 sec) 
    H2O-OT-2.inp                                              -17.13993271169253     OK (   0.42 sec) 
    H2O-OT-3.inp                                              -17.14010565296124     OK (   1.26 sec) 
    H2O-OT-4.inp                                              -17.13983663796184     OK (   0.25 sec) 
    H2O-OT-5.inp                                              -17.14028120016575     OK (   0.15 sec) 
    H2O-OT-6.inp                                              -17.14023441038940     OK (   0.73 sec) 
    H2-1.inp                                                   -0.81434928939889     OK (   0.37 sec) 
    H2-2.inp                                                   -0.80551808334122     OK (   0.29 sec) 
    H2-3.inp                                                   -0.81893458480540     OK (   0.37 sec) 
    Ar-14.inp                                                 -20.95260103651542     OK (   0.09 sec) 
    Ar-15.inp                                                 -20.94915328744441     OK (   0.14 sec) 
    Ar-16.inp                                                 -20.95260103651542     OK (   0.09 sec) 
    Ar-17.inp                                                 -20.94915310647808     OK (   0.11 sec) 
    Ar-18.inp                                                 -20.95260103651542     OK (   0.09 sec) 
    Ar-19.inp                                                 -20.94915329488926     OK (   0.12 sec) 
    Ar-20.inp                                                 -20.95260103651542     OK (   0.09 sec) 
    Ar-21.inp                                                 -20.94915329581158     OK (   0.12 sec) 
    H2O-7.inp                                                 -16.61131960956055     OK (   0.12 sec) 
    H2O-8.inp                                                 -16.81098263922691     OK (   0.44 sec) 
    H2O-9.inp                                                 -16.81101028393628     OK (   0.28 sec) 
    H2O-10.inp                                                -16.81101154661031     OK (   0.32 sec) 
    H2O-OT-ASPC-1.inp                                         -17.13993294752104     OK (   0.75 sec) 
    H2O-OT-ASPC-2.inp                                         -17.13994191008364     OK (   0.57 sec) 
    H2O-OT-ASPC-3.inp                                         -17.13994199189047     OK (   0.79 sec) 
    H2O-OT-ASPC-4.inp                                         -17.13994198373828     OK (   0.76 sec) 
    H2O-OT-ASPC-5.inp                                         -17.13993068768173     OK (   0.43 sec) 
    H2O-OT-ASPC-6.inp                                         -17.13941008477993     OK (   0.38 sec) 
    H2O-bs_input.inp                                          -17.13993294347305     OK (   0.35 sec) 
    H2O-broyden-1.inp                                         -17.16150836032286     OK (   0.77 sec) 
    H2O-broyden-2.inp                                         -17.16049547946139     OK (   0.75 sec) 
    H2O-inverse_up.inp                                        -17.14017488222629     OK (   0.66 sec) 
    H2O-magnetic.inp                                                  0.00000000     OK (   0.28 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ot-1 (105 of 269) done in 49.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QMMM/QS/regtest-cdft (106 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QMMM/QS/regtest-cdft
    HeH-water-noconstraint.inp                                 -2.95332848940722     OK (   1.28 sec) 
    HeH-water-cdft-state-1.inp                                                 -     OK (   2.52 sec) 
    HeH-water-cdft-state-2.inp                                                 -     OK (   1.96 sec) 
    HeH-water-mixed-cdft-1.inp                                    0.318940758386     OK (   1.03 sec) 
    HeH-water-mixed-cdft-2.inp                                    0.318940758387     OK (   1.13 sec) 
    HeH-water-mixed-cdft-3.inp                                -2.564762047549741     OK (   2.76 sec) 
    HeH-water-mixed-cdft-4.inp                                -2.564762047630985     OK (   3.10 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QMMM/QS/regtest-cdft (106 of 269) done in 22.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/SE/regtest-2-2 (107 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/SE/regtest-2-2
    Pt-cis-2xpet3Cl2.inp                                    -3116.13495086019702         RUNTIME FAIL 
    ZrF2-PM6.inp                                             -986.05934590957906     OK (   0.32 sec) 
    Hg_cat.inp                                                -17.60873200000000     OK (   0.07 sec) 
    Hg_dicat.inp                                              679.86329923655944     OK (   0.02 sec) 
    Hg_dicat2.inp                                             679.86329923655944     OK (   0.02 sec) 
    Hg_dicat3.inp                                             679.86329923655944     OK (   0.02 sec) 
    Fe2.inp                                                  -841.18110698087855     OK (   0.09 sec) 
    FeC.inp                                                  -545.05816363206475     OK (   0.08 sec) 
    FeH_1cat.inp                                             -427.83088810217504     OK (   0.10 sec) 
    FeH_7cat.inp                                             -144.32569270051388     OK (   0.07 sec) 
    FeH_8cat.inp                                              -46.77363824958219     OK (   0.09 sec) 
    FeH_9cat.inp                                            11798.83943644446845     OK (   0.02 sec) 
    Pt-cis-2xpet3Cl2-si.inp                                 -3116.13495096838233         RUNTIME FAIL 
    Pt-cis-2xpet3Cl2-si-noc.inp                             -3116.13495086019702         RUNTIME FAIL 
    CH3Cl2.inp                                               -675.24590158166961     OK (   0.63 sec) 
    c2h5cl.inp                                               -567.95662868872898     OK (   5.15 sec) 
    sio2.inp                                                 -655.26147156432046     OK (   1.69 sec) 
    stp1.inp                                                -1789.84713338782194     OK (   0.08 sec) 
    stp2.inp                                                -1866.80999960500480     OK (   0.11 sec) 
    stp3.inp                                                -1830.57737362865737     OK (   0.10 sec) 
    stp4.inp                                                -1855.59205973407529     OK (   0.10 sec) 
    stp6.inp                                                -1789.84713338782194     OK (   0.09 sec) 
    scan_zn_1w_cp2k.inp                                      -282.31129947389280     OK (   0.92 sec) 
    zn_1w_debug.inp                                          -329.29454943681134     OK (   4.75 sec) 
    H2O-32.inp                                             -10178.11028409144637     OK (   0.66 sec) 
    O2-UKS-MNDO-relax_multip.inp                             -641.59778113983702     OK (   0.15 sec) 
    2h2o_disp1.inp                                           -649.05174548613354     OK (   0.07 sec) 
    2h2o_disp2.inp                                           -649.05174548613354     OK (   0.06 sec) 
    2h2o_disp3.inp                                           -649.14047694570854     OK (   0.15 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/SE/regtest-2-2 (107 of 269) done in 1243.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gapw-1 (108 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gapw-1
    CO.inp                                                   -110.24233125201518     OK (   0.15 sec) 
    CO_xastphh.inp                                           -100.25171072116697     OK (   0.31 sec) 
    CO_xastphh_r.inp                                          -90.51322995242352     OK (   0.56 sec) 
    CO_xastpfh.inp                                            -79.09997117400215     OK (   0.73 sec) 
    CH3SH_xastpfh_overlap.inp                                -430.51907936291428         RUNTIME FAIL 
    CH3SH_xastpfh_list.inp                                   -430.51907896877856         RUNTIME FAIL 
    c8_pmix_gapw_all.inp                                     -302.63376739633429     OK (   1.36 sec) 
    c8_pmix_gapw_all_xashh.inp                               -297.77088288796068     OK (   1.12 sec) 
    c8_broy_gapw_all.inp                                     -303.76231051465822     OK (   0.33 sec) 
    c8_broy_gapw_all_xashh.inp                               -296.95066303906123     OK (   2.68 sec) 
    CO_xastpfh_gsot.inp                                       -87.62937989431909         RUNTIME FAIL 
    CO_xastpflex.inp                                         -104.77564814878731     OK (   3.04 sec) 
    CO_xastpflex_c0.3l0.7.inp                                 -96.35055200544151     OK (   0.48 sec) 
    CO_xastpflex_c0.3.inp                                     -96.24333752598494     OK (   0.48 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gapw-1 (108 of 269) done in 1226.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ps-implicit-1-1 (109 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ps-implicit-1-1
    Ar_periodic.inp                                           -21.07466725413256     OK (   1.18 sec) 
    Ar_mixed_periodic_aa_planar.inp                           -21.07466726265902     OK (   1.38 sec) 
    Ar_mixed_cuboidal.inp                                     -21.07447022552329     OK (   2.84 sec) 
    Ar_mixed_cylindrical.inp                                  -21.07447169544876     OK (   2.71 sec) 
    Ar_neumann_x_periodic_yz.inp                              -21.07468629467316     OK (   0.37 sec) 
    Ar_neumann_z_periodic_xy.inp                              -21.07468629467315     OK (   0.37 sec) 
    Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp             -21.07438829550815     OK (   0.82 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ps-implicit-1-1 (109 of 269) done in 17.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-pao-4 (110 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-pao-4
    H2_dist_0.7_pao.inp                                       -1.162990066005872     OK (   2.55 sec) 
    H2_dist_0.9_pao.inp                                       -1.153696829899648     OK (   2.73 sec) 
    H2_dist_1.2_pao.inp                                       -1.105593015895884     OK (   2.21 sec) 
    H2_dist_0.9_GP.inp                                        -1.153605590904677     OK (   0.16 sec) 
    H2_dist_0.9_NN.inp                                        -1.153602373735061     OK (   0.70 sec) 
    H2_dist_0.9_LAZY.inp                                      -1.153510619360591     OK (   0.16 sec) 
    H2_GP_pot_checkforces.inp                                                  -     OK (   1.06 sec) 
    H2_GP_overlap_checkforces.inp                                              -     OK (   1.00 sec) 
    H2_GP_r12_checkforces.inp                                                  -     OK (   1.05 sec) 
    H2_LAZY_checkforces.inp                                                    -     OK (   1.05 sec) 
    H2_NN_r12_checkforces.inp                                                  -     OK (   1.53 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-pao-4 (110 of 269) done in 26.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-kind (111 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-kind
    ch2o_1.inp                                                -22.56644338703042     OK (   0.18 sec) 
    ch2o_2.inp                                                -22.56644338703042     OK (   0.18 sec) 
    ch2o_3.inp                                                -59.93603129436867     OK (   0.19 sec) 
    ch2o_4.inp                                                -59.93603129436867     OK (   0.17 sec) 
    ch2o_5.inp                                                -22.56644338703042     OK (   0.18 sec) 
    ch2o_6.inp                                                -59.93603129436867     OK (   0.19 sec) 
    ch2o_7.inp                                                -22.56644338703042     OK (   0.18 sec) 
    ch2o_8.inp                                                -22.56644338703042     OK (   0.17 sec) 
    ch2o_9.inp                                                -22.56644338703042     OK (   0.16 sec) 
    H2_upf.inp                                                 -1.13501864232995     OK (   2.02 sec) 
    H2O_upf.inp                                               -17.11483021888030     OK (   3.53 sec) 
    CH2O_upf.inp                                              -22.74202379295127     OK (   4.45 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-kind (111 of 269) done in 25.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-polar (112 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-polar
    h2o_LRraman.inp                                               0.006125121412     OK (   0.18 sec) 
    h2o_LRraman_loc.inp                                           0.009153812508     OK (   2.87 sec) 
    h2o_LRraman_noort.inp                                         0.023303680948     OK (   0.89 sec) 
    H2O_md_polar.inp                                              0.635637722131     OK (   5.85 sec) 
    xTB_LRraman.inp                                               0.804852847403     OK (   0.09 sec) 
    xTB_LRraman_loc.inp                                           0.804852847403     OK (   0.09 sec) 
    h2o_LRraman_LRI.inp                                           0.004262847319     OK (   0.77 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-polar (112 of 269) done in 18.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-5 (113 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-5
    JAC.inp                                                  -0.123353543684E+03     OK (   4.18 sec) 
    JAC_us.inp                                               -0.123302841454E+03     OK (   4.13 sec) 
    JAC_gen.inp                                              -0.125331681881E+03     OK (   4.37 sec) 
    arginine.inp                                              0.109450724370E+00     OK (   0.09 sec) 
    arginine0.inp                                             0.115267385339E+00     OK (   0.08 sec) 
    arginine_crossC.inp                                       0.115267385339E+00     OK (   0.08 sec) 
    water_reord.inp                                           0.183700943310E-02     OK (   0.23 sec) 
    phenobenz.inp                                             0.218738848257E+00     OK (   0.14 sec) 
    liquid.inp                                               -0.857747949868E+02     OK (   0.42 sec) 
    wat125.inp                                               -0.201482786158E+01     OK (   0.17 sec) 
    wat125_Tanneal.inp                                                125.766658     OK (   0.16 sec) 
    wat125_Tanneal_restart.inp                                        443.013117     OK (   0.15 sec) 
    argon_GENPOT.inp                                         -0.211229954170E+00     OK (   0.26 sec) 
    H2O-1-GENPOT.inp                                         -0.170754712778E-03     OK (   0.04 sec) 
    H2O-1-GENPOT-2.inp                                       -0.170754712778E-03     OK (   0.04 sec) 
    argon_GENPOT_fcc-ql.inp                                   0.737253314905E+00     OK (   0.14 sec) 
    H2OFe-5_75.inp                                           -0.464085736111E+01     OK (   0.27 sec) 
    acn-2.inp                                                                  -     OK (   0.18 sec) 
    H2OFe-5_75-2.inp                                                           -     OK (   0.10 sec) 
    I3.inp                                                    0.130398739829E+02     OK (   0.06 sec) 
    water_tip4p.inp                                          -0.111390529409E-01     OK (   0.41 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-5 (113 of 269) done in 36.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-nmr-1 (114 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-nmr-1
    H2O-NMR-1.inp                                                   0.605916E+02     OK (   0.87 sec) 
    H2O-NMR-1_rst.inp                                               0.605916E+02     OK (   0.64 sec) 
    H2O-NMR-2.inp                                                   0.605387E+02     OK (   0.99 sec) 
    H2O-NMR-3.inp                                                   0.604205E+02     OK (   0.83 sec) 
    H2O-NMR-4.inp                                                   0.751661E+02     OK (   0.56 sec) 
    H2O-NMR-5.inp                                                   0.605387E+02     OK (   0.98 sec) 
    H2O-NMR-6.inp                                                   0.605387E+02     OK (   0.97 sec) 
    H2O-NMR-7.inp                                                   0.605916E+02     OK (   0.85 sec) 
    H2O-NMR-8.inp                                                   0.605387E+02     OK (   0.98 sec) 
    H2O-NMR-9.inp                                                   0.604205E+02     OK (   0.83 sec) 
    H2O-NMR-10.inp                                                  0.605916E+02     OK (   0.85 sec) 
    H2O-NMR-11.inp                                                  0.605387E+02     OK (   0.98 sec) 
    H2O-NMR-12.inp                                                  0.606583E+02     OK (   0.87 sec) 
    H2O-NMR-1-postene.inp                                           0.605916E+02     OK (   0.87 sec) 
    H2O-NMR-1-postgeo.inp                                           0.641761E+02     OK (   3.33 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-nmr-1 (114 of 269) done in 32.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ot-2 (115 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ot-2
    N3-1.inp                                                  -29.59821176167798     OK (   0.11 sec) 
    N3-2.inp                                                  -29.65932125326099     OK (   0.49 sec) 
    N3-3.inp                                                  -29.49104040644542     OK (   0.53 sec) 
    N3-4.inp                                                  -29.21393266857519     OK (   0.54 sec) 
    N3-5.inp                                                  -29.50636857429893     OK (   0.96 sec) 
    N3-6.inp                                                  -29.47155900750762     OK (   0.54 sec) 
    N3-7.inp                                                  -29.34245996479917     OK (   0.61 sec) 
    N3-8.inp                                                  -27.49588880548849     OK (   0.40 sec) 
    N3-9.inp                                                  -29.51855285740066     OK (   0.39 sec) 
    N3-10.inp                                                 -29.76885496566643     OK (   0.29 sec) 
    H2O-sic-ad-1.inp                                          -16.09479367271415     OK (   0.15 sec) 
    H2O-sic-ad-2.inp                                          -16.19211475613392     OK (   0.20 sec) 
    H-1.inp                                                    -0.48747822927140     OK (   0.11 sec) 
    H-2.inp                                                    -0.48747588716604     OK (   0.09 sec) 
    H2O-1.inp                                                 -15.42239209735921     OK (   0.10 sec) 
    H2O.inp                                                   -17.16150637179379     OK (   0.40 sec) 
    H2O-dist-1.inp                                            -34.28553811389267     OK (   0.17 sec) 
    H2O-dist-2.inp                                            -34.28553811389267     OK (   0.17 sec) 
    H2O-dist-3.inp                                            -34.28553811389268     OK (   0.17 sec) 
    H2O-dist-4.inp                                            -34.28553811389267     OK (   0.17 sec) 
    H2O-dist-8.inp                                            -33.47012389900991     OK (   0.08 sec) 
    H2_trip.inp                                                -0.71619563505473     OK (   0.18 sec) 
    C-sic-1.inp                                                -5.25260234791279     OK (   0.41 sec) 
    C-sic-2.inp                                                -5.28420620593518     OK (   0.27 sec) 
    C_ot.inp                                                   -5.33746454516257     OK (   0.15 sec) 
    C_fermi.inp                                                -5.34109284627947     OK (   0.13 sec) 
    Al_fermi.inp                                               -8.17296838715154     OK (   0.60 sec) 
    H2O-plan-2.inp                                                             -     OK (   0.40 sec) 
    H2O-plan-3.inp                                                             -     OK (   0.40 sec) 
    H2O-broy.inp                                              -15.92280592863548     OK (   0.17 sec) 
    H2O-dist-17.inp                                           -33.47012389900991     OK (   0.08 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ot-2 (115 of 269) done in 40.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-almo-1 (116 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-almo-1
    almo-x.inp                                              -137.653122943851031     OK (   0.79 sec) 
    almo-guess.inp                                          -137.653042892989561     OK (   1.70 sec) 
    almo-scf.inp                                            -137.652214083398349     OK (   1.84 sec) 
    almo-d.inp                                               -85.963944792959310     OK (   3.13 sec) 
    almo-fullx.inp                                          -137.653899517159942     OK (   0.97 sec) 
    almo-fullx-then-scf.inp                                 -137.653043387279268     OK (   1.42 sec) 
    almo-then-wannier.inp                                   -137.653091045566327     OK (   1.04 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-almo-1 (116 of 269) done in 18.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-1-4 (117 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-1-4
    multipole_dip_qu.dbg_f.inp                                 0.045112539846754     OK (   0.19 sec) 
    multipole_dip_qu.dbg_f_real.inp                            0.045112873818484     OK (   0.68 sec) 
    multipole_dip_qu.dbg_f_rec.inp                            -2.068221929106187     OK (   0.40 sec) 
    multipole_dipole.dbg_f.inp                                -0.386352316921446     OK (   0.34 sec) 
    multipole_dipole.dbg_f_real.inp                           -0.386351982869726 WRONG RESULT TEST 11 
    multipole_dipole.dbg_f_rec.inp                            -0.387546869345748     OK (   0.65 sec) 
    multipole_quadrupole.dbg_f.inp                            -0.964925621204285     OK (   0.38 sec) 
    multipole_quadrupole.dbg_f_real.inp                       -0.964925621217139     OK (   0.65 sec) 
    multipole_quadrupole.dbg_f_rec.inp                        -1.026475285621643     OK (   0.72 sec) 
    deca_ala_avg2.inp                                        -0.104640393141E+01     OK (   0.13 sec) 
    deca_ala_noavg.inp                                       -0.103615090453E+01     OK (   0.08 sec) 
    multipole_ch_dip.dbg_st.inp                                   0.000000013965     OK (   0.47 sec) 
    multipole_ch_dip_qu.dbg_st.inp                                0.000000036269     OK (   0.24 sec) 
    multipole_ch_qu.dbg_st.inp                                    0.000000051377     OK (   0.23 sec) 
    multipole_charge.dbg_st.inp                                   0.000000001737     OK (   0.07 sec) 
    multipole_dip_qu.dbg_st.inp                                   0.000000032602     OK (   0.24 sec) 
    multipole_dipole.dbg_st.inp                                   0.000000010654     OK (   0.46 sec) 
    multipole_quadrupole.dbg_st.inp                               0.000000057910     OK (   0.50 sec) 
    water_charge_no_array.inp                                -0.396436748361E-03     OK (   0.41 sec) 
    water_charge_array.inp                                   -0.396436748361E-03     OK (   0.40 sec) 
    water_charge_no_array_ewald.inp                          -0.396497432807E-03     OK (   0.29 sec) 
    water_charge_array_ewald.inp                             -0.396497432807E-03     OK (   0.30 sec) 
    water_charge_no_array_pme.inp                            -0.396436685102E-03     OK (   0.45 sec) 
    water_charge_array_pme.inp                               -0.396436685102E-03     OK (   0.43 sec) 
    argon_atprop.inp                                         -0.211229963864E+00     OK (   0.35 sec) 
    water_atprop_spme.inp                                     0.374760458659E-02     OK (   0.59 sec) 
    water_atprop_pme.inp                                      0.375555760821E-02     OK (   0.95 sec) 
    water_atprop_ewald.inp                                    0.375664704477E-02     OK (   0.34 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-1-4 (117 of 269) done in 39.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/SE/regtest-3-4 (118 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/SE/regtest-3-4
    SiO2_lr_quad.inp                                         -80.527386668863073     OK (   1.67 sec) 
    Al2O3.inp                                               -202.455703790497182     OK (   0.59 sec) 
    gly_noangvel.inp                                         -0.496541901720E+02     OK (   1.48 sec) 
    Co_complex.inp                                          -134.129933981872455     OK (   0.38 sec) 
    N3_rp_md.inp                                            -270.165560049582268     OK (   2.63 sec) 
    N3_dp_md.inp                                            -270.165693708849403     OK (   2.63 sec) 
    N3_rp_dp_md.inp                                         -270.165612978416050     OK (   2.67 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/SE/regtest-3-4 (118 of 269) done in 20.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-mp2-3 (119 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-mp2-3
    H2O-03.inp                                               -17.156342200276409     OK (   1.28 sec) 
    CH3_GPW.inp                                               -7.299545357478570     OK (   2.09 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-mp2-3 (119 of 269) done in 6.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-sccs-2 (120 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-sccs-2
    H2O_sccs_otdiis_cd5.inp                                   -17.22654049702958     OK (   2.59 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-sccs-2 (120 of 269) done in 5.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-dm-ls-scf-3 (121 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-dm-ls-scf-3
    H2O-32-dftb-ls-7.inp                                     -65.156508767453687     OK (   0.15 sec) 
    H2O-32-dftb-ls-8.inp                                     -65.156509052448342     OK (   0.15 sec) 
    H2O-32-dftb-trs4-dyn.inp                                 -32.574186126112373     OK (   0.12 sec) 
    H2_curvy-1.inp                                           -27.808687287777047     OK (   0.44 sec) 
    H2_curvy-2.inp                                           -27.808687287777051     OK (   1.17 sec) 
    H2_curvy-3.inp                                           -27.808687287777047     OK (   0.46 sec) 
    H2O-chebyshev-01.inp                                     -32.574187281046811     OK (   0.48 sec) 
    H2O-ewindow-01.inp                                       -17.178459065026132     OK (   1.36 sec) 
    H2O-dft-ecube.inp                                        -51.496123149381432     OK (   1.22 sec) 
    H2O-dipole.inp                                                    0.48621123     OK (   0.81 sec) 
    H2O-restart-write.inp                                    -51.496123149381432     OK (   0.81 sec) 
    H2O-restart-read.inp                                     -51.496123418414143     OK (   0.38 sec) 
    H2O-restart-read-curvy.inp                               -51.496124073690837     OK (   0.51 sec) 
    H2O-curvy-prop.inp                                       -17.163926787927803     OK (   0.87 sec) 
    H2O-dftb-tc2-1.inp                                       -65.156509348969877     OK (   0.14 sec) 
    H2O-dftb-tc2-2.inp                                       -65.156509348964903     OK (   0.14 sec) 
    ch4_DIIS-TRS4.inp                                         -7.995026750654223     OK (   0.26 sec) 
    cho_DIIS-TRS4.inp                                        -22.137028020221514     OK (   0.40 sec) 
    C_TRS4.inp                                                -5.308657602859367     OK (  10.88 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-dm-ls-scf-3 (121 of 269) done in 40.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-hole-funct (122 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-hole-funct
    CH_BeckeRoussel_R_0.0.inp                                  -5.83598205931274     OK (   1.01 sec) 
    CH_BeckeRoussel_R_1.0.inp                                  -5.19566047832584     OK (   1.23 sec) 
    H2O_BeckeRoussel_R_0.0.inp                                -16.82229710762994     OK (   0.26 sec) 
    H2O_BeckeRoussel_R_1.0.inp                                -13.79372850057247     OK (   0.25 sec) 
    H2O_LDA_HOLE_T_C_LR_1.0.inp                               -13.38058290241284     OK (   0.11 sec) 
    CH_LDA_HOLE_T_C_LR_1.0.inp                                 -4.41421605730685     OK (   0.53 sec) 
    H2O_PBE_HOLE_T_C_LR_1.0.inp                               -13.36240854822981     OK (   0.23 sec) 
    CH_PBE_HOLE_T_C_LR_1.0.inp                                 -4.53250307835214     OK (   1.30 sec) 
    CH_GV09_1.0.inp                                            -4.43307760723459     OK (   2.07 sec) 
    H2O_GV09_1.0.inp                                          -13.36025091212544     OK (   2.34 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-hole-funct (122 of 269) done in 20.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/MC/regtest (123 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/MC/regtest
    MC_QS.inp                                                       -51.34794469     OK (   0.67 sec) 
    MC_QS_restart.inp                                               -51.34909000     OK (   0.83 sec) 
    GEMC_NpT_box1.inp                                                 0.49826574     OK (   0.75 sec) 
    GEMC_NVT_box1.inp                                                 0.49803069     OK (   0.70 sec) 
    GEMC_swap_box1.inp                                                0.55872200     OK (   1.22 sec) 
    canonical.inp                                                     0.55333815     OK (   0.05 sec) 
    canonical_bias.inp                                                0.38566238     OK (   0.15 sec) 
    virial.inp                                                      -.723498E+03     OK (   0.25 sec) 
    hmc.inp                                                          -2.49775342     OK (   3.50 sec) 
    MC_QS_cluster.inp                                        -123.50714373283517     OK (   6.60 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/MC/regtest (123 of 269) done in 26.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/SE/regtest-3-2 (124 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/SE/regtest-3-2
    H2_check.inp                                              -0.037115662799135     OK (   0.01 sec) 
    O2.inp                                                   -23.350344185743424     OK (   0.90 sec) 
    H2O-3.inp                                                -23.374149178307661     OK (   3.31 sec) 
    N3-rp_colvar.inp                                        -270.215634431173953     OK (   2.69 sec) 
    Periclase.inp                                            -44.998481897029478     OK (   1.19 sec) 
    Periclase_2.inp                                          -42.823082259611056     OK (   2.58 sec) 
    H2O-MNDO-KDSOd.inp                                       -351.37908064005416     OK (   1.19 sec) 
    LM-KSDO.inp                                             -5270.28168035834278         RUNTIME FAIL 
    LM-KSDO-D.inp                                           -5270.36517575250218         RUNTIME FAIL 
    SiO2.inp                                                -2190.75485597167426     OK (   2.48 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/SE/regtest-3-2 (124 of 269) done in 825.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-bs (125 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-bs
    cu2cl6_m1_std.inp                                        -183.77482833877900     OK (   1.98 sec) 
    cu2cl6_m3_std.inp                                        -169.43148332569731     OK (   1.99 sec) 
    cu2cl6_m1_clp6cud9.inp                                   -183.98920658858526     OK (   2.02 sec) 
    cu2cl6_m3_clp6cud9.inp                                   -183.76051965975478     OK (   1.99 sec) 
    o2.inp                                                    -31.67129696552991     OK (   2.35 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-bs (125 of 269) done in 16.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-dft-filtermat (126 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-dft-filtermat
    Si_bulk8.inp                                             -31.297821641247726     OK (   1.83 sec) 
    Si_bulk8-2.inp                                           -31.297821641247726     OK (   1.83 sec) 
    Si_bulk8-3.inp                                           -31.297821641250369     OK (   1.84 sec) 
    Si_bulk8-4.inp                                           -31.297821641250220     OK (   1.82 sec) 
    Si_bulk8-5.inp                                           -31.297821643903820     OK (   1.83 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-dft-filtermat (126 of 269) done in 15.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-nmr-4 (127 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-nmr-4
    he-gapw-1.inp                                                   0.100307E+03     OK (   0.31 sec) 
    h2o-gapw-1.inp                                                  0.458302E+03     OK (   0.96 sec) 
    ch4-gapw-1.inp                                                  0.332896E+03     OK (   0.91 sec) 
    o2-gapw-uks-1.inp                                               0.754447E+03     OK (   2.58 sec) 
    he-gapw-no-soft-1.inp                                           0.807283E-06     OK (   0.29 sec) 
    c2h2_list-1.inp                                                 0.287915E+03     OK (   1.22 sec) 
    no_list-1.inp                                                   0.105750E+04     OK (   2.25 sec) 
    h2o-no2-selected-states-1.inp                                   0.459072E+03     OK (   1.65 sec) 
    h2o-no2-selected-states-2.inp                                   0.312538E+03     OK (   2.55 sec) 
    w2_3-selected-states-1.inp                                      0.364087E+03     OK (   1.11 sec) 
    w2_3-selected-states-2.inp                                      0.169809E+04     OK (   0.50 sec) 
    ch4-gapw-restart-1.inp                                          0.332896E+03     OK (   0.90 sec) 
    o2-gapw-uks-restart-1.inp                                       0.754447E+03     OK (   2.59 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-nmr-4 (127 of 269) done in 32.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gpw-7 (128 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gpw-7
    si8_pmix_otdiag.inp                                       -30.94979216400358     OK (   0.94 sec) 
    si8_broy_kry.inp                                          -31.06534449823763     OK (   1.44 sec) 
    si8_broy_kry_r.inp                                        -31.06537126808365     OK (   3.01 sec) 
    H2O-meta-mindisp.inp                                     -0.171442928645E+02     OK (   1.16 sec) 
    H2O-meta-mindisp2.inp                                    -0.171500041401E+02     OK (   1.28 sec) 
    si8_broy_lsd.inp                                          -31.14863007679915     OK (   1.52 sec) 
    md-01.inp                                                -0.116386167908E+01     OK (   1.35 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gpw-7 (128 of 269) done in 18.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-pol (129 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-pol
    H2O-dimer-dangchang.inp                                  -0.707149464407E-02     OK (   0.03 sec) 
    H2OandI-dangchang.inp                                    -0.264972264736E+01     OK (   2.68 sec) 
    deca_cg.inp                                               -0.710872118265617     OK (   0.07 sec) 
    deca_sc.inp                                               -0.252779471272460     OK (   0.10 sec) 
    ethanol_cg.inp                                            -0.092377428773621     OK (   0.01 sec) 
    ethanol_sc.inp                                            -0.092377428770884     OK (   0.02 sec) 
    nacl_cg.inp                                             -160.303854183954826     OK (   0.32 sec) 
    nacl_sc.inp                                             -160.303854183863336     OK (   0.57 sec) 
    quartz_cg.inp                                             0.110910625643E+02     OK (   6.08 sec) 
    quartz_sc.inp                                             0.110910625668E+02     OK (   5.95 sec) 
    flibe.inp                                                -0.117512040363E+01     OK (   0.06 sec) 
    fli_small1.inp                                             1.310083443876858     OK (   0.02 sec) 
    fli_small2.inp                                            -0.280532103030175     OK (   0.02 sec) 
    fli_small3.inp                                            -0.204261021617205     OK (   0.02 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-pol (129 of 269) done in 31.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-6 (130 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-6
    NaCl_fe.inp                                               0.127003379061E+01     OK (   0.35 sec) 
    water_3_ddist.inp                                         0.124331490580E-01     OK (   0.24 sec) 
    JAC_distr.inp                                            -0.123353543684E+03     OK (   4.60 sec) 
    H2O-32_PME_distr.inp                                     -0.611544181350E+00     OK (   0.09 sec) 
    cf_genpot.inp                                            -0.437747928494E+00     OK (   0.04 sec) 
    Si_tersoff_rcut.inp                                      -0.441068723056E+01     OK (   0.23 sec) 
    Si_tersoff.inp                                           -0.441068723056E+01     OK (   0.13 sec) 
    Si_tersoff_2.inp                                         -0.168775130786E+01     OK (   1.00 sec) 
    Si_tersoff_3.inp                                         -0.759727944846E+01     OK (   0.17 sec) 
    C_tersoff.inp                                            -0.971545611681E+02     OK (   0.06 sec) 
    SiH_tersoff.inp                                          -0.343343965527E+01     OK (   0.02 sec) 
    ethene_colv1_g.inp                                        0.646562668092E-02     OK (   0.27 sec) 
    ethene_colv2_g.inp                                        0.176743868470E-01     OK (   0.27 sec) 
    nh3-meta-1_g.inp                                          0.110355972496E+00     OK (   0.24 sec) 
    water_3_ddist_g.inp                                       0.124331490580E-01     OK (   0.23 sec) 
    water_3_dist_g.inp                                       -0.146090953012E-03     OK (   0.23 sec) 
    water_3_dist_centers.inp                                  0.123695356882E-03     OK (   0.23 sec) 
    water_3_dist_centers2.inp                                 0.111776817045E-02     OK (   0.24 sec) 
    water_3_dist_centers3.inp                                 0.396688628991E-02     OK (   0.24 sec) 
    cubane_15.inp                                                   0.1148594421         RUNTIME FAIL 
    cubane_0.inp                                                    0.1148594421         RUNTIME FAIL 
    cf_genpot_debug.inp                                                        -     OK (   0.07 sec) 
    uo2_buckmorse_nve.inp                                    -0.507683890563E+02     OK (   0.40 sec) 
    water_3_dist_xyz.inp                                      0.367836190353E-03     OK (   0.24 sec) 
    argon_ext.inp                                             0.184419373617E-01     OK (   0.20 sec) 
    extern_pot-test-01.inp                                   -0.237349831229E+01     OK (   0.03 sec) 
    extern_pot-test-02.inp                                   -0.237349831229E+01     OK (   0.03 sec) 
    extern_pot-test-03.inp                                   -0.237349831229E+01     OK (   0.03 sec) 
    siepmann_sprik_top.inp                                   -0.138487875314E-01     OK (   0.10 sec) 
    siepmann_sprik_fcc.inp                                   -0.561022623398E-02     OK (   0.10 sec) 
    siepmann_sprik_OH.inp                                    -0.757395723666E-01     OK (   0.09 sec) 
    siepmann_sprik_H3O.inp                                   -0.559829150856E-01     OK (   0.09 sec) 
    siepmann_sprik_O.inp                                     -0.576203680700E-01     OK (   0.09 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-6 (130 of 269) done in 842.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ps-implicit-1-2 (131 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ps-implicit-1-2
    Ar_mixed_periodic_planar.inp                              -21.07466877797545     OK (   1.37 sec) 
    Ar_mixed_periodic_cuboidal.inp                            -21.07467013672462     OK (   1.51 sec) 
    Ar_mixed_periodic_cylindrical.inp                         -21.07466822209010     OK (   1.67 sec) 
    Ar_mixed_periodic_cylindrical_yaa_zaa.inp                 -21.07438626230254     OK (   0.34 sec) 
    Ar_neumann.inp                                            -21.07453252008567     OK (   2.72 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ps-implicit-1-2 (131 of 269) done in 13.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/SE/regtest-2-1 (132 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/SE/regtest-2-1
    H2O-MNDO.inp                                             -351.41062851273364     OK (   0.04 sec) 
    c2h4.inp                                                 -311.78373390456750     OK (   0.04 sec) 
    ch2o.inp                                                 -475.58698781898647     OK (   0.06 sec) 
    ch4.inp                                                  -180.05471494670982     OK (   0.04 sec) 
    ch4-restart.inp                                          -180.05471494670982     OK (   0.02 sec) 
    h2o.inp                                                  -348.56201315272006     OK (   0.12 sec) 
    h2o_lsd.inp                                              -348.56201315083570     OK (   0.18 sec) 
    h2op.inp                                                 -325.35457974557693     OK (   0.06 sec) 
    hcn.inp                                                  -346.49686119222838     OK (   0.04 sec) 
    hf.inp                                                   -499.98506659307861     OK (   0.13 sec) 
    nh4.inp                                                  -256.98965446201584     OK (   0.07 sec) 
    st.inp                                                  -2068.11139863560402         RUNTIME FAIL 
    ch4-ot.inp                                               -180.05385433112991     OK (   0.14 sec) 
    h2o_lsd-ot.inp                                           -348.56201309940155     OK (   2.47 sec) 
    O-ROKS.inp                                               -316.09951999999998     OK (   0.02 sec) 
    O2-ROKS.inp                                              -641.56947944509795     OK (   0.17 sec) 
    NO2-ROKS.inp                                             -746.41195758854053     OK (   0.15 sec) 
    hf_z.inp                                                 -499.28113628477752     OK (   0.15 sec) 
    h2o_meta.inp                                             -0.127588615393E+02     OK (   1.32 sec) 
    H2O-PDDG.inp                                             -327.87747718063758     OK (   0.04 sec) 
    b2h6_pm6.inp                                             -191.21163543956945         RUNTIME FAIL 
    ch2o_pm6.inp                                             -440.23051289700749     OK (   0.12 sec) 
    hcn_pm6.inp                                              -314.52868313880816     OK (   0.11 sec) 
    md.inp                                                                               RUNTIME FAIL 
    O2-ROKS-PM6.inp                                          -580.14588779285589     OK (   0.20 sec) 
    hcl.inp                                                  -279.22122951626682     OK (   1.44 sec) 
    hcl_ot.inp                                               -279.22471953338709     OK (   5.17 sec) 
    hcl_z.inp                                                -279.21403016786428     OK (   1.40 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/SE/regtest-2-1 (132 of 269) done in 1242.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-dft-vdw-corr-2 (133 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-dft-vdw-corr-2
    dftd3_t4.inp                                               -0.02290735609940     OK (   0.42 sec) 
    dftd3_t5.inp                                               -0.00012095226817     OK (   0.42 sec) 
    dftd3_t6.inp                                                  -84.2986351038     OK (   0.85 sec) 
    dftd3_t7.inp                                                  -84.2986244998     OK (   0.85 sec) 
    dftd3_t8.inp                                               -0.00115782786021     OK (   1.29 sec) 
    dftd3_t9.inp                                               -0.00115772641844     OK (   0.47 sec) 
    dftd3_t10.inp                                              -0.00117296325816     OK (   0.47 sec) 
    dftd3_t11.inp                                                 -84.2986400085     OK (   0.85 sec) 
    dftd3_t12.inp                                              -0.00117296325816     OK (   0.47 sec) 
    dftd3_t13.inp                                              -0.00045037056834     OK (   0.15 sec) 
    dftd3_t14.inp                                              -0.00022349123009     OK (   0.15 sec) 
    dftd3_t15.inp                                              -0.00022349123009     OK (   0.15 sec) 
    dftd3_t16.inp                                             -2.42360772710E-02     OK (   0.48 sec) 
    argon-vdW-DF1.inp                                         -85.04054534692071     OK (   0.32 sec) 
    argon-vdW-DF2.inp                                         -85.20254545254815     OK (   0.31 sec) 
    argon-vdW-DF-cx.inp                                       -84.54205188165719     OK (   0.30 sec) 
    argon-vdW-DF1-C09.inp                                     -84.50117957603224     OK (   0.30 sec) 
    argon-vdW-DF-optB88.inp                                   -84.83650261177330     OK (   0.54 sec) 
    argon-vdW-DF-optPBE.inp                                   -84.83934531955801     OK (   0.55 sec) 
    argon-vdW-DF2-b86r.inp                                    -84.62927314675831     OK (   0.31 sec) 
    argon-vdW-DF-cx0p.inp                                     -42.30332492815183     OK (   1.48 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-dft-vdw-corr-2 (133 of 269) done in 32.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-sparsity (134 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-sparsity
    Ar-ref-1.inp                                              -41.93881704587664     OK (   0.41 sec) 
    Ar-ref-2.inp                                              -42.09263109461517     OK (   0.45 sec) 
    Ar-ref-3.inp                                              -42.11488990470018     OK (   1.94 sec) 
    Ar-ref-4.inp                                              -42.28547136845752     OK (   2.45 sec) 
    Ar-ref-5.inp                                              -42.11488990470019     OK (   0.79 sec) 
    Ar-ref-6.inp                                              -42.28547136845754     OK (   0.93 sec) 
    Ar-ref-7.inp                                              -42.28547136845754     OK (   0.92 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-sparsity (134 of 269) done in 16.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-admm-2 (135 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-admm-2
    CH3-BP-CAUCHY_SUBSPACE.inp                                 -7.36936246287978     OK (   1.44 sec) 
    CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp                          -7.40082080371464     OK (   1.65 sec) 
    CH3-BP-CAUCHY.inp                                          -7.36936246287977     OK (   1.47 sec) 
    CH3-BP-CAUCHY_OT_OFF.inp                                   -7.40082080371464     OK (   1.67 sec) 
    CH4-BP-MO_DIAG.inp                                         -8.07859057522740     OK (   0.90 sec) 
    CH4-BP-MO_NO_DIAG.inp                                      -8.07859057522741     OK (   0.88 sec) 
    CH4-BP-NONE.inp                                            -8.07630758920423     OK (   0.89 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-admm-2 (135 of 269) done in 17.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-double-hybrid-2 (136 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-double-hybrid-2
    H2O_B2GPPLYP.inp                                         -76.279036985508753     OK (   1.38 sec) 
    H2O_DSD-BLYP.inp                                         -76.311305833143152     OK (   1.39 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-double-hybrid-2 (136 of 269) done in 6.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/SE/regtest (137 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/SE/regtest
    H2O-MNDO.inp                                             -351.41062851273364     OK (   0.03 sec) 
    c2h4.inp                                                 -311.78373390456750     OK (   0.04 sec) 
    ch2o.inp                                                 -475.58698781898772     OK (   0.06 sec) 
    ch4.inp                                                  -180.05471494670982     OK (   0.04 sec) 
    ch4-restart.inp                                          -180.05471494670982     OK (   0.02 sec) 
    h2o.inp                                                  -348.56201315272006     OK (   0.12 sec) 
    h2o_lsd.inp                                              -348.56201315083570     OK (   0.18 sec) 
    h2op.inp                                                 -325.35457974557693     OK (   0.06 sec) 
    hcn.inp                                                  -346.49686119222838     OK (   0.04 sec) 
    hf.inp                                                   -499.98506659307856     OK (   0.13 sec) 
    nh4.inp                                                  -256.98965446201584     OK (   0.07 sec) 
    st.inp                                                  -2068.11139863560402         RUNTIME FAIL 
    ch4-ot.inp                                               -180.05385433112991     OK (   0.14 sec) 
    h2o_lsd-ot.inp                                           -348.56201309940133     OK (   2.50 sec) 
    O-ROKS.inp                                               -316.09951999999998     OK (   0.02 sec) 
    O2-ROKS.inp                                              -641.56947944509909     OK (   0.17 sec) 
    NO2-ROKS.inp                                             -746.41195754911780     OK (   0.16 sec) 
    c2h4_rm1.inp                                             -306.76506723639000     OK (   0.04 sec) 
    h2op_2.inp                                               -329.25843416580409     OK (   0.45 sec) 
    h2po4.inp                                                                            RUNTIME FAIL 
    geom.inp                                                -5483.88639071408488         RUNTIME FAIL 
    b2h6_pm6.inp                                             -191.21163543956945         RUNTIME FAIL 
    ch2o_pm6.inp                                             -440.23051289700885     OK (   0.12 sec) 
    hcn_pm6.inp                                              -314.52868313880913     OK (   0.11 sec) 
    H2O-MNDOD.inp                                            -351.41062850631835     OK (   0.15 sec) 
    hcl.inp                                                  -277.98253318495540     OK (   0.04 sec) 
    brcl.inp                                                 -421.70439235431610     OK (   0.04 sec) 
    sih_x.inp                                                 -96.26092844300443     OK (   0.04 sec) 
    sih_y.inp                                                 -96.26092844300446     OK (   0.04 sec) 
    tio.inp                                                  -349.24954119989434     OK (   0.05 sec) 
    tio_noheader.inp                                         -349.24954119989434     OK (   0.05 sec) 
    H2O-MNDO-si.inp                                          -351.41062850810084     OK (   0.04 sec) 
    H2O-MNDO-si-nc.inp                                       -351.41062851273364     OK (   0.03 sec) 
    h2o_gks.inp                                              -312.50238362395925     OK (   0.04 sec) 
    h2o_gks_p.inp                                            -312.50255232278374     OK (   0.52 sec) 
    h2o_gks_e.inp                                            -312.28506268668485     OK (   0.35 sec) 
    ice-ewald-mol.inp                                       -2502.02061965270241     OK (   0.13 sec) 
    ice-ewald-nomol.inp                                     -2502.02061965270195     OK (   0.13 sec) 
    ice-ewald-r_cut.inp                                     -2502.01852258319104     OK (   0.12 sec) 
    dimer_atprop.inp                                         -697.08211512093158     OK (   0.52 sec) 
    h2o_vib.inp                                                      1922.908594     OK (   0.73 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/SE/regtest (137 of 269) done in 1647.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-dm-ls-scf-1 (138 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-dm-ls-scf-1
    H2-big-1.inp                                             -27.808422055041113     OK (   0.33 sec) 
    H2-big-2.inp                                             -27.808422055528251     OK (   0.31 sec) 
    H2-big-3.inp                                             -27.808586398678830     OK (   0.33 sec) 
    H2-big-4.inp                                             -27.808505168773845     OK (   0.32 sec) 
    H2-big-5.inp                                             -18.233645147453633     OK (   0.15 sec) 
    H2-big-6.inp                                             -18.233645147453633     OK (   0.13 sec) 
    H2-big-7.inp                                             -27.808422055041117     OK (   0.57 sec) 
    H2-big-8.inp                                             -27.808422055041113     OK (   0.55 sec) 
    H2-big-9.inp                                             -27.808395635731443     OK (   0.30 sec) 
    H2-big-10.inp                                            -27.861568711110042     OK (   1.29 sec) 
    H2-big-11.inp                                            -27.861589358044981     OK (   2.38 sec) 
    H2-big-12.inp                                            -27.808422055041113     OK (   0.33 sec) 
    H2O-32-se-ls-2.inp                                       -91.844809918068393     OK (   0.44 sec) 
    H2-big-nimages.inp                                       -27.808422055041117     OK (   0.34 sec) 
    H2O-32-dftb-ls-2.inp                                     -32.574187281046811     OK (   0.14 sec) 
    H2O-32-dftb-ls-2-2.inp                                   -32.566467816537354     OK (   0.45 sec) 
    H2O-32-dftb-ls-3.inp                                     -65.156508566365289     OK (   0.15 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-dm-ls-scf-1 (138 of 269) done in 25.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-admm-dm (139 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-admm-dm
    CH3-BP-McWeeny.inp                                         -7.36936245523582     OK (   1.82 sec) 
    CH3-BP-NONE_DM.inp                                         -7.36784986947974     OK (   1.43 sec) 
    CH3-BP-NONE_DM_OT_OFF.inp                                  -7.39804787149080     OK (   1.66 sec) 
    CH4-BP-NONE_DM.inp                                         -8.07630758920440     OK (   0.89 sec) 
    CH4-BP-NONE_DM_OT_OFF.inp                                  -8.07712135364825     OK (   0.98 sec) 
    2H2O-BLOCKED-NONE_DM.inp                                  -34.07703448825145     OK (   0.82 sec) 
    H2+-BLOCKED-NONE_DM.inp                                    -0.45795647554813     OK (   1.02 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-admm-dm (139 of 269) done in 17.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-md-extrap (140 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-md-extrap
    extrap-1.inp                                              -34.29743922021756     OK (   0.36 sec) 
    extrap-2.inp                                              -34.29743946996330     OK (   0.41 sec) 
    extrap-3.inp                                              -34.29743946992826     OK (   0.38 sec) 
    extrap-4.inp                                              -23.96820620700137     OK (   0.41 sec) 
    extrap-5.inp                                              -34.29743946992826     OK (   0.38 sec) 
    extrap-6.inp                                              -34.29743970376205     OK (   0.37 sec) 
    extrap-7.inp                                              -24.76638357918699     OK (   0.43 sec) 
    extrap-8.inp                                              -34.29743792263584     OK (   0.32 sec) 
    extrap-9.inp                                              -34.29743942804507     OK (   0.43 sec) 
    extrap-10.inp                                             -34.29743946992826     OK (   0.38 sec) 
    extrap-1-far.inp                                          -34.03789069166127     OK (   0.35 sec) 
    extrap-2-far.inp                                          -34.03789067208657     OK (   0.33 sec) 
    extrap-3-far.inp                                          -34.03789067213825     OK (   0.34 sec) 
    extrap-4-far.inp                                          -34.03789067210305     OK (   0.33 sec) 
    extrap-5-far.inp                                          -34.03789067213825     OK (   0.34 sec) 
    extrap-6-far.inp                                          -34.03789055570319     OK (   0.36 sec) 
    extrap-7-far.inp                                          -34.03789064672532     OK (   0.40 sec) 
    extrap-8-far.inp                                          -34.03789067213741     OK (   0.34 sec) 
    extrap-9-far.inp                                          -34.03789088339506     OK (   0.44 sec) 
    extrap-10-far.inp                                         -34.03789067213825     OK (   0.34 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-md-extrap (140 of 269) done in 28.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-double-hybrid-3 (141 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-double-hybrid-3
    H2O_B2PLYP_D3.inp                                        -76.294950523320566     OK (   1.38 sec) 
    CH3_B2PLYP_allelec.inp                                   -39.834792818663530     OK (   3.15 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-double-hybrid-3 (141 of 269) done in 7.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ps-implicit-2-3 (142 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ps-implicit-2-3
    H2O_mixed_periodic_cuboidal.inp                           -17.23631232134672     OK (   4.19 sec) 
    H2O_mixed_periodic_cylindrical.inp                        -17.32193400041630     OK (   2.17 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ps-implicit-2-3 (142 of 269) done in 9.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gpw-2-2 (143 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gpw-2-2
    H2O-meta_kinds.inp                                        -17.16166674842984     OK (   1.08 sec) 
    H2O-meta.inp                                              -17.16168353866057     OK (   1.09 sec) 
    H2O-meta_res0.inp                                         -17.16173774136891     OK (   0.48 sec) 
    H2O-meta_res1.inp                                         -17.16200759021129     OK (   0.29 sec) 
    H2O-meta_res2.inp                                         -17.16019189141384     OK (   0.70 sec) 
    H2O-meta_res3.inp                                         -17.16211383662708     OK (   0.69 sec) 
    H2O-tpss.inp                                              -34.47564039700950     OK (   0.50 sec) 
    H2O-tpss_new.inp                                          -34.47564039700950     OK (   0.47 sec) 
    farming.inp                                                                -     OK (   0.86 sec) 
    H2O-meta_coord.inp                                       -0.171568202245E+02     OK (   1.15 sec) 
    H2O-meta_coord_1.inp                                     -0.171612333222E+02     OK (   0.65 sec) 
    H2O-meta_coord_2.inp                                     -0.171568200698E+02     OK (   0.69 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gpw-2-2 (143 of 269) done in 21.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-epr-1 (144 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-epr-1
    NO2-EPR-1.inp                                                  -0.132418E-02     OK (   2.77 sec) 
    NO2-EPR-2.inp                                                  -0.173887E-02     OK (   3.92 sec) 
    NO2-EPR-3.inp                                                  -0.140365E-02     OK (   4.17 sec) 
    NO2-EPR-keys-1.inp                                             -0.135663E-02     OK (   2.67 sec) 
    H2Om.inp                                                  -75.90112324269241     OK (   1.59 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-epr-1 (144 of 269) done in 22.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-4 (145 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-4
    acn.inp                                                  -0.188181595734E+00     OK (   0.25 sec) 
    nh3-meta-1.inp                                            0.110355972496E+00     OK (   0.24 sec) 
    nh3-meta-ref.inp                                                           -     OK (   0.11 sec) 
    nh3-meta-ref2.inp                                                          -     OK (   0.04 sec) 
    nh3-meta-2.inp                                            0.103662033913E+00     OK (   0.24 sec) 
    ethene_colv0.inp                                          0.646389310857E-02     OK (   0.27 sec) 
    ethene_colv1.inp                                          0.646562668092E-02     OK (   0.27 sec) 
    ethene_colv1_npt.inp                                      0.171895688846E-02     OK (   0.28 sec) 
    ethene_colv2.inp                                          0.176743868470E-01     OK (   0.27 sec) 
    ethene_colv2_npt.inp                                      0.392783972534E-02     OK (   0.27 sec) 
    H2O-32_SPME_fp.inp                                       -0.573500908078E+00     OK (   0.28 sec) 
    H2O-restraint.inp                                         0.160734238008E-02     OK (   0.03 sec) 
    ethene-restraint.inp                                      0.813931133124E-03     OK (   0.10 sec) 
    ethene-restraint2.inp                                     0.813931133125E-03     OK (   0.10 sec) 
    ethene-no-restraint.inp                                   0.800426170864E-03     OK (   0.10 sec) 
    ethene-ck-restraint.inp                                   0.800426170864E-03     OK (   0.10 sec) 
    H2O-restraint_3x3.inp                                     0.769155421055E-03     OK (   0.03 sec) 
    nh3-restraint4x6.inp                                      0.503664372190E-02     OK (   0.10 sec) 
    nh3-restraint-fixd.inp                                    0.276479131856E-02     OK (   0.10 sec) 
    loop.inp                                                 -0.110975214201E+01     OK (   0.10 sec) 
    pentadiene.inp                                            0.347129306924E-01     OK (   0.06 sec) 
    cyhex.inp                                                 0.334467445119E-01     OK (   0.07 sec) 
    cycbut.inp                                                0.146699955633E+00     OK (   0.07 sec) 
    H2O-1.inp                                                -0.170754712777E-03     OK (   0.04 sec) 
    H2O-2-mul0.inp                                           -0.170754712777E-03     OK (   0.04 sec) 
    H2O-2-ovwr.inp                                           -0.170754712777E-03     OK (   0.04 sec) 
    H2O-2-multi.inp                                          -0.170754712777E-03     OK (   0.04 sec) 
    H2O-2-multi-pw.inp                                       -0.170754712777E-03     OK (   0.04 sec) 
    h2o2_amber.inp                                            0.379102174525E-01     OK (   0.04 sec) 
    gly_amber.inp                                            -0.734794690516E-02     OK (   0.05 sec) 
    mol_amber.inp                                            -0.785339124023E-02     OK (   0.04 sec) 
    acn_respa.inp                                            -0.161228239673E+00     OK (   0.23 sec) 
    nh3-restraint-fixd-2.inp                                        0.0010863072     OK (   0.10 sec) 
    nh3_wat-restraint-fixd-3.inp                                   -0.0016464750         RUNTIME FAIL 
    nh3_wat-restraint-fixd-4.inp                                                         RUNTIME FAIL 
    nh3_bfgs.inp                                                   -0.0000637288     OK (   0.09 sec) 
    nh3_bfgs_r.inp                                                 -0.0000637306     OK (   0.09 sec) 
    ethene_colv1_growth.inp                                   0.124972876295E-01     OK (   0.26 sec) 
    ethene_colv1_growth_lim.inp                               0.877162065278E-02     OK (   0.26 sec) 
    H2O-restraint_2.inp                                       0.200251478411E-03     OK (   0.06 sec) 
    H2O-restraint_2r.inp                                      0.232271778520E-03     OK (   0.05 sec) 
    nh3-meta-walks_1.inp                                      0.709668226001E-03     OK (   0.24 sec) 
    nh3-meta-walks_2.inp                                      0.116427166940E-01     OK (   0.27 sec) 
    nh3-meta-walks_1r.inp                                     0.955868401521E-02     OK (   0.28 sec) 
    nh3-meta-walks_2r.inp                                     0.146633526488E-01     OK (   0.24 sec) 
    H2O-meta-combine.inp                                      0.101790434233E-02     OK (   0.06 sec) 
    lewis.inp                                                -25.423499443424980     OK (   0.12 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-4 (145 of 269) done in 451.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-3 (146 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-3
    silicon_cluster.inp                                           -13.4932718142         RUNTIME FAIL 
    silicon_cluster_2.inp                                    -0.141634971034E+02     OK (   0.09 sec) 
    silicon_cluster_3.inp                                         -14.1634971034         RUNTIME FAIL 
    silicon_cluster_4.inp                                         -14.4787158780  WRONG RESULT TEST 7 
    silicon_cluster_5.inp                                         -14.5144627156  WRONG RESULT TEST 7 
    silicon_cluster_6.inp                                    -0.145120269524E+02  WRONG RESULT TEST 2 
    al2o3.inp                                                -0.281494799779E+03     OK (   0.17 sec) 
    al2o3-res.inp                                            -0.281518554272E+03     OK (   0.59 sec) 
    nh3_4x6.inp                                              -0.609069034682E+00     OK (   0.13 sec) 
    nh3_4x6_npt.inp                                          -0.612567635316E+00     OK (   0.13 sec) 
    nh3_dist.inp                                             -0.609068776607E+00     OK (   0.13 sec) 
    nh3_dist_npt.inp                                         -0.612567549413E+00     OK (   0.14 sec) 
    cu_eam_0.inp                                               0.165412608009751     OK (   0.08 sec) 
    cu_eam_1.inp                                             -0.409714991820E+01     OK (   0.10 sec) 
    cu_eam_2.inp                                             -0.409677836585E+01     OK (   0.09 sec) 
    cu_eam_3.inp                                              -0.089118611086518     OK (   0.56 sec) 
    NaCl.inp                                                 -0.754271873807E+02     OK (   0.16 sec) 
    NaCl-H2O.inp                                             -0.848001875280E+01     OK (   0.11 sec) 
    water_2_TS.inp                                                 -0.0007023080     OK (   0.94 sec) 
    water_2_TS_CG.inp                                              -0.0034700359     OK (   2.15 sec) 
    argon.inp                                                      -0.0001787063     OK (   0.38 sec) 
    2d_pot.inp                                                     -0.3565462798     OK (   0.02 sec) 
    ace_ala_nme.inp                                                -0.1027746765         RUNTIME FAIL 
    ace_ala_nme-ambconn.inp                                        -0.1027746761         RUNTIME FAIL 
    ace_ala_nme-amber.inp                                          -0.1027746761         RUNTIME FAIL 
    agpt.inp                                                 -0.292077327941E+01     OK (   0.23 sec) 
    flibe_nopol.inp                                           0.112600280917E-01     OK (   0.04 sec) 
    fli_nopol_small1.inp                                       2.935980450547099     OK (   0.02 sec) 
    fli_nopol_small2.inp                                       0.008731955712438     OK (   0.02 sec) 
    fli_nopol_small3.inp                                       0.000003641354401     OK (   0.02 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-3 (146 of 269) done in 2037.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-rma (147 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-rma
    H2O-32-dftb-ls-2_mult.inp                                -32.563908850166179     OK (   0.16 sec) 
    H2O-32-dftb-ls-2.inp                                     -32.563908850166172     OK (   0.14 sec) 
    H2O-OT-ASPC-1.inp                                         -17.13993294752104  WRONG RESULT TEST 1 
    H2O-OT-ASPC-1_clusters.inp                                -17.13993294752104  WRONG RESULT TEST 1 
    H2-big-nimages.inp                                       -27.808422055041117     OK (   0.38 sec) 
    H2-big-nimages_clusters.inp                              -27.808422055041131     OK (   0.40 sec) 
    H2O_grad_gpw.inp                                         -17.082584774365529     OK (   4.12 sec) 
    OH-H2O-bsse.inp                                                    -0.112213     OK (   1.86 sec) 
    H2O-6.inp                                                 -17.14603641519600  WRONG RESULT TEST 1 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-rma (147 of 269) done in 18.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-hybrid-3 (148 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-hybrid-3
    CH3-hybrid-HSE06-lsd.inp                                  -39.78495160223378     OK (   1.65 sec) 
    H2O-hybrid-b3lyp_shortcut.inp                             -76.37338940401851     OK (   0.69 sec) 
    H2O-hybrid-pbe0_shortcut.inp                              -76.31995335312666     OK (   0.71 sec) 
    Li-hybrid-rcam-b3lyp.inp                                   -7.44607732702192     OK (   1.73 sec) 
    Ne-hybrid-rcam-b3lyp.inp                                 -128.87260245452208     OK (   0.57 sec) 
    Li-hybrid-MCY3.inp                                         -7.46323602712933     OK (   2.45 sec) 
    Ne-hybrid-MCY3.inp                                       -128.86159937468426     OK (   0.91 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-hybrid-3 (148 of 269) done in 17.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-excl-R (149 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-excl-R
    ethanol_both_rcut10.0_e1-1_v1-1___R.inp                   -0.067825285296427     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp                   -0.051399456590101     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp                   -0.041787424987134     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-1_v1-1__SR.inp                   -0.058213303930123     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-1_v1-2___R.inp                   -0.052519373486897     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp                   -0.036093544780570     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp                   -0.026486128601906     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-1_v1-2__SR.inp                   -0.042912007544895     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-1_v1-3___R.inp                   -0.049870722395851     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp                   -0.033444893689524     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp                   -0.023840809773987     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-1_v1-3__SR.inp                   -0.040266688716976     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-1_v1-4___R.inp                   -0.049784586698598     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp                   -0.033358757992271     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp                   -0.023754819592293     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-1_v1-4__SR.inp                   -0.040180698535282     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-2_v1-1___R.inp                   -0.039767406255664     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp                   -0.035534664456785     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp                   -0.028039341778118     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-2_v1-1__SR.inp                   -0.032272133723720     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-2_v1-2___R.inp                   -0.024461494446134     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp                   -0.020228752647254     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp                   -0.012738045392889     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-2_v1-2__SR.inp                   -0.016970837338492     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-2_v1-3___R.inp                   -0.021812843355088     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp                   -0.017580101556208     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp                   -0.010092726564970     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-2_v1-3__SR.inp                   -0.014325518510573     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-2_v1-4___R.inp                   -0.021726707657834     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp                   -0.017493965858955     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp                   -0.010006736383276     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-2_v1-4__SR.inp                   -0.014239528328878     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-3_v1-1___R.inp                   -0.025238485847246     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp                   -0.023779619348268     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp                   -0.019459360010946     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-3_v1-1__SR.inp                   -0.020918276566842     OK (   0.04 sec) 
    ethanol_both_rcut10.0_e1-3_v1-2___R.inp                   -0.009932574037716     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp                   -0.008473707538738     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp                   -0.004158063625718     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-3_v1-2__SR.inp                   -0.005616980181613     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-3_v1-3___R.inp                   -0.007283922946670     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp                   -0.005825056447692     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp                   -0.001512744797799     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-3_v1-3__SR.inp                   -0.002971661353694     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-3_v1-4___R.inp                   -0.007197787249416     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp                   -0.005738920750438     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp                   -0.001426754616104     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-3_v1-4__SR.inp                   -0.002885671172000     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-4_v1-1___R.inp                   -0.017731465537833     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp                   -0.017738173247161     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp                   -0.016063799952427     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-4_v1-1__SR.inp                   -0.016057142300378     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-4_v1-2___R.inp                   -0.002425553728303     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp                   -0.002432261437631     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp                   -0.000762503567198     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-4_v1-2__SR.inp                   -0.000755845915150     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-4_v1-3___R.inp                    0.000223097362743     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp                    0.000216389653415     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp                    0.001882815260721     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-4_v1-3__SR.inp                    0.001889472912769     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-4_v1-4___R.inp                    0.000309233059997     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp                    0.000302525350669     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp                    0.001968805442415     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-4_v1-4__SR.inp                    0.001975463094463     OK (   0.03 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-excl-R (149 of 269) done in 64.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QMMM/QS/regtest-3 (150 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QMMM/QS/regtest-3
    C4H10-qmmm-gauss-0.inp                                    -27.99541166137043     OK (   0.20 sec) 
    C4H10-qmmm-gauss-1.inp                                    -27.99615935897712     OK (   0.15 sec) 
    C4H10-qmmm-gauss-2.inp                                        -14.3156298078         RUNTIME FAIL 
    C4H10-qmmm-gauss-3.inp                                    -16.28646466174794     OK (   0.39 sec) 
    C4H10-qmmm-gauss-4.inp                                    -14.20640099562942     OK (   0.39 sec) 
    C4H10-qmmm-gauss-5.inp                                    -14.20640099562941     OK (   0.39 sec) 
    C4H10-qmmm-gauss-6.inp                                    -14.20640099562937     OK (   0.39 sec) 
    C4H10-qmmm-gauss-7.inp                                    -14.93841856836990     OK (   0.38 sec) 
    C4H10-qmmm-gauss-9.inp                                        -14.3105982902         RUNTIME FAIL 
    C4H10-qmmm-gauss-10.inp                                       -59.3803283893         RUNTIME FAIL 
    C4H10-qmmm-gauss-11.inp                                       -62.5534771735         RUNTIME FAIL 
    C11H24-qmmm-gauss-0.inp                                       -28.6279051201         RUNTIME FAIL 
    sio2-qmmm-gauss-1.inp                                    -487.25602648630132     OK (   0.42 sec) 
    sio2-qmmm-gauss-2.inp                                    -487.31898448582206     OK (   0.42 sec) 
    sio2-qmmm-gauss-3.inp                                    -488.02714102063811     OK (   0.24 sec) 
    constr.inp                                                    -28.6279051201         RUNTIME FAIL 
    C4H10-qmmm-gauss-12.inp                                   -14.20640099562923     OK (   0.38 sec) 
    constr_hb_mm.inp                                          -30.72831524249526     OK (   0.59 sec) 
    constr_hb_qm.inp                                          -30.55019251858203     OK (   0.60 sec) 
    water_3_dist.inp                                         -0.171314409828E+02     OK (   0.33 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QMMM/QS/regtest-3 (150 of 269) done in 2425.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-excl-G (151 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-excl-G
    ethanol_both_rcut10.0_e1-1_v1-1___G.inp                   -0.063879789065085     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp                   -0.047447252649433     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp                   -0.041088956064663     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-1_v1-1__SG.inp                   -0.057521492659697     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-1_v1-2___G.inp                   -0.048573877255555     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp                   -0.032141340839903     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp                   -0.025787659679435     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-1_v1-2__SG.inp                   -0.042220196274469     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-1_v1-3___G.inp                   -0.045925226164509     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp                   -0.029492689748857     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp                   -0.023142340851516     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-1_v1-3__SG.inp                   -0.039574877446549     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-1_v1-4___G.inp                   -0.045839090467255     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp                   -0.029406554051603     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp                   -0.023056350669822     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-1_v1-4__SG.inp                   -0.039488887264855     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-2_v1-1___G.inp                   -0.035821910024322     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp                   -0.031582460516117     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp                   -0.027340872855647     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-2_v1-1__SG.inp                   -0.031580322453294     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-2_v1-2___G.inp                   -0.020515998214792     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp                   -0.016276548706587     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp                   -0.012039576470418     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-2_v1-2__SG.inp                   -0.016279026068066     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-2_v1-3___G.inp                   -0.017867347123746     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp                   -0.013627897615541     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp                   -0.009394257642499     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-2_v1-3__SG.inp                   -0.013633707240146     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-2_v1-4___G.inp                   -0.017781211426492     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp                   -0.013541761918287     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp                   -0.009308267460805     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-2_v1-4__SG.inp                   -0.013547717058452     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-3_v1-1___G.inp                   -0.021292989615903     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp                   -0.019827415407600     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp                   -0.018760891088475     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-3_v1-1__SG.inp                   -0.020226465296415     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-3_v1-2___G.inp                   -0.005987077806373     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp                   -0.004521503598070     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp                   -0.003459594703247     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-3_v1-2__SG.inp                   -0.004925168911187     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-3_v1-3___G.inp                   -0.003338426715327     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp                   -0.001872852507024     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp                   -0.000814275875328     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-3_v1-3__SG.inp                   -0.002279850083268     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-3_v1-4___G.inp                   -0.003252291018073     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp                   -0.001786716809771     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp                   -0.000728285693633     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-3_v1-4__SG.inp                   -0.002193859901574     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-4_v1-1___G.inp                   -0.013785969306490     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp                   -0.013785969306494     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp                   -0.015365331029956     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-4_v1-1__SG.inp                   -0.015365331029952     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-4_v1-2___G.inp                    0.001519942503040     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp                    0.001519942503036     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp                   -0.000064034644727     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-4_v1-2__SG.inp                   -0.000064034644724     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-4_v1-3___G.inp                    0.004168593594086     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp                    0.004168593594083     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp                    0.002581284183192     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-4_v1-3__SG.inp                    0.002581284183195     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-4_v1-4___G.inp                    0.004254729291340     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp                    0.004254729291336     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp                    0.002667274364886     OK (   0.03 sec) 
    ethanol_both_rcut10.0_e1-4_v1-4__SG.inp                    0.002667274364889     OK (   0.03 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-excl-G (151 of 269) done in 64.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/ATOM/regtest-2 (152 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/ATOM/regtest-2
    H.inp                                                        -0.499999999830     OK (   0.13 sec) 
    He_1.inp                                                     -1.399307796698     OK (   0.01 sec) 
    He_2.inp                                                     -1.336212351224     OK (   0.01 sec) 
    He_3.inp                                                     -1.416270865184     OK (   0.01 sec) 
    He_5.inp                                                     -1.408879880907     OK (   0.01 sec) 
    F_1.inp                                                     -24.171954774816     OK (   0.03 sec) 
    F_2.inp                                                     -24.171954774816     OK (   0.03 sec) 
    F_3.inp                                                     -24.171954774816     OK (   0.03 sec) 
    F_4.inp                                                     -23.517790822115     OK (   0.03 sec) 
    F_5.inp                                                     -23.437623684262     OK (   0.02 sec) 
    U.inp                                                    -25598.253318868832     OK (   2.44 sec) 
    Ru.inp                                                        -15.9518066199     OK (   0.96 sec) 
    Ru_basis.inp                                                -15.951806619855     OK (   0.03 sec) 
    Ru_conf.inp                                                   -15.9897774741     OK (   1.42 sec) 
    atom_1.inp                                                   -0.462506882641     OK (   0.03 sec) 
    atom_2.inp                                                   -0.356859139125     OK (   0.03 sec) 
    atom_3.inp                                                   -0.462506882641     OK (   0.03 sec) 
    atom_4.inp                                                   -0.146531730136     OK (   0.03 sec) 
    atom_5.inp                                                   -0.462506882641     OK (   0.04 sec) 
    atom_c1.inp                                                  -0.460470116001     OK (   0.01 sec) 
    atom_c2.inp                                                  -0.348633649362     OK (   0.01 sec) 
    atom_c3.inp                                                  -0.460470116001     OK (   0.01 sec) 
    atom_c4.inp                                                  -0.038182392054     OK (   0.01 sec) 
    atom_c5.inp                                                  -0.460470116001     OK (   0.01 sec) 
    slater_0.inp                                                 -2.847630187388     OK (   0.01 sec) 
    slater_1.inp                                               -526.292493965898     OK (   0.01 sec) 
    slater_2.inp                                                -24.243036046111     OK (   0.12 sec) 
    slater_3.inp                                                 -2.838751324071     OK (   0.01 sec) 
    slater_4.inp                                                  8.063992740899     OK (   0.02 sec) 
    slater_5.inp                                               109583.1142107928     OK (   0.02 sec) 
    slater_6.inp                                              3762956.0606829557     OK (   0.08 sec) 
    slater_7.inp                                                   -2.8616551305     OK (   0.41 sec) 
    slater_8.inp                                                   -0.1875976021     OK (   0.02 sec) 
    slater_9.inp                                                 -525.7615443522     OK (   0.09 sec) 
    slater_10.inp                                                -2.841058209720     OK (   0.01 sec) 
    Hg.inp                                                   -19601.624766751145     OK (   1.36 sec) 
    C.inp                                                       -37.799871796427     OK (   0.12 sec) 
    C_ADMM.inp                                                  -37.758721798836     OK (   0.08 sec) 
    C_tpss.inp                                                  -37.801438870459     OK (   0.15 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/ATOM/regtest-2 (152 of 269) done in 45.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-lrigpw (153 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-lrigpw
    H2He_tz2p_lri.inp                                          -3.85505731288727     OK (   1.98 sec) 
    H2_tz2p_lri_diag.inp                                       -1.05776908392343     OK (   0.63 sec) 
    H2_tz2p_lri_ot.inp                                         -1.10263848159089     OK (   0.66 sec) 
    O2_opt_lribas.inp                                               0.0001055025     OK (   0.63 sec) 
    O2_opt_lribas_contract.inp                                      0.0107132670     OK (   0.59 sec) 
    O2_debug_ints.inp                                                          -     OK (   0.55 sec) 
    H2O_lri_stress.inp                                        -17.14960221355796     OK (   0.57 sec) 
    H2O_lri_inv_autoselect.inp                                -17.14529622380683     OK (   0.35 sec) 
    H2O_lri_shg.inp                                           -10.25090613732516     OK (   0.51 sec) 
    H2O_lri_molopt.inp                                        -17.16069037724806     OK (   2.29 sec) 
    H2O_lri_ppl.inp                                                   0.00096169     OK (   1.92 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-lrigpw (153 of 269) done in 23.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-lrigpw-2 (154 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-lrigpw-2
    2H2O_dpa_1.inp                                            -34.38600647396886     OK (   2.10 sec) 
    2H2O_dpa_2.inp                                            -34.38595771414288     OK (   2.10 sec) 
    2H2O_dpa_3.inp                                            -34.38555848825379     OK (   2.21 sec) 
    2H2O_dpa_4.inp                                            -34.32111662412333     OK (   2.01 sec) 
    2H2O_dpa_5.inp                                            -34.38555841562378     OK (   3.38 sec) 
    2H2O_dpa_6.inp                                            -34.32111642114454     OK (   3.15 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-lrigpw-2 (154 of 269) done in 22.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-admm-3 (155 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-admm-3
    CH4-BP-NONE_OT_OFF.inp                                     -8.07712136198517     OK (   0.97 sec) 
    CH4-BP-CAUCHY_SUBSPACE.inp                                 -8.07859057522740     OK (   0.89 sec) 
    CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp                          -8.07921185105875     OK (   0.99 sec) 
    CH4-BP-CAUCHY.inp                                          -8.07859057522740     OK (   0.91 sec) 
    CH4-BP-CAUCHY_OT_OFF.inp                                   -8.07921185105874     OK (   0.99 sec) 
    H2+-BLOCKED-PURIFY-OFF.inp                                 -0.45795647554813     OK (   1.04 sec) 
    H2+-BLOCKED-PURIFY-FULL.inp                                -0.49529003348383     OK (   1.06 sec) 
    admm_dbcsr_thread_dist.inp                               -217.92582004737852     OK (   3.27 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-admm-3 (155 of 269) done in 19.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-cdft-3 (156 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-cdft-3
    HeH-noconstraint.inp                                       -3.01067446615065     OK (   0.44 sec) 
    HeH-cdft-state-1.inp                                          0.048406444556     OK (   0.60 sec) 
    HeH-cdft-state-2.inp                                          1.819391902441     OK (   0.66 sec) 
    HeH-mixed-cdft-1.inp                                        509.054275708410     OK (   0.17 sec) 
    HeH-mixed-cdft-2.inp                                        509.054275708410     OK (   0.17 sec) 
    HeH-mixed-cdft-3.inp                                        544.950180203354     OK (   0.18 sec) 
    HeH-mixed-cdft-11.inp                                       616.641603573926     OK (   0.17 sec) 
    HeH-mixed-cdft-4.inp                                      -2.432588089626563     OK (   0.22 sec) 
    HeH-mixed-cdft-5.inp                                      -2.432588089626563     OK (   0.23 sec) 
    HeH-mixed-cdft-6.inp                                      -2.438344396867021     OK (   0.72 sec) 
    HeH-mixed-cdft-7.inp                                      -2.438344396867021     OK (   0.72 sec) 
    HeH-mixed-cdft-12.inp                                      -2.84548287253443     OK (   0.18 sec) 
    HeH-mixed-cdft-8.inp                                        509.054275708412     OK (   0.23 sec) 
    HeH-mixed-cdft-9.inp                                      -2.432588089626564     OK (   0.28 sec) 
    HeH-mixed-cdft-10.inp                                     -2.438344396867020     OK (   0.91 sec) 
    HeH-mixed-cdft-13.inp                                      -2.84548287253443     OK (   0.22 sec) 
    HeH-mixed-cdft-14.inp                                     -2.432588089626564     OK (   0.33 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-cdft-3 (156 of 269) done in 24.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gw-cubic (157 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gw-cubic
    scGW0_H2O_PBE_default_values.inp                                       17.19     OK (   1.36 sec) 
    evGW_H2O_PBE_default_values.inp                                        17.47     OK (   1.43 sec) 
    G0W0_H2O_PBE_GAPW.inp                                                  16.70     OK (   1.69 sec) 
    G0W0_H2O_PBE0.inp                                                      16.72     OK (   1.58 sec) 
    G0W0_H2O_PBE0_30_pts.inp                                               15.61     OK (   2.71 sec) 
    scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp                -17.108489005361715     OK (   1.64 sec) 
    scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp                  -13.191093644222306     OK (   1.47 sec) 
    G0W0_H2O_PBE_periodic.inp                                              16.47     OK (   4.67 sec) 
    G0W0_OH_PBE.inp                                                        11.80     OK (   2.62 sec) 
    G0W0_kpoints_from_Gamma.inp                                            15.20     OK (   1.04 sec) 
    G0W0_OH_PBE_svd.inp                                                    11.80     OK (   2.61 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gw-cubic (157 of 269) done in 34.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-double-hybrid-1 (158 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-double-hybrid-1
    H2O_B2PLYP_GPW.inp                                       -17.155346203101285     OK (   1.50 sec) 
    H2O_B2PLYP.inp                                           -76.294872753305597     OK (   1.31 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-double-hybrid-1 (158 of 269) done in 5.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-mp2-4 (159 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-mp2-4
    H2O_NO_HFX.inp                                           -17.291361075983044 WRONG RESULT TEST 11 
    H2O_ADMM_MP2.inp                                         -17.098151921329666     OK (   2.46 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-mp2-4 (159 of 269) done in 7.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-sym-3 (160 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-sym-3
    c_27_CdPt3.inp                                                             -     OK (   0.01 sec) 
    c_27_CdSb.inp                                                              -     OK (   0.01 sec) 
    c_27_Cementite.inp                                                         -     OK (   0.02 sec) 
    c_27_CNCl.inp                                                              -     OK (   0.01 sec) 
    c_27_Co2Si.inp                                                             -     OK (   0.02 sec) 
    c_27_CrB.inp                                                               -     OK (   0.01 sec) 
    c_27_Cu3Sb.inp                                                             -     OK (   0.01 sec) 
    c_27_CuSbS2.inp                                                            -     OK (   0.02 sec) 
    c_27_CuTe.inp                                                              -     OK (   0.01 sec) 
    c_27_Fe2C.inp                                                              -     OK (   0.01 sec) 
    c_27_FeB.inp                                                               -     OK (   0.01 sec) 
    c_27_FeS2.inp                                                              -     OK (   0.01 sec) 
    c_27_Ga3Pt5.inp                                                            -     OK (   0.01 sec) 
    c_27_GeS.inp                                                               -     OK (   0.01 sec) 
    c_27_gPu.inp                                                               -     OK (   0.01 sec) 
    c_27_HgCl2.inp                                                             -     OK (   0.01 sec) 
    c_27_I2.inp                                                                -     OK (   0.01 sec) 
    c_27_KCNS.inp                                                              -     OK (   0.02 sec) 
    c_27_MgB2C2.inp                                                            -     OK (   0.03 sec) 
    c_27_MgB4.inp                                                              -     OK (   0.02 sec) 
    c_27_MnP.inp                                                               -     OK (   0.01 sec) 
    c_27_MoPt2.inp                                                             -     OK (   0.01 sec) 
    c_27_PbCl2.inp                                                             -     OK (   0.01 sec) 
    c_27_PtSn4.inp                                                             -     OK (   0.01 sec) 
    c_27_ReSi2.inp                                                             -     OK (   0.01 sec) 
    c_27_Sb2O3.inp                                                             -     OK (   0.02 sec) 
    c_27_Sb2S3.inp                                                             -     OK (   0.02 sec) 
    c_27_sGa.inp                                                               -     OK (   0.01 sec) 
    c_27_SnS.inp                                                               -     OK (   0.01 sec) 
    c_27_SSi2.inp                                                              -     OK (   0.01 sec) 
    c_27_TiO2.inp                                                              -     OK (   0.02 sec) 
    c_27_TiS2.inp                                                              -     OK (   0.01 sec) 
    c_27_TlF.inp                                                               -     OK (   0.01 sec) 
    c_28_aHg.inp                                                               -     OK (   0.01 sec) 
    c_28_arsenic.inp                                                           -     OK (   0.01 sec) 
    c_28_bPo.inp                                                               -     OK (   0.01 sec) 
    c_28_CO.inp                                                                -     OK (   0.01 sec) 
    c_28_corundum.inp                                                          -     OK (   0.02 sec) 
    c_28_CoU.inp                                                               -     OK (   0.01 sec) 
    c_28_CuPt.inp                                                              -     OK (   0.01 sec) 
    c_28_Ga4Ni.inp                                                             -     OK (   0.02 sec) 
    c_28_NH3.inp                                                               -     OK (   0.02 sec) 
    c_28_NiSSb.inp                                                             -     OK (   0.01 sec) 
    c_29_Al12W.inp                                                             -     OK (   0.02 sec) 
    c_29_aN2.inp                                                               -     OK (   0.01 sec) 
    c_29_BC8.inp                                                               -     OK (   0.01 sec) 
    c_29_bixbyite.inp                                                          -     OK (   0.03 sec) 
    c_29_SC16.inp                                                              -     OK (   0.01 sec) 
    c_29_skutterudite.inp                                                      -     OK (   0.02 sec) 
    c_2_aPu.inp                                                                -     OK (   0.02 sec) 
    c_2_Cf.inp                                                                 -     OK (   0.01 sec) 
    c_2_P2I4.inp                                                               -     OK (   0.01 sec) 
    c_31_aMn.inp                                                               -     OK (   0.03 sec) 
    c_31_AsCu3S4.inp                                                           -     OK (   0.01 sec) 
    c_31_C3Pu2.inp                                                             -     OK (   0.02 sec) 
    c_31_cl16.inp                                                              -     OK (   0.01 sec) 
    c_31_Cu5Zn8.inp                                                            -     OK (   0.02 sec) 
    c_31_Fe4C.inp                                                              -     OK (   0.01 sec) 
    c_31_MgAgAs.inp                                                            -     OK (   0.01 sec) 
    c_31_MgSnCu4.inp                                                           -     OK (   0.01 sec) 
    c_31_SiF4.inp                                                              -     OK (   0.01 sec) 
    c_31_sulvanite.inp                                                         -     OK (   0.01 sec) 
    c_31_zincblende.inp                                                        -     OK (   0.01 sec) 
    c_32_Ag2O.inp                                                              -     OK (   0.01 sec) 
    c_32_aPo.inp                                                               -     OK (   0.01 sec) 
    c_32_aReO3.inp                                                             -     OK (   0.01 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-sym-3 (160 of 269) done in 64.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gpw-6-4 (161 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gpw-6-4
    c8_kerker_gapw.inp                                        -42.05131513664167     OK (   0.38 sec) 
    c8_broy.inp                                               -43.77621008751636     OK (   0.46 sec) 
    c8_broy_gop.inp                                           -43.72451101664105         RUNTIME FAIL 
    c8_broy_gapw.inp                                          -41.31719460954756     OK (   0.70 sec) 
    c8_broy_gapw_gop.inp                                      -41.08580701277482         RUNTIME FAIL 
    Ne_nlcc_md.inp                                            -70.15254024270354     OK (   0.99 sec) 
    c8_broy_elpa.inp                                          -43.77621008751636     OK (   0.46 sec) 
    Ne_GAPW_nlcc_md.inp                                       -70.17028025545592     OK (   1.12 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gpw-6-4 (161 of 269) done in 812.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/LIBTEST (162 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/LIBTEST
    test_01.inp                                                                -     OK (   2.40 sec) 
    test_02.inp                                                                -     OK (   0.28 sec) 
    test_pw.inp                                                                -     OK (   0.07 sec) 
    test_pw_02.inp                                                             -     OK (   0.03 sec) 
    test_pw_03.inp                                                             -     OK (   0.01 sec) 
    test_pw_04.inp                                                             -     OK (   0.01 sec) 
    test_pw_05.inp                                                             -     OK (   0.01 sec) 
    test_cp_fm_gemm_01.inp                                                     -     OK (   0.04 sec) 
    test_cp_fm_gemm_02.inp                                                     -     OK (   0.05 sec) 
    eig.inp                                                                    -     OK (   0.02 sec) 
    dbcsr_mm_blas.inp                                                          -     OK (   0.01 sec) 
    dbcsr_multistack.inp                                                       -     OK (   0.03 sec) 
    dbcsr_types.inp                                                            -     OK (   0.04 sec) 
    dbcsr_blocks_01.inp                                         20978908949.2619     OK (   0.05 sec) 
    dbcsr_blocks_02.inp                                         21229174127.2382     OK (   0.05 sec) 
    dbcsr_blocks_03.inp                                         21561533688.6407     OK (   0.05 sec) 
    dbcsr_blocks_04.inp                                         21304439095.7777     OK (   0.05 sec) 
    dbcsr_blocks_05.inp                                         21455488291.4507     OK (   0.05 sec) 
    dbcsr_types_01.inp                                          272584373.292413     OK (   0.04 sec) 
    dbcsr_types_02.inp                                          272584373.292413     OK (   0.04 sec) 
    dbcsr_types_03.inp                                          272584373.292413     OK (   0.03 sec) 
    dbcsr_types_04.inp                                          272584373.292413     OK (   0.03 sec) 
    dbcsr_types_05.inp                                          272584373.292413     OK (   0.03 sec) 
    dbcsr_io_1.inp                                                             -     OK (   0.02 sec) 
    dbcsr_order_N.inp                                           1910924.89494384     OK (   0.58 sec) 
    test_eri_mme_accuracy.inp                                                  -     OK (   0.95 sec) 
    test_eri_mme_accuracy_longrange.inp                                        -     OK (   0.93 sec) 
    test_eri_mme_accuracy_yukawa.inp                                           -     OK (   0.95 sec) 
    test_eri_mme_performance.inp                                               -     OK (   1.00 sec) 
    test_minimax.inp                                                           -     OK (   0.25 sec) 
    test_shg_integrals_01.inp                                                  -     OK (   0.59 sec) 
    test_shg_integrals_02.inp                                                  -     OK (   0.22 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/LIBTEST (162 of 269) done in 40.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-5-vib (163 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-5-vib
    wat_freq.inp                                                     1736.710173     OK (   0.04 sec) 
    wat_freq_norot.inp                                               1736.710173     OK (   0.04 sec) 
    wat_freq_freeze.inp                                               -37.593284     OK (   0.03 sec) 
    wat_mode_sel.inp                                                           -     OK (   0.04 sec) 
    wat_mode_sel_range.inp                                                     -     OK (   0.03 sec) 
    wat_md_vib_init.inp                                               165.643771     OK (   0.03 sec) 
    ethene-vib-mode-sel-int.inp                                         0.005710     OK (   0.19 sec) 
    N3dye_geoopt.inp                                                0.5695946812         RUNTIME FAIL 
    N3dye_vib_bfgs.inp                                                                   RUNTIME FAIL 
    N3dye_vib_bfgs2.inp                                                                  RUNTIME FAIL 
    N3dye_vib_inv_atoms.inp                                          1434.154489     OK (   0.27 sec) 
    N3dye_vib_restart_vec3.inp                                       1720.504985     OK (   0.25 sec) 
    N3dye_vib_restart_vec2.inp                                       1434.156631     OK (   0.10 sec) 
    N3dye_vib_restart_vec.inp                                        1720.504999     OK (   0.25 sec) 
    N3dye_vib_restart_vec4.inp                                       1720.506967     OK (   0.10 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-5-vib (163 of 269) done in 416.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-hfx-stress (164 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-hfx-stress
    ch3-admm.inp                                              -7.17220679278E+00     OK (   3.39 sec) 
    ch3.inp                                                    2.83902801822E+01     OK (   1.65 sec) 
    ch4-admm.inp                                              -7.10694781398E+00     OK (   2.44 sec) 
    h2o.inp                                                    1.26297506306E+01     OK (   1.07 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-hfx-stress (164 of 269) done in 13.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-admm-1 (165 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-admm-1
    CH3-BP-MO_DIAG.inp                                         -7.36936246287978     OK (   1.43 sec) 
    CH3-BP-MO_NO_DIAG.inp                                      -7.36936246287978     OK (   1.44 sec) 
    CH3-BP-NONE.inp                                            -7.36784986947977     OK (   1.46 sec) 
    CH3-BP-NONE_OT_OFF.inp                                     -7.39804794172732     OK (   1.66 sec) 
    CH3-BP-NO_CORR_GPW.inp                                     -7.40339636702642     OK (   1.10 sec) 
    CH3-BP-NO_CORR_GAPW.inp                                   -38.83705343348675     OK (   2.14 sec) 
    H2O-admm-emd.inp                                         -0.167643118101E+02     OK (   1.19 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-admm-1 (165 of 269) done in 19.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-sym-4 (166 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-sym-4
    c_32_austerite.inp                                                         -     OK (   0.03 sec) 
    c_32_B6Cu.inp                                                              -     OK (   0.01 sec) 
    c_32_BaHg11.inp                                                            -     OK (   0.02 sec) 
    c_32_bcc.inp                                                               -     OK (   0.01 sec) 
    c_32_bcristobalite.inp                                                     -     OK (   0.01 sec) 
    c_32_Ca33Ge.inp                                                            -     OK (   0.01 sec) 
    c_32_Ca7Ge.inp                                                             -     OK (   0.01 sec) 
    c_32_causterite.inp                                                        -     OK (   0.03 sec) 
    c_32_cferrite.inp                                                          -     OK (   0.03 sec) 
    c_32_Cr23C6.inp                                                            -     OK (   0.03 sec) 
    c_32_Cr3Si.inp                                                             -     OK (   0.01 sec) 
    c_32_CsCl.inp                                                              -     OK (   0.01 sec) 
    c_32_Cu2Mg.inp                                                             -     OK (   0.01 sec) 
    c_32_Cu3Au.inp                                                             -     OK (   0.01 sec) 
    c_32_diamond.inp                                                           -     OK (   0.01 sec) 
    c_32_F3W3C.inp                                                             -     OK (   0.03 sec) 
    c_32_fcc.inp                                                               -     OK (   0.01 sec) 
    c_32_ferrite.inp                                                           -     OK (   0.02 sec) 
    c_32_fluorite.inp                                                          -     OK (   0.01 sec) 
    c_32_Ga4Ni3.inp                                                            -     OK (   0.04 sec) 
    c_32_hausterite.inp                                                        -     OK (   0.02 sec) 
    c_32_Heusler.inp                                                           -     OK (   0.01 sec) 
    c_32_hferrite16.inp                                                        -     OK (   0.01 sec) 
    c_32_hferrite54.inp                                                        -     OK (   0.03 sec) 
    c_32_La2O3.inp                                                             -     OK (   0.01 sec) 
    c_32_NaCl.inp                                                              -     OK (   0.01 sec) 
    c_32_NbO.inp                                                               -     OK (   0.01 sec) 
    c_32_NiTi2.inp                                                             -     OK (   0.02 sec) 
    c_32_Pt3O4.inp                                                             -     OK (   0.01 sec) 
    c_32_Sb2Tl7.inp                                                            -     OK (   0.02 sec) 
    c_32_Si34.inp                                                              -     OK (   0.02 sec) 
    c_32_Si46.inp                                                              -     OK (   0.03 sec) 
    c_32_spinel.inp                                                            -     OK (   0.02 sec) 
    c_32_UB12.inp                                                              -     OK (   0.02 sec) 
    c_3_Te.inp                                                                 -     OK (   0.01 sec) 
    c_4_PbZrO3.inp                                                             -     OK (   0.01 sec) 
    c_5_AgAuTe4.inp                                                            -     OK (   0.01 sec) 
    c_5_AlCl3.inp                                                              -     OK (   0.01 sec) 
    c_5_AsCu3S4.inp                                                            -     OK (   0.02 sec) 
    c_5_aSe.inp                                                                -     OK (   0.02 sec) 
    c_5_AsGa.inp                                                               -     OK (   0.01 sec) 
    c_5_AsK3S4.inp                                                             -     OK (   0.02 sec) 
    c_5_Au5Mn2.inp                                                             -     OK (   0.01 sec) 
    c_5_AuTe2.inp                                                              -     OK (   0.02 sec) 
    c_5_B2Pd5.inp                                                              -     OK (   0.02 sec) 
    c_5_bSe.inp                                                                -     OK (   0.01 sec) 
    c_5_CdTe.inp                                                               -     OK (   0.01 sec) 
    c_5_CeNiC2.inp                                                             -     OK (   0.01 sec) 
    c_5_CuO.inp                                                                -     OK (   0.01 sec) 
    c_5_FeCaSi2O6.inp                                                          -     OK (   0.02 sec) 
    c_5_GeS2.inp                                                               -     OK (   0.01 sec) 
    c_5_HgBr2.inp                                                              -     OK (   0.01 sec) 
    c_5_KClO3.inp                                                              -     OK (   0.01 sec) 
    c_5_NiTi.inp                                                               -     OK (   0.01 sec) 
    c_5_O2.inp                                                                 -     OK (   0.01 sec) 
    c_5_P84.inp                                                                -     OK (   0.06 sec) 
    c_5_PdSn2.inp                                                              -     OK (   0.01 sec) 
    c_5_Pu.inp                                                                 -     OK (   0.01 sec) 
    c_5_ZrO2.inp                                                               -     OK (   0.02 sec) 
    c_7_AgZn.inp                                                               -     OK (   0.01 sec) 
    c_7_BiI3.inp                                                               -     OK (   0.01 sec) 
    c_7_cubane.inp                                                             -     OK (   0.02 sec) 
    c_7_FeTiO3.inp                                                             -     OK (   0.02 sec) 
    c_7_PdAl.inp                                                               -     OK (   0.03 sec) 
    c_8_AlF3.inp                                                               -     OK (   0.01 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-sym-4 (166 of 269) done in 64.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-sym-2 (167 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-sym-2
    c_17_PtS.inp                                                               -     OK (   0.01 sec) 
    c_17_rutile.inp                                                            -     OK (   0.01 sec) 
    c_17_sCrFe.inp                                                             -     OK (   0.03 sec) 
    c_17_SeTl.inp                                                              -     OK (   0.01 sec) 
    c_17_Si2U3.inp                                                             -     OK (   0.01 sec) 
    c_17_SiU3.inp                                                              -     OK (   0.01 sec) 
    c_17_TCC.inp                                                               -     OK (   0.01 sec) 
    c_17_ThH2.inp                                                              -     OK (   0.01 sec) 
    c_17_V4Zn5.inp                                                             -     OK (   0.02 sec) 
    c_17_zircon.inp                                                            -     OK (   0.02 sec) 
    c_1_AsKSe2.inp                                                             -     OK (   0.02 sec) 
    c_1_FeS2.inp                                                               -     OK (   0.02 sec) 
    c_21_bainite.inp                                                           -     OK (   0.01 sec) 
    c_21_bquartz.inp                                                           -     OK (   0.01 sec) 
    c_21_CrSi2.inp                                                             -     OK (   0.01 sec) 
    c_21_Mg2Ni.inp                                                             -     OK (   0.01 sec) 
    c_22_Al5C3N.inp                                                            -     OK (   0.02 sec) 
    c_22_bgraphite.inp                                                         -     OK (   0.01 sec) 
    c_22_BN.inp                                                                -     OK (   0.01 sec) 
    c_22_moissanite4.inp                                                       -     OK (   0.01 sec) 
    c_22_moissanite6.inp                                                       -     OK (   0.02 sec) 
    c_22_wurzite.inp                                                           -     OK (   0.01 sec) 
    c_23_calcite.inp                                                           -     OK (   0.02 sec) 
    c_23_Fe2P.inp                                                              -     OK (   0.02 sec) 
    c_23_KAgCN2.inp                                                            -     OK (   0.02 sec) 
    c_24_aLa.inp                                                               -     OK (   0.01 sec) 
    c_24_AlB4Mg.inp                                                            -     OK (   0.02 sec) 
    c_24_AlCCr2.inp                                                            -     OK (   0.02 sec) 
    c_24_AlN3Ti4.inp                                                           -     OK (   0.02 sec) 
    c_24_AsTi.inp                                                              -     OK (   0.01 sec) 
    c_24_BNk.inp                                                               -     OK (   0.01 sec) 
    c_24_CaCu5.inp                                                             -     OK (   0.01 sec) 
    c_24_CaIn2.inp                                                             -     OK (   0.01 sec) 
    c_24_CMo.inp                                                               -     OK (   0.02 sec) 
    c_24_CoSn.inp                                                              -     OK (   0.01 sec) 
    c_24_Ctb.inp                                                               -     OK (   0.01 sec) 
    c_24_Cu2Te.inp                                                             -     OK (   0.01 sec) 
    c_24_CuS.inp                                                               -     OK (   0.02 sec) 
    c_24_graphite.inp                                                          -     OK (   0.01 sec) 
    c_24_hcpA3.inp                                                             -     OK (   0.01 sec) 
    c_24_idealo.inp                                                            -     OK (   0.01 sec) 
    c_24_InNi2.inp                                                             -     OK (   0.01 sec) 
    c_24_lavesC14.inp                                                          -     OK (   0.01 sec) 
    c_24_lavesC36.inp                                                          -     OK (   0.02 sec) 
    c_24_Li3N.inp                                                              -     OK (   0.01 sec) 
    c_24_LiBC.inp                                                              -     OK (   0.02 sec) 
    c_24_londsalite.inp                                                        -     OK (   0.01 sec) 
    c_24_MoS2.inp                                                              -     OK (   0.01 sec) 
    c_24_Na3As.inp                                                             -     OK (   0.01 sec) 
    c_24_Ni3Sn.inp                                                             -     OK (   0.01 sec) 
    c_24_NiAs.inp                                                              -     OK (   0.01 sec) 
    c_24_sHex.inp                                                              -     OK (   0.01 sec) 
    c_24_tridymite.inp                                                         -     OK (   0.01 sec) 
    c_24_W2B5.inp                                                              -     OK (   0.02 sec) 
    c_25_AgAuSe.inp                                                            -     OK (   0.02 sec) 
    c_25_AlPS4.inp                                                             -     OK (   0.01 sec) 
    c_25_BaS3.inp                                                              -     OK (   0.01 sec) 
    c_27_aIrV.inp                                                              -     OK (   0.01 sec) 
    c_27_aNp.inp                                                               -     OK (   0.01 sec) 
    c_27_aS.inp                                                                -     OK (   0.02 sec) 
    c_27_aU.inp                                                                -     OK (   0.01 sec) 
    c_27_bP.inp                                                                -     OK (   0.01 sec) 
    c_27_C3Cr7.inp                                                             -     OK (   0.03 sec) 
    c_27_CaCl2.inp                                                             -     OK (   0.01 sec) 
    c_27_CaTiO3.inp                                                            -     OK (   0.02 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-sym-2 (167 of 269) done in 64.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gapw-3 (168 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gapw-3
    CO.inp                                                   -113.27555193628899     OK (   1.07 sec) 
    CO_xastpxhh.inp                                          -103.60211898341186     OK (   2.96 sec) 
    CO_xastpval.inp                                          -113.27555193676132     OK (   0.22 sec) 
    CO_xastpxhh_loclist.inp                                   -89.94440214384906     OK (   0.67 sec) 
    CO_xes_core1homo0.inp                                    -112.77416154443746     OK (   1.40 sec) 
    CO_xes_core0.5.inp                                       -103.51266887220305     OK (   2.73 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gapw-3 (168 of 269) done in 15.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-sym-5 (169 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-sym-5
    c_8_aquartz.inp                                                            -     OK (   0.01 sec) 
    c_8_Fe2P.inp                                                               -     OK (   0.02 sec) 
    c_8_gSe.inp                                                                -     OK (   0.01 sec) 
    c_8_Ni3S2.inp                                                              -     OK (   0.01 sec) 
    c_9_LiNbO3.inp                                                             -     OK (   0.02 sec) 
    c_9_moissanite.inp                                                         -     OK (   0.02 sec) 
    c_9_NiS.inp                                                                -     OK (   0.01 sec) 
    c_s24_CrCl3.inp                                                            -     OK (   0.02 sec) 
    G_C1.inp                                                                   -     OK (   0.01 sec) 
    G_C2h.inp                                                                  -     OK (   0.01 sec) 
    G_C2.inp                                                                   -     OK (   0.01 sec) 
    G_C2v.inp                                                                  -     OK (   0.01 sec) 
    G_C3h.inp                                                                  -     OK (   0.01 sec) 
    G_C3.inp                                                                   -     OK (   0.01 sec) 
    G_C3v.inp                                                                  -     OK (   0.01 sec) 
    G_C4h.inp                                                                  -     OK (   0.01 sec) 
    G_C4.inp                                                                   -     OK (   0.01 sec) 
    G_C4v.inp                                                                  -     OK (   0.01 sec) 
    G_C5h.inp                                                                  -     OK (   0.01 sec) 
    G_C5.inp                                                                   -     OK (   0.01 sec) 
    G_C5v.inp                                                                  -     OK (   0.01 sec) 
    G_C6h.inp                                                                  -     OK (   0.01 sec) 
    G_C6.inp                                                                   -     OK (   0.01 sec) 
    G_C6v.inp                                                                  -     OK (   0.01 sec) 
    G_C7h.inp                                                                  -     OK (   0.01 sec) 
    G_C7.inp                                                                   -     OK (   0.01 sec) 
    G_C7v.inp                                                                  -     OK (   0.01 sec) 
    G_C8h.inp                                                                  -     OK (   0.01 sec) 
    G_C8.inp                                                                   -     OK (   0.01 sec) 
    G_C8v.inp                                                                  -     OK (   0.01 sec) 
    G_Ci.inp                                                                   -     OK (   0.01 sec) 
    G_Cinfv.inp                                                                -     OK (   0.01 sec) 
    G_Cs.inp                                                                   -     OK (   0.01 sec) 
    G_D2d.inp                                                                  -     OK (   0.01 sec) 
    G_D2h.inp                                                                  -     OK (   0.01 sec) 
    G_D2.inp                                                                   -     OK (   0.01 sec) 
    G_D3d.inp                                                                  -     OK (   0.01 sec) 
    G_D3h.inp                                                                  -     OK (   0.01 sec) 
    G_D3.inp                                                                   -     OK (   0.01 sec) 
    G_D4d.inp                                                                  -     OK (   0.01 sec) 
    G_D4h.inp                                                                  -     OK (   0.01 sec) 
    G_D4.inp                                                                   -     OK (   0.01 sec) 
    G_D5d.inp                                                                  -     OK (   0.01 sec) 
    G_D5h.inp                                                                  -     OK (   0.01 sec) 
    G_D5.inp                                                                   -     OK (   0.01 sec) 
    G_D6d.inp                                                                  -     OK (   0.01 sec) 
    G_D6h.inp                                                                  -     OK (   0.01 sec) 
    G_D6.inp                                                                   -     OK (   0.01 sec) 
    G_D7d.inp                                                                  -     OK (   0.01 sec) 
    G_D7h.inp                                                                  -     OK (   0.01 sec) 
    G_D7.inp                                                                   -     OK (   0.01 sec) 
    G_D8d.inp                                                                  -     OK (   0.01 sec) 
    G_D8h.inp                                                                  -     OK (   0.01 sec) 
    G_D8.inp                                                                   -     OK (   0.01 sec) 
    G_Dinfh.inp                                                                -     OK (   0.01 sec) 
    G_Ih.inp                                                                   -     OK (   0.01 sec) 
    G_I.inp                                                                    -     OK (   0.02 sec) 
    G_Kh.inp                                                                   -     OK (   0.01 sec) 
    G_Oh.inp                                                                   -     OK (   0.01 sec) 
    G_O.inp                                                                    -     OK (   0.01 sec) 
    G_S4.inp                                                                   -     OK (   0.01 sec) 
    G_S6.inp                                                                   -     OK (   0.01 sec) 
    G_S8.inp                                                                   -     OK (   0.01 sec) 
    G_Td.inp                                                                   -     OK (   0.01 sec) 
    G_Th.inp                                                                   -     OK (   0.01 sec) 
    G_T.inp                                                                    -     OK (   0.01 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-sym-5 (169 of 269) done in 64.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ri-laplace-mp2 (170 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ri-laplace-mp2
    RI_laplace_MP2_H2O.inp                                   -17.005053920483270     OK (   1.25 sec) 
    RI_laplace_MP2_CH3.inp                                    -7.261764758835888     OK (   1.49 sec) 
    RI_laplace_MP2_CH3_svd.inp                                -7.261748732494380     OK (   1.47 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ri-laplace-mp2 (170 of 269) done in 8.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-sym-1 (171 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-sym-1
    c_10_aB.inp                                                                -     OK (   0.02 sec) 
    c_10_Al3Ni2.inp                                                            -     OK (   0.01 sec) 
    c_10_aSm.inp                                                               -     OK (   0.01 sec) 
    c_10_BaPtSb.inp                                                            -     OK (   0.01 sec) 
    c_10_bB.inp                                                                -     OK (   0.09 sec) 
    c_10_Bi2Te3.inp                                                            -     OK (   0.01 sec) 
    c_10_bO2.inp                                                               -     OK (   0.01 sec) 
    c_10_CaC6.inp                                                              -     OK (   0.01 sec) 
    c_10_caswellsiverite.inp                                                   -     OK (   0.01 sec) 
    c_10_Fe7W6.inp                                                             -     OK (   0.02 sec) 
    c_10_H3Ho.inp                                                              -     OK (   0.02 sec) 
    c_10_hgraphite.inp                                                         -     OK (   0.01 sec) 
    c_10_LiNbO3.inp                                                            -     OK (   0.02 sec) 
    c_10_Mo2B5.inp                                                             -     OK (   0.02 sec) 
    c_10_omega.inp                                                             -     OK (   0.01 sec) 
    c_10_WC.inp                                                                -     OK (   0.01 sec) 
    c_12_Al2CdS4.inp                                                           -     OK (   0.01 sec) 
    c_12_BPO4.inp                                                              -     OK (   0.02 sec) 
    c_13_MoNi4.inp                                                             -     OK (   0.01 sec) 
    c_13_PdS.inp                                                               -     OK (   0.02 sec) 
    c_13_Te4Ti5.inp                                                            -     OK (   0.01 sec) 
    c_14_cristaobalite.inp                                                     -     OK (   0.01 sec) 
    c_14_keatite.inp                                                           -     OK (   0.03 sec) 
    c_14_ST12.inp                                                              -     OK (   0.01 sec) 
    c_15_BaS3.inp                                                              -     OK (   0.01 sec) 
    c_15_chalcopyrite.inp                                                      -     OK (   0.01 sec) 
    c_15_PZT.inp                                                               -     OK (   0.01 sec) 
    c_15_stannite.inp                                                          -     OK (   0.01 sec) 
    c_17_Al2Cu.inp                                                             -     OK (   0.01 sec) 
    c_17_Al3Ti.inp                                                             -     OK (   0.01 sec) 
    c_17_Al3Zr.inp                                                             -     OK (   0.01 sec) 
    c_17_Al4Ba.inp                                                             -     OK (   0.01 sec) 
    c_17_anatase.inp                                                           -     OK (   0.01 sec) 
    c_17_aPa.inp                                                               -     OK (   0.01 sec) 
    c_17_AsCuSiZr.inp                                                          -     OK (   0.02 sec) 
    c_17_AuCu.inp                                                              -     OK (   0.01 sec) 
    c_17_B50.inp                                                               -     OK (   0.04 sec) 
    c_17_bBeO.inp                                                              -     OK (   0.01 sec) 
    c_17_BCT5Si.inp                                                            -     OK (   0.01 sec) 
    c_17_bNp.inp                                                               -     OK (   0.01 sec) 
    c_17_bSn.inp                                                               -     OK (   0.01 sec) 
    c_17_bU.inp                                                                -     OK (   0.02 sec) 
    c_17_Cu2Sb.inp                                                             -     OK (   0.01 sec) 
    c_17_CuTi3.inp                                                             -     OK (   0.01 sec) 
    c_17_Ga2Hf.inp                                                             -     OK (   0.01 sec) 
    c_17_gCuTi.inp                                                             -     OK (   0.01 sec) 
    c_17_HoCoGa5.inp                                                           -     OK (   0.01 sec) 
    c_17_In2S3.inp                                                             -     OK (   0.02 sec) 
    c_17_In.inp                                                                -     OK (   0.01 sec) 
    c_17_Ir3Si.inp                                                             -     OK (   0.01 sec) 
    c_17_Mn12Th.inp                                                            -     OK (   0.02 sec) 
    c_17_Mn3O4.inp                                                             -     OK (   0.02 sec) 
    c_17_MoB.inp                                                               -     OK (   0.01 sec) 
    c_17_MoSi2.inp                                                             -     OK (   0.01 sec) 
    c_17_N2.inp                                                                -     OK (   0.01 sec) 
    c_17_NbNi8.inp                                                             -     OK (   0.02 sec) 
    c_17_NbP.inp                                                               -     OK (   0.01 sec) 
    c_17_PbO.inp                                                               -     OK (   0.01 sec) 
    c_17_PPr4.inp                                                              -     OK (   0.03 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-sym-1 (171 of 269) done in 58.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-rpa-cubic-scaling (172 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-rpa-cubic-scaling
    Cubic_RPA_H2O_standard.inp                               -17.160104846595033     OK (   1.63 sec) 
    Cubic_RPA_H2O_check_filtering.inp                        -17.160104840161097     OK (   1.63 sec) 
    Cubic_RPA_2x_H2_check_filtering.inp                       -2.119159932268145     OK (   0.86 sec) 
    Cubic_RPA_CH3.inp                                         -7.414901056475539     OK (   1.91 sec) 
    Cubic_RPA_H2O_standard_svd.inp                           -17.160081386950566     OK (   1.25 sec) 
    RPA_kpoints_H2O.inp                                      -17.384612021323477     OK (  15.36 sec) 
    RPA_kpoints_H2O_batched.inp                              -17.384612021323477     OK (  42.01 sec) 
    RPA_kpoints_from_Gamma_H2O.inp                           -17.384615079519460     OK (   3.03 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-rpa-cubic-scaling (172 of 269) done in 77.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-cdft-4-3 (173 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-cdft-4-3
    HeH-noconstraint.inp                                       -3.01067446615065     OK (   0.44 sec) 
    HeH-cdft-newton-fd1.inp                                   -2.432124885843665     OK (   1.60 sec) 
    HeH-cdft-md-newton-1-1.inp                                -2.438122049283585     OK (   0.94 sec) 
    HeH-cdft-md-broyden-5-1.inp                               -2.438121661478889     OK (   1.22 sec) 
    HeH-cdft-md-broyden-5-5.inp                               -2.438121661478889     OK (   1.22 sec) 
    HeH-mixed-cdft-md-newton-1-1.inp                          -2.435138966301786     OK (   1.27 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-cdft-4-3 (173 of 269) done in 13.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-1-2 (174 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-1-2
    water_3.inp                                               0.247694666375E-02     OK (   0.23 sec) 
    water_3_g3x3.inp                                         -0.146091283588E-03     OK (   0.23 sec) 
    water_3_dist.inp                                         -0.146090953012E-03     OK (   0.23 sec) 
    water32_hbonds_2.inp                                     -0.110790662421E+01     OK (   0.08 sec) 
    water_hbonds_dist.inp                                     0.757996144597E-04     OK (   0.24 sec) 
    ethene.inp                                                0.300193181240E-02     OK (   0.13 sec) 
    butane.inp                                                0.465913117368E-01     OK (   0.37 sec) 
    deca_ala.inp                                             -0.103615090453E+01     OK (   0.43 sec) 
    deca_ala2.inp                                            -0.103614456435E+01     OK (   0.14 sec) 
    deca_ala2_xyz.inp                                        -0.101138910187E+01     OK (   0.18 sec) 
    deca_ala2_xyz_pdb.inp                                    -0.102638371880E+01     OK (   0.14 sec) 
    deca_ala3.inp                                            -0.103615090453E+01     OK (   0.08 sec) 
    deca_ala_reftraj.inp                                     -0.103615090453E+01     OK (   0.08 sec) 
    deca_ala4.inp                                            -0.104188113936E+01     OK (   0.08 sec) 
    deca_ala_reftraj2.inp                                    -0.104188113933E+01     OK (   0.08 sec) 
    deca_ala_reftraj3.inp                                    -0.104151553855E+01     OK (   0.05 sec) 
    deca_ala5.inp                                            -0.962646116367E+00     OK (   0.08 sec) 
    h2po4.inp                                                -0.793833783008E+01     OK (   0.17 sec) 
    multi_psf.inp                                            -0.379512460146E+01     OK (   0.52 sec) 
    multi_frag.inp                                           -0.417322869047E+01     OK (   1.18 sec) 
    multi_frag_check.inp                                     -0.417322869047E+01     OK (   0.74 sec) 
    deca_ala_intern.inp                                       0.152799142866E+00     OK (   0.05 sec) 
    water_intern.inp                                          0.326709021725E-02     OK (   0.02 sec) 
    argon_msst.inp                                            0.400621469675E+03     OK (   0.04 sec) 
    argon_msst_damped.inp                                     0.393987889373E+03     OK (   0.04 sec) 
    h2.inp                                                          0.0031286159     OK (   0.01 sec) 
    h2_parse.inp                                                    0.0031286159     OK (   0.01 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-1-2 (174 of 269) done in 33.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-1-3 (175 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-1-3
    TNF2.inp                                                       -0.0277253995     OK (   0.15 sec) 
    TNF2_OPLS.inp                                                  -0.0322667243     OK (   0.22 sec) 
    H+.inp                                                     0.016349647995117     OK (   0.10 sec) 
    ef.inp                                                     0.000237442973528     OK (   0.01 sec) 
    h2o-32-g3x3-mult.inp                                     -0.610881161775E+00     OK (   0.08 sec) 
    1atom_multipole.inp                                        0.000000342644949     OK (   0.04 sec) 
    multipole_charge.inp                                     -15.287642442896642     OK (   0.01 sec) 
    multipole_charge_check.inp                               -15.287641646632391     OK (   0.01 sec) 
    multipole_charge2.inp                                      6.596674009793627     OK (   0.01 sec) 
    multipole_charge3.inp                                      2.733060249900690     OK (   0.01 sec) 
    multipole_charge_dipole.inp                               -0.075070707584016     OK (   0.01 sec) 
    multipole_charge_quadrupole.inp                           -0.075069611498002     OK (   0.01 sec) 
    multipole_dipole.inp                                      -0.010818588952921     OK (   0.01 sec) 
    multipole_dipole_quadrupole.inp                           -0.002019442612467     OK (   0.01 sec) 
    multipole_quadrupole.inp                                  -0.001005395772078     OK (   0.01 sec) 
    multipole_zero.inp                                         0.113890035603410     OK (   0.01 sec) 
    deca_ala_include.inp                                     -0.103615090453E+01     OK (   0.42 sec) 
    multipole_ch_dip.dbg_f.inp                                -1.244734914782993     OK (   0.34 sec) 
    multipole_ch_dip.dbg_f_real.inp                           -1.244734653855524     OK (   0.24 sec) 
    multipole_ch_dip.dbg_f_rec.inp                            -1.245929487717476     OK (   0.67 sec) 
    multipole_ch_dip_qu.dbg_f.inp                             -0.425959838400946     OK (   0.19 sec) 
    multipole_ch_qu.dbg_f.inp                                 -1.023163612537030     OK (   0.18 sec) 
    multipole_ch_qu.dbg_f_real.inp                            -1.023163702783029     OK (   0.67 sec) 
    multipole_ch_qu.dbg_f_rec.inp                             -1.084720514105015     OK (   0.76 sec) 
    multipole_charge.dbg_f.inp                                -0.448601140084368     OK (   0.06 sec) 
    multipole_charge.dbg_f_real.inp                           -0.445548301020551     OK (   0.18 sec) 
    multipole_charge.dbg_f_rec.inp                            -0.448621623307337     OK (   0.06 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-1-3 (175 of 269) done in 32.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-rtp-2 (176 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-rtp-2
    H2-emd_CN.inp                                            -0.902239685594E+00     OK (   0.37 sec) 
    H2-emd_EM.inp                                            -0.902240019370E+00     OK (   0.49 sec) 
    H2-emd_ETRS_PADE.inp                                     -0.902240019418E+00     OK (   0.41 sec) 
    H2-rtp_CN.inp                                              -0.90223968344466     OK (   0.35 sec) 
    H2-rtp_ETRS_PADE.inp                                       -0.90223968349591     OK (   0.36 sec) 
    H2-emd_restart.inp                                       -0.902240019418E+00     OK (   0.41 sec) 
    H2-emd_restart-1.inp                                     -0.902241027707E+00     OK (   0.21 sec) 
    H2-rtp_restart.inp                                         -0.90223968349591     OK (   0.36 sec) 
    H2-rtp_restart-1.inp                                       -0.90223968361437     OK (   0.16 sec) 
    H2-rtp-efield.inp                                          -0.82968796540244     OK (   0.53 sec) 
    H2-emd-efield.inp                                        -0.894866854824E+00     OK (   0.75 sec) 
    H2-emd-efield-ramp.inp                                   -0.886674608727E+00     OK (   0.74 sec) 
    H2-emd-efield-custom.inp                                 -0.902238072012E+00     OK (   0.70 sec) 
    H2-rtp_ETRS_ARNOLDI.inp                                    -0.90223968349550     OK (   0.33 sec) 
    H2-emd_ETRS_ARNOLDI.inp                                   -17.08542701468504     OK (   1.19 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-rtp-2 (176 of 269) done in 23.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gpw-6-3 (177 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gpw-6-3
    si8_lsd_broy_wc_rst.inp                                      2111.2137069163     OK (   1.01 sec) 
    si8_lsd_broy_wc_list.inp                                      992.1693046678     OK (   0.99 sec) 
    si8_lsd_broy_wc_list_rst.inp                                  991.9475824772     OK (   1.00 sec) 
    si8_lsd_broy_fm0.2.inp                                             -0.049499     OK (   0.98 sec) 
    c8_kerker.inp                                             -44.11857062837822     OK (   0.26 sec) 
    c8_pmix.inp                                               -43.56688833744320     OK (   0.26 sec) 
    c8_pmix_gapw.inp                                          -41.11266625407764     OK (   0.39 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gpw-6-3 (177 of 269) done in 13.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-15 (178 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-15
    metadyn1.inp                                             -0.465672945738E-02     OK (   0.11 sec) 
    metadyn2.inp                                             -0.146726946152E-02     OK (   0.11 sec) 
    metadyn3.inp                                             -0.465541396806E-02     OK (   0.12 sec) 
    metadyn4.inp                                             -0.466434098306E-02     OK (   0.12 sec) 
    metadyn5.inp                                              0.260815657919E-02     OK (   0.12 sec) 
    metadyn6.inp                                             -0.190599068492E-03     OK (   0.11 sec) 
    metadyn7.inp                                             -0.339349055640E-03     OK (   0.12 sec) 
    metadyn8.inp                                              0.980940093151E-02     OK (   0.12 sec) 
    fixed_points.inp                                          17.200199874623518     OK (   0.01 sec) 
    mtd_test0.inp                                            -0.752844452869E-02     OK (   2.10 sec) 
    mtd_test0_hill.inp                                       -0.827793953455E-02     OK (   2.15 sec) 
    mtd_test0_cuthill.inp                                    -0.876148635040E-02     OK (   2.15 sec) 
    mtd_test0_hillslow.inp                                   -0.975271933341E-02     OK (   2.13 sec) 
    mtd_test0_cuthillslow.inp                                -0.980794744890E-02     OK (   2.13 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-15 (178 of 269) done in 26.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-hybrid-2 (179 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-hybrid-2
    H2O-hybrid-b3lyp-g03.inp                                  -76.41035426581145     OK (   0.69 sec) 
    CH3-hybrid-b3lyp-lsd-g03.inp                              -39.83352464728311     OK (   0.99 sec) 
    CH3-hybrid-handh-lsd.inp                                  -39.50416074421383     OK (   0.92 sec) 
    CH3-hybrid-handhlyp-lsd.inp                               -39.82374963535576     OK (   0.93 sec) 
    CH3-hybrid-pbe0-lsd.inp                                   -39.78004291303228     OK (   0.95 sec) 
    NE-hybrid-HSE03-lda.inp                                  -128.91384797313992     OK (   1.08 sec) 
    NE-hybrid-HSE06-lda.inp                                  -128.80112152310471     OK (   1.00 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-hybrid-2 (179 of 269) done in 15.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-dm-ls-scf-2 (180 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-dm-ls-scf-2
    H2O-32-dftb-ls-4.inp                                     -65.156509160977748     OK (   0.16 sec) 
    ace_ala_nme_pm6_01.inp                                   -67.527159993655914     OK (   0.46 sec) 
    ace_ala_nme_pm6_02.inp                                   -67.527159993656142     OK (   0.50 sec) 
    ace_ala_nme_pm6_03.inp                                   -67.527159993656142     OK (   0.49 sec) 
    ace_ala_nme_pm6_04.inp                                   -67.527160019358007     OK (   0.36 sec) 
    ace_ala_nme_pm6_05.inp                                   -67.527160019358007     OK (   0.37 sec) 
    ace_ala_nme_pm6_06.inp                                   -67.527160019358007     OK (   0.38 sec) 
    ace_ala_nme_pm6_07.inp                                   -67.527158849483385     OK (   0.46 sec) 
    ace_ala_nme_pm6_08.inp                                   -67.527158635903106     OK (   0.49 sec) 
    ace_ala_nme_pm6_09.inp                                   -67.527158635903106     OK (   0.50 sec) 
    ace_ala_nme_pm6_10.inp                                   -67.527164714472519     OK (   0.34 sec) 
    ace_ala_nme_pm6_11.inp                                   -67.527159837486806     OK (   0.36 sec) 
    ace_ala_nme_pm6_12.inp                                   -67.527159837486806     OK (   0.36 sec) 
    H2O-32-dftb-trs4.inp                                     -32.574186126112373     OK (   0.11 sec) 
    H2O-32-dftb-ls-5.inp                                     -65.156508922081997     OK (   0.15 sec) 
    H2O-32-dftb-ls-6.inp                                     -65.156509160977748     OK (   0.15 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-dm-ls-scf-2 (180 of 269) done in 22.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-cdft-4-2 (181 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-cdft-4-2
    HeH-noconstraint.inp                                       -3.01067446615065     OK (   0.45 sec) 
    HeH-cdft-newton-fd1backward.inp                            -2.80099070042197     OK (   0.44 sec) 
    HeH-cdft-newton-fd2.inp                                    -2.71320264234598     OK (   0.56 sec) 
    HeH-cdft-newton-fd1central.inp                             -2.76357605863568     OK (   0.55 sec) 
    HeH-cdft-newton-ls-fd2backward.inp                         -2.44852561697126     OK (   1.49 sec) 
    HeH-cdft-newton-fd1backward-restjacobian.inp               -2.80098856516507     OK (   0.33 sec) 
    HeH-cdft-newton-contls-fd2backward.inp                     -2.43211811929734     OK (   1.84 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-cdft-4-2 (181 of 269) done in 14.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/DFTB/regtest-nonscc (182 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/DFTB/regtest-nonscc
    ch2o-1.inp                                                 -5.82072731467941     OK (   0.25 sec) 
    ch2o-2.inp                                                 -5.82159061359820     OK (   0.07 sec) 
    ch2o-3.inp                                                 -5.81373413468792     OK (   0.07 sec) 
    ch2o-r.inp                                                 -5.81373413468792     OK (   0.07 sec) 
    h2-1.inp                                                   -0.70875565358819     OK (   0.02 sec) 
    h2-2.inp                                                   -0.70875565358819     OK (   0.02 sec) 
    h2-3.inp                                                   -0.70875565358819     OK (   0.02 sec) 
    h2-4.inp                                                   -0.71042952969308     OK (   0.06 sec) 
    h2o-32_1.inp                                             -131.08636939008778     OK (   0.14 sec) 
    h2o-32_2.inp                                             -131.07999691054360     OK (   0.14 sec) 
    h2o-32_3.inp                                             -131.07520911566399     OK (   0.11 sec) 
    h2o-32_4.inp                                             -131.07520911521166     OK (   0.54 sec) 
    MoS.inp                                                    -2.99616182900092     OK (   0.15 sec) 
    n2.inp                                                     -4.86560729572791     OK (   0.38 sec) 
    s2.inp                                                     -4.83731808711857     OK (   0.09 sec) 
    ch2o_atprop.inp                                            -5.81281420275335     OK (   0.04 sec) 
    MoS_atprop.inp                                             -2.99616182900092     OK (   0.08 sec) 
    h2o-32_atprop.inp                                        -131.08636939008778     OK (   0.15 sec) 
    co2_1.inp                                                  -8.55586246566686     OK (   0.03 sec) 
    co2_2.inp                                                  -8.55586246566686     OK (   0.03 sec) 
    co2_3.inp                                                  -8.55586246566686     OK (   0.03 sec) 
    si_kp1.inp                                                -10.06358203475392     OK (   0.39 sec) 
    si_kp2.inp                                                                 -     OK (   1.91 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/DFTB/regtest-nonscc (182 of 269) done in 28.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-2 (183 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-2
    H2O-32_ewald.inp                                         -0.611543935804E+00     OK (   0.08 sec) 
    H2O-32_PME.inp                                           -0.611544181350E+00     OK (   0.09 sec) 
    H2O-32_SPME.inp                                          -0.611545021294E+00     OK (   0.10 sec) 
    H2O-32_SPME_avg2.inp                                     -0.605273198468E+00     OK (   0.03 sec) 
    H2O-32_SPME_res_1.inp                                    -0.600749554011E+00     OK (   0.03 sec) 
    H2O-32_SPME_res_2.inp                                    -0.589934803323E+00     OK (   0.04 sec) 
    H2O-32_SPME_res_3.inp                                    -0.595881653299E+00     OK (   0.04 sec) 
    H2O-32_SPME_res_4.inp                                    -0.608953026888E+00     OK (   0.03 sec) 
    H2O-32_NPT.inp                                           -0.614523994245E+00     OK (   0.09 sec) 
    H2O-32_NPT_res_1.inp                                     -0.597314905695E+00     OK (   0.04 sec) 
    H2O-32_NPT_res_2.inp                                     -0.588376552563E+00     OK (   0.07 sec) 
    H2O-32_NPT_res_3.inp                                     -0.601709162862E+00     OK (   0.04 sec) 
    H2O-32_NPT_res_4.inp                                     -0.617383381810E+00     OK (   0.04 sec) 
    H2O-32_NPT_res_5.inp                                     -0.614523994245E+00     OK (   0.09 sec) 
    water_IPBV.inp                                           -0.774426618540E+01     OK (   0.18 sec) 
    water_IPBV_flex.inp                                      -0.642809999568E+01     OK (   0.15 sec) 
    sod.inp                                                   0.119421504330E+02     OK (   0.06 sec) 
    sod2.inp                                                  0.119421504330E+02     OK (   0.07 sec) 
    H2O-32_SPME_fixed.inp                                    -0.624623885392E+00     OK (   0.30 sec) 
    H2O-32_SPME_fixed_mol.inp                                -0.629346529701E+00     OK (   0.30 sec) 
    nacl_wat.inp                                             -0.911029622425E+01     OK (   0.57 sec) 
    H2O-ST_debug.inp                                              0.000001980100     OK (   0.76 sec) 
    H2O-32_SPME_fixed_clv.inp                                -0.802202744327E-04     OK (   0.14 sec) 
    H2O-32_SPME_fixed_cross_clv.inp                          -0.452324222648E-02     OK (   0.13 sec) 
    H2O_cs_intra_debug.inp                                            0.00000000     OK (   0.85 sec) 
    H2O_cs_intra_debug.inp                                            0.00000157     OK (   0.84 sec) 
    H2O_cs_intra_geo_opt.inp                                  -0.917543033828994         RUNTIME FAIL 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-2 (183 of 269) done in 432.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/SE/regtest-4 (184 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/SE/regtest-4
    4ring1.inp                                               -596.99320479386381     OK (   1.02 sec) 
    4ring2.inp                                               -596.99253715233237     OK (   1.03 sec) 
    5ring1.inp                                               -747.21035426295759     OK (   0.95 sec) 
    5ring2.inp                                               -747.21035426295759     OK (   0.95 sec) 
    5ring3.inp                                               -747.20965558445050     OK (   0.95 sec) 
    6ring1.inp                                               -896.90110401255356     OK (   0.90 sec) 
    6ring2.inp                                               -896.90118006226942     OK (   0.90 sec) 
    6ring3.inp                                               -896.90058084917496     OK (   0.90 sec) 
    6ring4.inp                                               -896.90057395783072     OK (   0.90 sec) 
    6ring5.inp                                               -896.90289451061722     OK (   0.90 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/SE/regtest-4 (184 of 269) done in 20.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-nmr-5 (185 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-nmr-5
    h2o-gapw-1.inp                                                  0.458302E+03     OK (   0.97 sec) 
    h2o-gapw-3.inp                                                  0.687878E+02     OK (   0.98 sec) 
    h2o-gapw-4.inp                                                  0.427777E+03     OK (   0.75 sec) 
    o2-gapw-uks-1.inp                                               0.754447E+03     OK (   2.59 sec) 
    o2-gapw-uks-3.inp                                               0.106832E+04     OK (   2.62 sec) 
    o2-gapw-uks-4.inp                                               0.763126E+03     OK (   1.96 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-nmr-5 (185 of 269) done in 17.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QMMM/QS/regtest-shell-pol (186 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QMMM/QS/regtest-shell-pol
    input_rigid.inp                                         -178.836492428916074     OK (   2.25 sec) 
    input_shell.inp                                         -178.836492432489308     OK (   2.30 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QMMM/QS/regtest-shell-pol (186 of 269) done in 7.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/TMC/regtest_ana_on_the_fly (187 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/TMC/regtest_ana_on_the_fly
    TMC_ana_density.inp                                        0.123312192686134     OK (   0.05 sec) 
    TMC_ana_G_R.inp                                       2.560696691107975E-003     OK (   0.03 sec) 
    TMC_ana_dip_cl.inp                                         0.125984755744945     OK (   0.03 sec) 
    TMC_ana_deviation.inp                                      0.315191405170247     OK (   0.03 sec) 
    TMC_ana_create_traj_without_ana.inp                                        -     OK (   0.04 sec) 
    TMC_ana_start_with_exist_traj.inp                           3.13578468758589 WRONG RESULT TEST 39 
    TMC_ana_restart.inp                                         2.57421041868004 WRONG RESULT TEST 39 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/TMC/regtest_ana_on_the_fly (187 of 269) done in 7.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-stress (188 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-stress
    LiH-stress-lda-rks.inp                                     1.43227599846E-02         RUNTIME FAIL 
    LiH-stress-lda-uks.inp                                    -5.41330476441E-02         RUNTIME FAIL 
    LiH-stress-pbe-rks.inp                                     3.10591611054E-01         RUNTIME FAIL 
    LiH-stress-pbe-uks.inp                                     1.15090743632E-01         RUNTIME FAIL 
    SiC-stress-pbe-nlcc.inp                                   -1.84632367133E+01     OK (   0.72 sec) 
    SiC-stress-tpss.inp                                        1.33145056111E+00     OK (   3.97 sec) 
    LiH-stress-pbe-uks-vdW.inp                                -2.66523490647E-01         RUNTIME FAIL 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-stress (188 of 269) done in 2013.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-hirshfeld (189 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-hirshfeld
    htest_1.inp                                               -17.14603641519601     OK (   0.12 sec) 
    htest_2.inp                                               -17.14603641519601     OK (   0.12 sec) 
    htest_3.inp                                               -17.14603641519601     OK (   0.15 sec) 
    htest_4.inp                                               -17.14603641519601     OK (   0.12 sec) 
    htest_5.inp                                               -17.14603641519601     OK (   0.13 sec) 
    htest_6.inp                                               -17.14603641519601     OK (   0.18 sec) 
    htest_7.inp                                               -17.13771713041180     OK (   0.16 sec) 
    htest_8.inp                                               -17.13771713041180     OK (   0.17 sec) 
    htest_9.inp                                               -17.13771713041180     OK (   0.23 sec) 
    hlsd_1.inp                                                -16.81101156813313     OK (   0.19 sec) 
    hlsd_2.inp                                                -16.81101156813313     OK (   0.29 sec) 
    hlsd_3.inp                                                -16.81101156813313     OK (   0.19 sec) 
    hlsd_4.inp                                                -16.81101156813313     OK (   0.20 sec) 
    hlsd_5.inp                                                -16.81101156813313     OK (   0.26 sec) 
    hlsd_6.inp                                                -16.80070757658135     OK (   0.26 sec) 
    hlsd_7.inp                                                -16.80070757658135     OK (   0.27 sec) 
    hlsd_8.inp                                                -16.80070757658135     OK (   0.36 sec) 
    hlsd_9.inp                                                -16.80070757658135     OK (   0.35 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-hirshfeld (189 of 269) done in 22.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QMMM/QS/regtest-image (190 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QMMM/QS/regtest-image
    Cu-H2-qmmm-image-1.inp                                     -1.11673069976297     OK (   1.10 sec) 
    Cu-H2-qmmm-image-1-gpw.inp                                 -1.11673069976297     OK (   1.21 sec) 
    Cu-H2-qmmm-image-2.inp                                     -1.15440438005054     OK (   1.10 sec) 
    Cu-H2-qmmm-image-3.inp                                     -1.11673069976316     OK (   1.89 sec) 
    Cu-H2-qmmm-image-4.inp                                     -1.11520145054562     OK (   0.40 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QMMM/QS/regtest-image (190 of 269) done in 12.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/NEB/regtest-4 (191 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/NEB/regtest-4
    NEB-MIXED.inp                                             -25.75721892260921     OK (   0.90 sec) 
    2gly_IT-NEB-CV.inp                                         -1.78745287535460     OK (   1.01 sec) 
    2gly_IT-NEB-CV-res.inp                                     -1.79824935512762     OK (   0.48 sec) 
    UO2-2x2x2-CI-NEB-core-shell.inp                          -462.84379295080947     OK (   1.72 sec) 
    UO2-2x2x2-CI-NEB-core-shell-res.inp                      -462.84546570787717     OK (   1.53 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/NEB/regtest-4 (191 of 269) done in 11.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-meta (192 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-meta
    H2O-IP-meta.inp                                          -0.171588390001E+02     OK (   5.12 sec) 
    acid_water_meta.inp                                       -79.84585655596860     OK (   0.92 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-meta (192 of 269) done in 9.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-mp2-2 (193 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-mp2-2
    Ne2.inp                                                 -257.638691612482660     OK (   3.33 sec) 
    H2O-02.inp                                               -17.181101307832940 WRONG RESULT TEST 11 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-mp2-2 (193 of 269) done in 9.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ot-refine-2 (194 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ot-refine-2
    h2o_ot_chol_1.inp                                         -17.09532117669216     OK (   0.11 sec) 
    h2o_ot_chol_diis_1.inp                                    -17.13847256795213     OK (   0.12 sec) 
    h2o_ot_lwdn_1.inp                                         -17.09607220197871     OK (   0.11 sec) 
    h2o_ot_lwdn_diis_1.inp                                    -17.13832134601360     OK (   0.12 sec) 
    o2_ot_chol_1.inp                                          -31.70785812512629     OK (   0.13 sec) 
    o2_ot_chol_diis_1.inp                                     -31.82229826058806     OK (   0.16 sec) 
    o2_ot_lwdn_1.inp                                          -31.70373819277469     OK (   0.14 sec) 
    o2_ot_lwdn_diis_1.inp                                     -31.81621403029272     OK (   0.16 sec) 
    h2o_ot_precond_2.inp                                      -15.99989407904090     OK (   0.06 sec) 
    h2o_ot_precond_3.inp                                      -15.99989407904090     OK (   0.06 sec) 
    h2o_ot_precond_5.inp                                      -15.99918948167221     OK (   0.07 sec) 
    h2o_ot_precond_6.inp                                      -15.99918948167221     OK (   0.07 sec) 
    h2o_ot_precond_7.inp                                      -15.97103079420188     OK (   0.07 sec) 
    h2o_ot_precond_8.inp                                      -15.97103079420188     OK (   0.07 sec) 
    h2o_ot_precond_10.inp                                     -16.03148125390910     OK (   0.07 sec) 
    h2o_ot_precond_11.inp                                     -16.03148125390910     OK (   0.07 sec) 
    no_ot_precond_2.inp                                       -24.42342773822931     OK (   0.09 sec) 
    no_ot_precond_3.inp                                       -24.42342773822931     OK (   0.09 sec) 
    no_ot_precond_5.inp                                       -24.52785846600641     OK (   0.10 sec) 
    no_ot_precond_6.inp                                       -24.52785846600641     OK (   0.10 sec) 
    no_ot_precond_7.inp                                       -24.50843741735972     OK (   0.10 sec) 
    no_ot_precond_8.inp                                       -24.50843741735972     OK (   0.10 sec) 
    no_ot_precond_10.inp                                      -24.51330398781535     OK (   0.10 sec) 
    no_ot_precond_11.inp                                      -24.51330398781535     OK (   0.10 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ot-refine-2 (194 of 269) done in 26.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gpw-2-1 (195 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gpw-2-1
    H2-vib.inp                                                       3855.524924     OK (   1.19 sec) 
    H2-vib_tc.inp                                                    -5.75148374     OK (   1.18 sec) 
    H2O-2.inp                                                 -17.14619644944913     OK (   0.24 sec) 
    H2O-3.inp                                                 -17.14553123442894     OK (   0.26 sec) 
    H2O-4.inp                                                 -17.14677584577026     OK (   0.26 sec) 
    ZrO.inp                                                   -62.20561057734395     OK (   0.21 sec) 
    Ar-12.inp                                                 -21.04251999575908     OK (   0.21 sec) 
    Ar-13.inp                                                 -21.12624107439710     OK (   0.20 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gpw-2-1 (195 of 269) done in 12.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-dft-vdw-corr-1 (196 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-dft-vdw-corr-1
    ch4-ch4-gpw-vdw.inp                                      -16.132333052111679     OK (   0.66 sec) 
    dftd2_t1.inp                                               -0.00291071418172     OK (   0.08 sec) 
    dftd2_t2.inp                                               -0.00000858060151     OK (   0.03 sec) 
    dftd2_t3.inp                                               -0.00013165830869     OK (   0.03 sec) 
    dftd2_t4.inp                                               -0.02785607360072     OK (   0.40 sec) 
    dftd3_t1.inp                                               -0.00147685198763     OK (   0.11 sec) 
    dftd3_t2.inp                                               -0.00006284604445     OK (   0.06 sec) 
    dftd3_t3.inp                                               -0.00021588485204     OK (   0.11 sec) 
    dftd3src1.inp                                              -0.02610167828267     OK (   0.79 sec) 
    dftd3src2.inp                                              -0.01190472610032     OK (   2.65 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-dft-vdw-corr-1 (196 of 269) done in 16.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QMMM/DFTB/regtest (197 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QMMM/DFTB/regtest
    wdim_scc.inp                                               -4.07355023693330     OK (   0.05 sec) 
    wdim_nonscc.inp                                            -4.10498450145550     OK (   0.05 sec) 
    wdimmc_scc.inp                                             -4.07060757309577     OK (   0.05 sec) 
    wdimmc_nonscc.inp                                          -4.10169797261567     OK (   0.05 sec) 
    epc_1.inp                                                  -4.07357205844602     OK (   0.06 sec) 
    epc_2.inp                                                  -4.07355023693330     OK (   0.04 sec) 
    epc_3.inp                                                  -4.10500910796087     OK (   0.06 sec) 
    epc_4.inp                                                  -4.07358020377115     OK (   0.07 sec) 
    fdeb_1.inp                                                                 -     OK (   0.63 sec) 
    fdeb_2.inp                                                                 -     OK (   0.61 sec) 
    fdeb_3.inp                                                                 -     OK (   0.53 sec) 
    fdeb_4.inp                                                                 -     OK (   0.70 sec) 
    fdeb_5.inp                                                                 -     OK (   0.54 sec) 
    fdeb_6.inp                                                                 -     OK (   0.71 sec) 
    fdeb_7.inp                                                                 -     OK (   0.97 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QMMM/DFTB/regtest (197 of 269) done in 20.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QMMM/xTB/regtest (198 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QMMM/xTB/regtest
    wdim_scc.inp                                               -5.77017237051011     OK (   0.07 sec) 
    wdim_nonscc.inp                                            -5.77017237051011     OK (   0.07 sec) 
    wdimmc_scc.inp                                             -5.76659939309740     OK (   0.07 sec) 
    wdimmc_nonscc.inp                                          -5.76659939309740     OK (   0.07 sec) 
    epc_1.inp                                                  -5.77019903377016     OK (   0.08 sec) 
    epc_2.inp                                                  -5.77017237051011     OK (   0.07 sec) 
    epc_3.inp                                                  -5.77019903377016     OK (   0.08 sec) 
    epc_4.inp                                                  -5.77021119370205     OK (   0.10 sec) 
    fdeb_1.inp                                                                 -     OK (   0.64 sec) 
    fdeb_2.inp                                                                 -     OK (   0.64 sec) 
    fdeb_3.inp                                                                 -     OK (   0.57 sec) 
    fdeb_4.inp                                                                 -     OK (   0.75 sec) 
    fdeb_5.inp                                                                 -     OK (   0.57 sec) 
    fdeb_6.inp                                                                 -     OK (   0.74 sec) 
    fdeb_7.inp                                                                 -     OK (   0.98 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QMMM/xTB/regtest (198 of 269) done in 21.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gpw-9 (199 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gpw-9
    nlcc-mix.inp                                              -18.10530459905862     OK (   1.88 sec) 
    C2H4_GRRM.inp                                             -13.92453880694704     OK (   0.11 sec) 
    h2o_GRRM.inp                                                     1465.672454     OK (   0.56 sec) 
    C2H4_frozen_GRRM.inp                                      -13.92453880694704     OK (   0.11 sec) 
    h2o_frozen_GRRM.inp                                               872.278371     OK (   0.42 sec) 
    C2H4_SCINE.inp                                            -13.13721155240746     OK (   0.15 sec) 
    h2o_SCINE.inp                                                    1465.672454     OK (   0.57 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gpw-9 (199 of 269) done in 12.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QMMM/QS/regtest-gapw (200 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QMMM/QS/regtest-gapw
    C11H24-qmmmgapwall-gauss-0.inp                           -156.88271046728104     OK (   0.55 sec) 
    C11H24-qmmmgapw-gauss-0.inp                                   -27.7832577209         RUNTIME FAIL 
    H2O-qmmm-gapw-fdbg.inp                                    -16.93909155475012     OK (   2.59 sec) 
    H2O-qmmm-hfx.inp                                         -0.176043379384E+02     OK (   1.22 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QMMM/QS/regtest-gapw (200 of 269) done in 409.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-cdft-4-1 (201 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-cdft-4-1
    HeH-noconstraint.inp                                       -3.01067446615065     OK (   0.45 sec) 
    HeH-cdft-secant.inp                                        -2.43380161366964     OK (   0.66 sec) 
    HeH-cdft-broyden-bt1.inp                                   -2.43247404298219     OK (   1.06 sec) 
    HeH-cdft-broyden-bt2.inp                                   -2.43226496743129     OK (   1.04 sec) 
    HeH-cdft-broyden-bt1explicit.inp                           -2.43270786760092     OK (   0.76 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-cdft-4-1 (201 of 269) done in 10.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QMMM/QS/regtest-4 (202 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QMMM/QS/regtest-4
    crys_per_qmmm.inp                                          -0.08375440741138     OK (   0.70 sec) 
    crys_per_qmmm_anal.inp                                     -0.03306937253957     OK (   0.68 sec) 
    crys_per_qmmm_spln.inp                                     -0.03306936689277     OK (   0.72 sec) 
    crys_per_qmmm_none.inp                                     -0.08375440741161     OK (   0.38 sec) 
    acn-qmmm-re.inp                                           -14.78512402428119     OK (   0.26 sec) 
    acn-conn-1.inp                                           -291.88277948472705     OK (   0.53 sec) 
    wat_nacl.inp                                             -16.691503876246991     OK (   0.57 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QMMM/QS/regtest-4 (202 of 269) done in 12.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/TMC/regtest (203 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/TMC/regtest
    TMC_walltime.inp                                           0.711367119328203     OK (   2.01 sec) 
    TMC_1pot_H2ONH4.inp                                        0.203287689240221     OK (   0.05 sec) 
    TMC_prot_reorder.inp                                        4.77619108469895     OK (   0.34 sec) 
    TMC_atom_swap_test.inp                                     0.848959058760939     OK (   0.11 sec) 
    TMC_PT.inp                                                 0.550290511522455     OK (   0.06 sec) 
    TMC_NPT.inp                                                 4.41835270908907     OK (   0.13 sec) 
    TMC_NPT_2pot.inp                                            4.76828762873480     OK (   0.40 sec) 
    TMC_NPT_2pot_2.inp                                          4.76584261573345     OK (   0.34 sec) 
    TMC_NPT_2pot_PT.inp                                         4.78557083187417     OK (   0.17 sec) 
    TMC_sub_box.inp                                                            -     OK (   0.32 sec) 
    TMC_test_restart_0.inp                                     0.564755259411390     OK (   0.04 sec) 
    TMC_test_restart_1.inp                                     0.552180503387522     OK (   0.06 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/TMC/regtest (203 of 269) done in 16.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-1-1 (204 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-1-1
    Si_1000.inp                                              -0.170183162315E+03     OK (   0.07 sec) 
    pot_input.inp                                             0.427871243040E-01     OK (   0.02 sec) 
    pot_bond.inp                                              0.183201063777E-01     OK (   0.03 sec) 
    pot_bend.inp                                              0.639901811696E-02     OK (   0.03 sec) 
    pot_ub.inp                                                0.295925973407E-02     OK (   0.03 sec) 
    pot_tor.inp                                               0.118778830725E-01     OK (   0.03 sec) 
    pot_onfo.inp                                             -0.135101556757E-04     OK (   0.03 sec) 
    pot_onfo_elec.inp                                        -0.135101556757E-04     OK (   0.03 sec) 
    gmax.inp                                                 -0.108299222629E+01     OK (   0.04 sec) 
    argon_wildcard.inp                                       -0.209634929499E+00     OK (   0.04 sec) 
    argon_muc.inp                                            -0.417066334171E+00     OK (   0.29 sec) 
    argon_muc-r.inp                                          -0.419092358902E+00     OK (   0.30 sec) 
    argon.inp                                                -0.211229963864E+00     OK (   0.25 sec) 
    argon_npt.inp                                            -0.205974024480E+00     OK (   0.24 sec) 
    water_1.inp                                               0.374760458659E-02     OK (   0.40 sec) 
    water_1_res_1.inp                                         0.280676726224E-02     OK (   0.06 sec) 
    water_1_res_2.inp                                         0.906352439916E-02     OK (   0.06 sec) 
    water_1_res_3.inp                                         0.801094550498E-02     OK (   0.05 sec) 
    water_2.inp                                               0.268336530288E-02     OK (   0.35 sec) 
    water_2_rescaleF.inp                                      0.938701018854E+00     OK (   0.35 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-1-1 (204 of 269) done in 22.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-chi-1 (205 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-chi-1
    H2O-chi-gpw-1.inp                                               0.212696E+03     OK (   0.85 sec) 
    H2O-chi-gpw-2.inp                                               0.212696E+03     OK (   0.85 sec) 
    O2-uks-chi-gpw-1.inp                                            0.102402E+03     OK (   2.17 sec) 
    O2-uks-chi-gpw-2.inp                                            0.102402E+03     OK (   2.14 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-chi-1 (205 of 269) done in 11.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-14 (206 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-14
    argon-nve.inp                                            -0.174623742212E+00     OK (   0.25 sec) 
    argon-nose.inp                                           -0.169562375558E+00     OK (   0.27 sec) 
    argon-csvr.inp                                           -0.170032262039E+00     OK (   0.27 sec) 
    argon-gle.inp                                            -0.178882251343E+00     OK (   0.28 sec) 
    argon-gle_r.inp                                          -0.170320310333E+00     OK (   0.28 sec) 
    water_mm3.inp                                              0.003534941656640     OK (   0.01 sec) 
    lamol.inp                                                 0.808816509404E+00     OK (   0.41 sec) 
    imp_test_11.inp                                            0.804574647188983     OK (   0.01 sec) 
    imp_test_12.inp                                            0.804574647188983     OK (   0.01 sec) 
    imp_test_21.inp                                            0.804574647188983     OK (   0.01 sec) 
    imp_test_22.inp                                            0.804574647188983     OK (   0.01 sec) 
    opbend_test.inp                                            3.691532536434223     OK (   0.01 sec) 
    11_exvdw_12_exei.inp                                       1.750198649929874     OK (   0.01 sec) 
    11_exvdw_11_exei.inp                                      -3.230293212724743     OK (   0.01 sec) 
    12_exvdw_12_exei.inp                                       1.313453412771052     OK (   0.01 sec) 
    12_exvdw_12_exei_list_1.inp                               -3.667038449883563     OK (   0.01 sec) 
    12_exvdw_12_exei_list_1_check.inp                         -3.667038449883563     OK (   0.01 sec) 
    12_exvdw_12_exei_list_2.inp                                1.750198649929874     OK (   0.01 sec) 
    12_exvdw_12_exei_list_2_c.inp                              1.750198649929874     OK (   0.01 sec) 
    12_exvdw_12_exei_list_empty.inp                           -3.230293212724743     OK (   0.01 sec) 
    H2O-1-fues.inp                                             0.015367750775911     OK (   0.01 sec) 
    ignore.inp                                               -0.911636536623E-06     OK (   0.03 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-14 (206 of 269) done in 24.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-10 (207 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-10
    ar3_angvel_zero_000.inp                                  -0.189300330270E-03     OK (   0.05 sec) 
    ar3_angvel_zero_001.inp                                  -0.281894421237E-03     OK (   0.05 sec) 
    ar3_angvel_zero_002.inp                                  -0.187969911467E-03     OK (   0.04 sec) 
    water_2_angvel_zero_000.inp                               0.419276310080E-02     OK (   0.05 sec) 
    water_2_angvel_zero_001.inp                               0.434526284501E-02     OK (   0.06 sec) 
    water_2_angvel_zero_002.inp                               0.654998307196E-03     OK (   0.05 sec) 
    nh3-meta-0.inp                                            0.110355972496E+00     OK (   0.23 sec) 
    nh3-meta-1.inp                                            0.239548069118E-01     OK (   0.23 sec) 
    nh3-meta-2.inp                                            0.646119453289E-02     OK (   0.24 sec) 
    nh3-meta-3.inp                                            0.256487807803E-02     OK (   0.23 sec) 
    nh3-meta-4.inp                                            0.152944525814E-01     OK (   0.45 sec) 
    c60_pl_pl_angl1_restr.inp                                -0.148068455776E+02     OK (   0.45 sec) 
    c60_pl_pl_angl2_restr.inp                                -0.147676373113E+02     OK (   0.44 sec) 
    c60_meta_lagr.inp                                        -0.146982914564E+02     OK (   0.07 sec) 
    2gly_mtd_rp_dp_rmsd.inp                                  -0.286918916536E+00     OK (   0.35 sec) 
    2gly_mtd_rprmsd.inp                                      -0.283975150003E+00     OK (   0.35 sec) 
    2gly_mtd_dprmsd.inp                                      -0.287254064957E+00     OK (   0.35 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-10 (207 of 269) done in 20.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ot-refine (208 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ot-refine
    h2o_ot_refine_1.inp                                       -17.15555830623746     OK (   0.21 sec) 
    h2o_ot_refine_2.inp                                       -17.09533893327905     OK (   0.20 sec) 
    h2o_ot_refine_diis_1.inp                                  -17.16034285286430     OK (   0.23 sec) 
    h2o_ot_refine_diis_2.inp                                  -17.13286784415030     OK (   0.22 sec) 
    o2_ot_refine_1.inp                                        -31.50322326962599     OK (   0.34 sec) 
    o2_ot_refine_2.inp                                        -31.29867256671334     OK (   0.31 sec) 
    o2_ot_refine_diis_1.inp                                   -31.68975974949757     OK (   0.38 sec) 
    o2_ot_refine_diis_2.inp                                   -31.26277230138910     OK (   0.35 sec) 
    ethylene_l1_loc.inp                                         0.4063601640E+02     OK (   0.29 sec) 
    o2_ot_refine_roks.inp                                     -31.23722653728790     OK (   0.32 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ot-refine (208 of 269) done in 14.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-cdft-1 (209 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-cdft-1
    water-noconstraint.inp                                    -17.09249024668718     OK (   0.56 sec) 
    water-cdft-1.inp                                              7.980507208154     OK (   0.14 sec) 
    water-cdft-2.inp                                              7.980507208154     OK (   0.14 sec) 
    water-cdft-3.inp                                              7.980507208154     OK (   0.14 sec) 
    water-cdft-4.inp                                              7.980507208154     OK (   0.14 sec) 
    water-cdft-5.inp                                              7.980507208154     OK (   0.14 sec) 
    water-cdft-6.inp                                              7.980507208154     OK (   0.14 sec) 
    water-cdft-9.inp                                              9.993315307080     OK (   1.56 sec) 
    water-cdft-7.inp                                              7.895327942825     OK (   0.14 sec) 
    water-cdft-8.inp                                              7.980463707323     OK (   0.14 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-cdft-1 (209 of 269) done in 14.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QMMM/SE/regtest_2 (210 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QMMM/SE/regtest_2
    nh3_g4x6_excl_mm.inp                                     -0.913069017786E+01     OK (   0.32 sec) 
    nh3_g4x6_excl_qm.inp                                     -0.913127863162E+01     OK (   0.38 sec) 
    water_colv_excl_mm.inp                                   -0.128071776255E+02     OK (   0.37 sec) 
    water_colv_excl_qm.inp                                   -0.128078086386E+02     OK (   0.34 sec) 
    water_fixd_excl_mm.inp                                   -0.128094856912E+02     OK (   0.22 sec) 
    water_fixd_excl_qm.inp                                   -0.128087667071E+02     OK (   0.35 sec) 
    water_g3x3_excl_mm.inp                                   -0.128057061878E+02     OK (   0.26 sec) 
    water_g3x3_excl_qm.inp                                   -0.128090813557E+02     OK (   0.34 sec) 
    Si_tersoff_qmmm.inp                                     -3418.06809308961238     OK (   1.33 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QMMM/SE/regtest_2 (210 of 269) done in 13.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-mp2-1 (211 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-mp2-1
    H2O-01.inp                                               -76.263035235012367     OK (   1.83 sec) 
    Li.inp                                                    -7.442887463667668     OK (   2.56 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-mp2-1 (211 of 269) done in 8.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gapw-2 (212 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gapw-2
    Li-ROKS.inp                                                -7.33891040994163     OK (   0.36 sec) 
    NO2-ROKS.inp                                             -203.77833570926867     OK (   0.72 sec) 
    C-levelshift.inp                                          -37.44694658478254     OK (   0.39 sec) 
    H2-pbe-restart-run.inp                                     -0.60698327541570     OK (   1.15 sec) 
    H2-pbe-restart-rerun.inp                                   -0.60698327541576     OK (   0.32 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-gapw-2 (212 of 269) done in 9.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QMMM/QS/regtest-2-erf (213 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QMMM/QS/regtest-2-erf
    H2O-qmmm-gauss-14-geep-2.inp                              -12.90417644796692     OK (   0.09 sec) 
    H2O-qmmm-gauss-14-geep-3.inp                              -12.90712061196072     OK (   0.09 sec) 
    H2O-qmmm-gauss-14-geep-4.inp                              -12.90733560862244     OK (   0.09 sec) 
    H2O-qmmm-gauss-14-geep-5.inp                              -12.92642686633917     OK (   0.09 sec) 
    H2O-qmmm-gauss-14-geep-6.inp                              -12.92230602230403     OK (   0.09 sec) 
    H2O-qmmm-gauss-14-geep-7.inp                              -12.91849696653664     OK (   0.09 sec) 
    H2O-qmmm-gauss-14-geep-8.inp                              -12.91621682584685     OK (   0.10 sec) 
    H2O-qmmm-gauss-14-geep-9.inp                              -12.91437166178600     OK (   0.10 sec) 
    H2O-qmmm-gauss-14-geep-10.inp                             -12.91328069126081     OK (   0.10 sec) 
    H2O-qmmm-gauss-14-geep-11.inp                             -12.91297474165068     OK (   0.10 sec) 
    H2O-qmmm-gauss-14-geep-12.inp                             -12.91332340555361     OK (   0.12 sec) 
    H2O-qmmm-gauss-14-geep-13.inp                             -12.91325023093564     OK (   0.16 sec) 
    H2O-qmmm-gauss-14-geep-14.inp                             -12.91299456139047     OK (   0.29 sec) 
    H2O-qmmm-gauss-14-geep-15.inp                             -12.91325018773841     OK (   1.49 sec) 
    H2O-qmmm-gauss-14-geep-16.inp                             -12.91325925146546     OK (   1.44 sec) 
    H2O-qmmm-gauss-14-geep-17.inp                             -12.91336718382166     OK (   1.83 sec) 
    H2O-qmmm-gauss-14-geep-18.inp                             -12.91336753631511     OK (   2.12 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QMMM/QS/regtest-2-erf (213 of 269) done in 26.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-md-lgvregion (214 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-md-lgvregion
    langevin_regions-1.inp                                    -34.28350497029996     OK (   0.36 sec) 
    langevin_regions-2.inp                                    -34.29678091854696     OK (   0.37 sec) 
    langevin_regions-3.inp                                    -34.28350497029996     OK (   0.36 sec) 
    langevin_regions-4.inp                                    -34.28727330165907     OK (   0.38 sec) 
    langevin_regions-5.inp                                    -34.36743843099325     OK (   0.63 sec) 
    langevin_regions-6.inp                                    -34.36335813030995     OK (   0.62 sec) 
    langevin_regions-7.inp                                    -34.37404120268137     OK (   0.63 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-md-lgvregion (214 of 269) done in 11.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QMMM/QS/regtest-2-swave (215 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QMMM/QS/regtest-2-swave
    H2O-qmmm-gauss-14-geep-2.inp                              -12.90734521130709     OK (   0.09 sec) 
    H2O-qmmm-gauss-14-geep-3.inp                              -12.91283408329913     OK (   0.09 sec) 
    H2O-qmmm-gauss-14-geep-4.inp                              -12.91058208430418     OK (   0.09 sec) 
    H2O-qmmm-gauss-14-geep-5.inp                              -12.94682754743667     OK (   0.09 sec) 
    H2O-qmmm-gauss-14-geep-6.inp                              -12.92452860733718     OK (   0.09 sec) 
    H2O-qmmm-gauss-14-geep-7.inp                              -12.92123918724425     OK (   0.10 sec) 
    H2O-qmmm-gauss-14-geep-8.inp                              -12.91960951301941     OK (   0.10 sec) 
    H2O-qmmm-gauss-14-geep-9.inp                              -12.91867786991167     OK (   0.10 sec) 
    H2O-qmmm-gauss-14-geep-10.inp                             -12.91834967974590     OK (   0.10 sec) 
    H2O-qmmm-gauss-14-geep-11.inp                             -12.91820135888606     OK (   0.11 sec) 
    H2O-qmmm-gauss-14-geep-12.inp                             -12.91847144760650     OK (   0.12 sec) 
    H2O-qmmm-gauss-14-geep-13.inp                             -12.91841635717047     OK (   0.13 sec) 
    H2O-qmmm-gauss-14-geep-14.inp                             -12.91812153532482     OK (   0.15 sec) 
    H2O-qmmm-gauss-14-geep-15.inp                             -12.91839103491836     OK (   0.20 sec) 
    H2O-qmmm-gauss-14-geep-16.inp                             -12.91855954617378     OK (   0.29 sec) 
    H2O-qmmm-gauss-14-geep-17.inp                             -12.91861259602524     OK (   0.47 sec) 
    H2O-qmmm-gauss-14-geep-18.inp                             -12.91839462799581     OK (   4.30 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QMMM/QS/regtest-2-swave (215 of 269) done in 24.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-8 (216 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-8
    G87.inp                                                  -0.145433971013E+01     OK (   0.77 sec) 
    G87_2.inp                                                -0.145433971013E+01     OK (   0.77 sec) 
    G96.inp                                                  -0.136974966200E+01     OK (   0.77 sec) 
    G96_ei_scale.inp                                         -0.145768067252E+01     OK (   0.77 sec) 
    water.inp                                                -0.217671791223E-04     OK (   0.39 sec) 
    water_vel.inp                                             0.326955141887E-03     OK (   0.38 sec) 
    water_2.inp                                               0.210987116850E-02     OK (   0.38 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-8 (216 of 269) done in 13.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-cdft-2 (217 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-cdft-2
    HeH-noconstraint.inp                                       -3.01067446615065     OK (   0.45 sec) 
    He+-noconstraint.inp                                       -2.05007934458372     OK (   0.10 sec) 
    H-noconstraint.inp                                         -0.45734465780296     OK (   0.11 sec) 
    HeH-cdft-1.inp                                                1.200733561962     OK (   0.12 sec) 
    HeH-cdft-2.inp                                                1.599542796625     OK (   0.12 sec) 
    HeH-cdft-3.inp                                                1.415849431284     OK (   0.11 sec) 
    HeH-cdft-4.inp                                                1.707100731286     OK (   0.12 sec) 
    HeH-cdft-9.inp                                                0.000000000000     OK (   0.14 sec) 
    HeH-cdft-5.inp                                               0.1451730892931     OK (   0.25 sec) 
    HeH-cdft-6.inp                                               0.1451730892931     OK (   0.25 sec) 
    HeH-cdft-7.inp                                               0.1451730892931     OK (   0.25 sec) 
    HeH-cdft-8.inp                                                1.415849431284     OK (   0.12 sec) 
    HeH-cdft-10.inp                                              -0.000000000000     OK (   0.13 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-cdft-2 (217 of 269) done in 16.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-almo-eda (218 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-almo-eda
    almo-eda-x.inp                                           -85.963743073058538     OK (   2.86 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-almo-eda (218 of 269) done in 5.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-gauss (219 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-gauss
    gsscs-gsscs.inp                                           -0.157193249321371     OK (   0.01 sec) 
    gss-gsscs.inp                                             -0.178953914220066     OK (   0.01 sec) 
    gss-gss.inp                                               -0.141427140569007     OK (   0.01 sec) 
    gss-pntcs.inp                                             -0.166636417376163     OK (   0.01 sec) 
    pntcs-gsscs.inp                                           -0.206348926910702     OK (   0.01 sec) 
    pntcs-pntcs.inp                                           -0.202570939121215     OK (   0.01 sec) 
    pnt-gsscs.inp                                             -0.213789292944910     OK (   0.01 sec) 
    pnt-gss.inp                                               -0.191065289715061     OK (   0.01 sec) 
    pnt-pntcs.inp                                             -0.206857725628395     OK (   0.01 sec) 
    pnt-pnt.inp                                               -0.205901899421172     OK (   0.01 sec) 
    gcd.gcd.inp                                               -0.237489897094127     OK (   0.01 sec) 
    gcd.pcd.inp                                               -0.210803365501400     OK (   0.01 sec) 
    gc_.gcd.inp                                               -0.195304427242750     OK (   0.01 sec) 
    gc_.gq_.inp                                               -0.240496263356152     OK (   0.01 sec) 
    gc_.pcd.inp                                               -0.186788602367862     OK (   0.01 sec) 
    g_d.g_d.inp                                                0.002890736790409     OK (   0.01 sec) 
    g_d.p_d.inp                                                0.001676117356686     OK (   0.01 sec) 
    pcd.gcd.inp                                               -0.210803365501400     OK (   0.01 sec) 
    pcd.pcd.inp                                               -0.247802765044786     OK (   0.01 sec) 
    pc_.gcd.inp                                               -0.186788602367862     OK (   0.01 sec) 
    pc_.gq_.inp                                               -0.212546527552354     OK (   0.01 sec) 
    pc_.pcd.inp                                               -0.190337985083343     OK (   0.01 sec) 
    pc_.pq_.inp                                               -0.251871329336476     OK (   0.01 sec) 
    p_d.g_d.inp                                                0.001676117356686     OK (   0.01 sec) 
    p_d.p_d.inp                                                0.003912081049702     OK (   0.01 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-gauss (219 of 269) done in 25.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/SE/regtest-3-3 (220 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/SE/regtest-3-3
    wfn_ex1.inp                                              -636.12635377881475     OK (   0.82 sec) 
    wfn_ex2.inp                                              -636.12635360966658     OK (   0.77 sec) 
    wfn_ex3.inp                                              -636.12635356503165     OK (   0.89 sec) 
    wfn_ex4.inp                                              -636.12635359100204     OK (   0.98 sec) 
    H2O-4.inp                                                -636.04298707892951     OK (   1.57 sec) 
    LiH.inp                                                    1.04528094398E+01     OK (   0.18 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/SE/regtest-3-3 (220 of 269) done in 12.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-epr-2 (221 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-epr-2
    NO2-EPR-1.inp                                                  -0.346227E-02     OK (   3.49 sec) 
    NO2-EPR-2.inp                                                  -0.252508E-02     OK (   1.15 sec) 
    NO2-EPR-3.inp                                                  -0.358442E-02     OK (   1.74 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-epr-2 (221 of 269) done in 11.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ot-1-vib (222 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ot-1-vib
    H2O-VIB-MS-INT-1.inp                                                0.010078     OK (   0.47 sec) 
    H2O-VIB-MS-INT-2.inp                                                0.010078     OK (   0.46 sec) 
    vib-mixed.inp                                                    2160.693948     OK (   1.20 sec) 
    dip-mixed.inp                                            -17.248506334913035     OK (   0.35 sec) 
    vib-int-mixed.inp                                                2284.489403     OK (   4.24 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ot-1-vib (222 of 269) done in 12.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-elpa-qr (223 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-elpa-qr
    si128-elpa.inp                                              0.24150048519605     OK (   0.87 sec) 
    si128-elpa-qr.inp                                           0.24150048519605     OK (   0.86 sec) 
    si128-elpa-qr-unsafe.inp                                    0.24150048519605     OK (   0.86 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-elpa-qr (223 of 269) done in 7.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-all-electron (224 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-all-electron
    H2O-xrd.inp                                                    -9.9999991403     OK (   0.50 sec) 
    H2O-rhotot-cube.inp                                            -9.9999990366     OK (   0.58 sec) 
    NO2-rhotot-cube.inp                                            -1.0000002244     OK (   1.04 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-all-electron (224 of 269) done in 6.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-hybrid-1 (225 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-hybrid-1
    H2O-hybrid-bhandh.inp                                     -75.90482120088576     OK (   0.69 sec) 
    H2O-hybrid-bhandhlyp.inp                                  -76.33558053104156     OK (   0.69 sec) 
    H2O-hybrid-pbe0.inp                                       -76.31995335312666     OK (   0.71 sec) 
    H2O-hybrid-b3lyp.inp                                      -76.37338940401851     OK (   0.69 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-hybrid-1 (225 of 269) done in 8.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/FARMING/regtest-1 (226 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/FARMING/regtest-1
    farming-1.inp                                                              -     OK (   0.40 sec) 
    farming-2.inp                                                              -     OK (   0.13 sec) 
    farming-3.inp                                                              -     OK (   0.20 sec) 
    farming-4.inp                                                              -     OK (   0.40 sec) 
    farming-5.inp                                                              -     OK (   0.43 sec) 
    farming-6.inp                                                              -     OK (   0.17 sec) 
    farming-7.inp                                                              -     OK (   0.17 sec) 
    farming-8.inp                                                              -     OK (   0.37 sec) 
    farming-9.inp                                                              -     OK (   0.05 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/FARMING/regtest-1 (226 of 269) done in 11.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/TMC/regtest_ana_post_proc (227 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/TMC/regtest_ana_post_proc
    TMC_ana_create_traj_without_ana.inp                                        -     OK (   0.14 sec) 
    TMC_ana_density.inp                                        0.139659294002160     OK (   0.03 sec) 
    TMC_ana_G_R.inp                                       5.104480621406847E-003     OK (   0.04 sec) 
    TMC_ana_dip_cl.inp                                                         -     OK (   0.03 sec) 
    TMC_ana_deviation.inp                                      0.744766708798458     OK (   0.03 sec) 
    TMC_ana_all.inp                                            0.744766708798458     OK (   0.07 sec) 
    TMC_ana_extend_trajectory.inp                                              -     OK (   0.15 sec) 
    TMC_ana_restart.inp                                        0.735289010324387     OK (   0.06 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/TMC/regtest_ana_post_proc (227 of 269) done in 9.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/FE/regtest-1 (228 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/FE/regtest-1
    Solv_alch_chng.inp                                       -0.736767743388E+01     OK (   1.18 sec) 
    Solv_alch_chng_dist.inp                                  -0.736767743388E+01     OK (   1.18 sec) 
    Solv_alch_chng_simpl.inp                                 -0.736767743388E+01     OK (   1.18 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/FE/regtest-1 (228 of 269) done in 7.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-9 (229 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-9
    H2O-32_NVT_CSVR_globF.inp                                -0.594494369558E+00     OK (   0.14 sec) 
    H2O-32_NVT_CSVR_glob.inp                                 -0.606158760439E+00     OK (   0.09 sec) 
    H2O-32_NVT_CSVR_globR.inp                                -0.594494370364E+00     OK (   0.08 sec) 
    H2O-32_NVT_CSVR_massF.inp                                -0.403115665698E+00     OK (   0.15 sec) 
    H2O-32_NVT_CSVR_mass.inp                                 -0.441280362084E+00     OK (   0.11 sec) 
    H2O-32_NVT_CSVR_massR.inp                                -0.403115665698E+00     OK (   0.09 sec) 
    H2O-32_NVT_CSVR_molF.inp                                 -0.606477300601E+00     OK (   0.15 sec) 
    H2O-32_NVT_CSVR_mol.inp                                  -0.608903932690E+00     OK (   0.09 sec) 
    H2O-32_NVT_CSVR_molR.inp                                 -0.606477301121E+00     OK (   0.08 sec) 
    H2O-32_NPT_CVSR.inp                                      -0.599486060226E+00     OK (   0.10 sec) 
    H2O-32_NPT_CVSR_R.inp                                    -0.603458129778E+00     OK (   0.08 sec) 
    H2O-32_NPT_CVSR_NOSE.inp                                 -0.598703932963E+00     OK (   0.10 sec) 
    H2O-32_NPT_CVSR_NOSE_R.inp                               -0.609158139561E+00     OK (   0.09 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-9 (229 of 269) done in 15.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ot-refine-3 (230 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ot-refine-3
    h2o_ot_lwdn_on_the_fly_l1.inp                             -17.13045715683763     OK (   0.16 sec) 
    h2o_ot_poly_on_the_fly_l1.inp                             -17.13045715683762     OK (   0.18 sec) 
    o2_ot_lwdn_on_the_fly_l1.inp                              -31.70815200232900     OK (   0.25 sec) 
    o2_ot_poly_on_the_fly_l1.inp                              -31.70815200232900     OK (   0.25 sec) 
    h2o_ot_refine_3.inp                                       -17.08884672065213     OK (   0.12 sec) 
    h2o_ot_refine_4.inp                                       -17.11857283464189     OK (   0.11 sec) 
    o2_ot_refine_3.inp                                        -31.60858514413052     OK (   0.17 sec) 
    o2_ot_refine_4.inp                                        -31.58768162895350     OK (   0.14 sec) 
    h2o_ot_precond_1.inp                                      -16.05766867329443     OK (   0.07 sec) 
    h2o_ot_precond_2.inp                                      -16.06790080254975     OK (   0.07 sec) 
    h2o_ot_precond_3.inp                                      -16.02559849783371     OK (   0.08 sec) 
    h2o_ot_precond_4.inp                                      -15.85782186391532     OK (   0.07 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ot-refine-3 (230 of 269) done in 14.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-11 (231 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-11
    H2O-32_NVT_CSVR_gen1.inp                                 -0.609208076083E+00     OK (   0.08 sec) 
    H2O-32_NVT_CSVR_gen2.inp                                 -0.532133592588E+00     OK (   0.08 sec) 
    H2O-32_NVT_CSVR_gen3.inp                                 -0.500113893497E+00     OK (   0.08 sec) 
    H2O-32_NVT_NOSE_gen_noCNS0.inp                           -0.492823650978E+00     OK (   0.08 sec) 
    H2O-32_NVT_CSVR_gen_noCNS1.inp                           -0.509272888286E+00     OK (   0.09 sec) 
    H2O-32_NVT_CSVR_gen_noCNS1_R.inp                         -0.458244617541E+00     OK (   0.08 sec) 
    H2O-32_NVT_CSVR_gen_noCNS2.inp                           -0.505086327342E+00     OK (   0.09 sec) 
    H2O-32_NVT_CSVR_gen_noCNS2_R.inp                         -0.448996689945E+00     OK (   0.08 sec) 
    H2O-32_NVT_NOSE_gen_noCNS1.inp                           -0.495791635301E+00     OK (   0.09 sec) 
    H2O-32_NVT_NOSE_gen_noCNS1_R.inp                         -0.494111874054E+00     OK (   0.08 sec) 
    H2O-32_NVT_NOSE_gen_noCNS2.inp                           -0.484511068410E+00     OK (   0.09 sec) 
    H2O-32_NVT_NOSE_gen_noCNS2_R.inp                         -0.470407397710E+00     OK (   0.08 sec) 
    H2O-32_NVT_CSVR_gen_noCNS3.inp                           -0.505086327342E+00     OK (   0.08 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-11 (231 of 269) done in 15.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-as (232 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-as
    h2o.inp                                                   -17.12434837130650     OK (   0.43 sec) 
    be.inp                                                    -14.49107600944331     OK (   1.64 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-as (232 of 269) done in 5.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-rtp-1 (233 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-rtp-1
    H2plus-rtp.inp                                             -0.52809706564988     OK (   0.48 sec) 
    H2plus-rtp-1.inp                                           -0.52809706564988     OK (   0.22 sec) 
    H2-rtp.inp                                                 -0.90223968349591     OK (   0.36 sec) 
    H2-emd.inp                                               -0.902240019418E+00     OK (   0.44 sec) 
    H2plus-emd-1.inp                                         -0.650541653984E+00     OK (   0.31 sec) 
    H2plus-emd.inp                                           -0.640455127882E+00     OK (   0.51 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-rtp-1 (233 of 269) done in 9.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-13 (234 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-13
    pc-222.inp                                               -0.176219641248E+02     OK (   1.45 sec) 
    check_ex_14.inp                                            0.005020140884419     OK (   0.02 sec) 
    test_ex_14.inp                                             0.005020140884419     OK (   0.02 sec) 
    si_muc_cell_opt.inp                                            -2.7222286209     OK (   0.02 sec) 
    H2O2_auto_excl.inp                                         1.344430914415782     OK (   0.01 sec) 
    H2O2_topo_excl.inp                                         1.351188670996930     OK (   0.01 sec) 
    SF6_auto_excl.inp                                          0.036554090374405     OK (   0.01 sec) 
    SF6_topo_excl.inp                                          0.050504879801888     OK (   0.01 sec) 
    Pt_1H2O_eam_tersoff.inp                                   -0.323317211983553     OK (   0.01 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-13 (234 of 269) done in 11.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-nmr-3 (235 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-nmr-3
    ch2o-nmr-nics-1.inp                                             0.189640E+04     OK (   1.39 sec) 
    h2o-nmr-nics-1.inp                                              0.624978E+02     OK (   0.87 sec) 
    no-gapw-nics.inp                                                0.165243E+05     OK (   0.68 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-nmr-3 (235 of 269) done in 7.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/NEB/regtest-2 (236 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/NEB/regtest-2
    2gly_DIIS-OEP-NEB.inp                                      -1.27851383604437     OK (   0.54 sec) 
    2gly_DIIS-NEB.inp                                          -2.62726002521101     OK (   0.30 sec) 
    2gly_DIIS-SD-NEB.inp                                       -0.92697352460278     OK (   0.24 sec) 
    2gly_DIIS-SD-2.inp                                         -1.06490775790900     OK (   0.31 sec) 
    2gly_DIIS-DNEB.inp                                         -1.91989337360656     OK (   0.29 sec) 
    2gly_DIIS-SM.inp                                            1.75820641299267     OK (   0.29 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/NEB/regtest-2 (236 of 269) done in 9.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-cdft-3-1 (237 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-cdft-3-1
    HeH-noconstraint.inp                                       -3.01067446615065     OK (   0.44 sec) 
    HeH-cdft-state-1.inp                                          0.048406444556     OK (   0.60 sec) 
    HeH-cdft-state-2-reversed.inp                                -1.819391902441     OK (   0.66 sec) 
    HeH-mixed-cdft-reversed-1.inp                               616.641603573928     OK (   0.23 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-cdft-3-1 (237 of 269) done in 7.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-mom-1 (238 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-mom-1
    h2o_pbe_gs.inp                                            -17.22362524418272     OK (   0.29 sec) 
    h2o_pbe_mom_s1.inp                                        -16.95846444426297     OK (   0.29 sec) 
    h2o_pbe_mom_s2.inp                                        -16.85959056543650     OK (   0.31 sec) 
    h2o_pbe_mom_s3.inp                                        -16.81975343065703     OK (   0.28 sec) 
    h2o_pbe_t1.inp                                            -16.96729857610812     OK (   0.34 sec) 
    h2o_pbe_mom_t2.inp                                        -16.87080862224983     OK (   0.28 sec) 
    h2o_pbe_mom_t3.inp                                        -16.82720533371021     OK (   0.28 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-mom-1 (238 of 269) done in 9.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/NEB/regtest-1 (239 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/NEB/regtest-1
    2gly_B-NEB.inp                                             -0.25722568775293     OK (   0.54 sec) 
    2gly_CI-NEB.inp                                            -0.18925537289845     OK (   0.54 sec) 
    2gly_EB-NEB.inp                                            49.32408422891269     OK (   0.52 sec) 
    2gly_IT-NEB.inp                                             0.38518828458659     OK (   0.48 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/NEB/regtest-1 (239 of 269) done in 6.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-pao-3 (240 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-pao-3
    He_ref.inp                                                -2.889334869153457     OK (   0.20 sec) 
    He_pao_initguess_exp.inp                                  -2.888972913350901     OK (   0.12 sec) 
    He_pao_initguess_fock.inp                                 -2.888972913350901     OK (   0.17 sec) 
    He_pao_initguess_rotinv.inp                               -2.888972913350901     OK (   0.12 sec) 
    He_pao_initguess_gth.inp                                  -2.888972913350901     OK (   0.12 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-pao-3 (240 of 269) done in 6.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/optimize_input/regtest-1 (241 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/optimize_input/regtest-1
    argon-ref.inp                                                              -     OK (   0.04 sec) 
    driver.inp                                            0.1072347063760515E+03     OK (   0.15 sec) 
    driver-restart.inp                                    0.1076965059321602E+03     OK (   0.26 sec) 
    driver-stride.inp                                     0.1072343388958499E+03     OK (   0.12 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/optimize_input/regtest-1 (241 of 269) done in 6.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-spin-spin-1 (242 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-spin-spin-1
    ch4-gapw-issc-1.inp                                                        -     OK (   0.38 sec) 
    ch4-gapw-issc-2.inp                                   0.1124131341947752E+01     OK (   0.45 sec) 
    no-gapw-issc-1.inp                                    0.2411390354957336E+03     OK (   0.49 sec) 
    nh3-issc-op-1.inp                                     0.1840828423510560E+02     OK (   0.17 sec) 
    ch4-gapw-issc-pso-1.inp                                         0.386542E+01     OK (   0.37 sec) 
    he-polar-1.inp                                                  0.136258E+02     OK (   0.13 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-spin-spin-1 (242 of 269) done in 9.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-properties/resp (243 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-properties/resp
    CH3OH_nonperiodic.inp                                               4.418290     OK (   0.15 sec) 
    CH3OH_periodic.inp                                                  2.456029     OK (   0.15 sec) 
    graphite.inp                                                       -1.073313     OK (   0.36 sec) 
    CH3OH_periodic_repeat.inp                                          -4.871712     OK (   0.15 sec) 
    graphite_REPEAT.inp                                                 0.006058     OK (   0.36 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-properties/resp (243 of 269) done in 7.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-nmr-2 (244 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-nmr-2
    He_nmr_full.inp                                                 0.198894E+03     OK (   1.58 sec) 
    he2_bug_disp.inp                                                0.144732E+03     OK (   0.44 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-nmr-2 (244 of 269) done in 5.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/SE/regtest-3-1 (245 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/SE/regtest-3-1
    H2O-MNDO-2.inp                                           -351.42145109555821     OK (   0.09 sec) 
    H-0.inp                                                   -0.319258384771667     OK (   0.04 sec) 
    H2-0.inp                                                  -0.993280881213762     OK (   0.07 sec) 
    H2.inp                                                    -0.037305167769230     OK (   0.05 sec) 
    H2O-MNDO.inp                                             -12.913048351744976     OK (   0.30 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/SE/regtest-3-1 (245 of 269) done in 6.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-field (246 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-field
    efield.inp                                                                 -     OK (   0.08 sec) 
    dfield.inp                                                                 -     OK (   0.05 sec) 
    efield_md.inp                                             0.374760458659E-02     OK (   0.35 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-field (246 of 269) done in 4.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/FE/regtest-3 (247 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/FE/regtest-3
    Solv_alch_chng.inp                                       -0.729721409708E+01     OK (   1.22 sec) 
    Solv_alch_chng_res.inp                                   -0.714137181196E+01     OK (   0.77 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/FE/regtest-3 (247 of 269) done in 5.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-optbas (248 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-optbas
    H2O-ref.inp                                               -17.02896604845323     OK (   0.35 sec) 
    opt-1.inp                                                     -.46916008E+03     OK (   0.89 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-optbas (248 of 269) done in 5.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-elpa (249 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-elpa
    H2O-6.inp                                                 -17.14603641519600     OK (   0.12 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-elpa (249 of 269) done in 2.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-linearscaling (250 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-linearscaling
    test-shrt.inp                                                              -     OK (   0.17 sec) 
    w3-filter.inp                                             -51.14051793253209     OK (   0.33 sec) 
    w3-filter-2.inp                                           -78.30555080313516     OK (   0.11 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-linearscaling (250 of 269) done in 4.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/SWARM/regtest-glbopt-1 (251 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/SWARM/regtest-glbopt-1
    LJ10_minhop_1.inp                                            -0.26595092E-01     OK (   0.17 sec) 
    LJ10_minhop_2.inp                                            -0.28421861E-01     OK (   0.10 sec) 
    LJ10_mincrawl_1.inp                                          -0.28421945E-01     OK (   4.04 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/SWARM/regtest-glbopt-1 (251 of 269) done in 8.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/TAMC/regtest (252 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/TAMC/regtest
    dimer.inp                                                -31.336010759800828     OK (   1.61 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/TAMC/regtest (252 of 269) done in 3.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS (253 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS
    C.inp                                                      -5.33863059845550     OK (   1.08 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS (253 of 269) done in 3.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/NEB/regtest-3 (254 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/NEB/regtest-3
    2gly_IT-NEB.inp                                            -0.25218198664306     OK (   0.46 sec) 
    2gly_IT-NEB-res.inp                                         0.38518828458658     OK (   0.46 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/NEB/regtest-3 (254 of 269) done in 4.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-lsroks (255 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-lsroks
    O2.inp                                                    -31.43642997434282     OK (   0.49 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-lsroks (255 of 269) done in 3.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QMMM/QS/regtest-lrigpw (256 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QMMM/QS/regtest-lrigpw
    C11H24-qmmm-gauss-0-lrigpw.inp                            -28.00745026097989     OK (   0.51 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QMMM/QS/regtest-lrigpw (256 of 269) done in 2.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/FE/regtest-2 (257 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/FE/regtest-2
    Solv_alch_chng.inp                                       -0.732003926645E+01     OK (   0.72 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/FE/regtest-2 (257 of 269) done in 3.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-fftw (258 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-fftw
    H2-big-1.inp                                             -28.149134408985855     OK (   0.30 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-fftw (258 of 269) done in 2.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/ATOM/regtest-libxc (259 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/ATOM/regtest-libxc
    He_4.inp                                                     -1.344281337758     OK (   0.01 sec) 
    C_tpss_libxc.inp                                            -37.642908568791     OK (   0.15 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/ATOM/regtest-libxc (259 of 269) done in 3.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-plumed2 (260 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-plumed2
    water.inp                                                 -0.000549916245559     OK (   0.06 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-plumed2 (260 of 269) done in 2.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-sto (261 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-sto
    H2O_t1.inp                                                -75.65968909945707     OK (   1.26 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-sto (261 of 269) done in 3.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ri-laplace-mp2-cubic (262 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ri-laplace-mp2-cubic
    RI_laplace_cubic_MP2_H2O.inp                             -17.006591086720057     OK (   1.59 sec) 
    RI_laplace_cubic_MP2_CH3.inp                              -7.262098964944008     OK (   1.95 sec) 
    RI_laplace_cubic_MP2_CH3_svd.inp                          -7.262098964944002     OK (   1.94 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-ri-laplace-mp2-cubic (262 of 269) done in 10.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-dm-ls-scf-4 (263 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-dm-ls-scf-4
    H2O-dft-ls-DEFAULTS.inp                                  -17.031737705912363     OK (   0.19 sec) 
    H2O-dft-ls-NEWTONSCHULZ.inp                              -17.031737705912363     OK (   0.19 sec) 
    H2O-dft-ls-PROOT3.inp                                    -17.031737715859993     OK (   0.20 sec) 
    H2O-dft-ls-PROOT4.inp                                    -17.031737702677937     OK (   0.20 sec) 
    H2O-dft-ls-PROOT5.inp                                    -17.031737600352223     OK (   0.20 sec) 
    H2O-dft-ls-NEWTONSCHULZ3.inp                             -17.031737706156235     OK (   0.19 sec) 
    H2O-dft-ls-NEWTONSCHULZ4.inp                             -17.031737706156239     OK (   0.19 sec) 
    H2O-dft-ls-NEWTONSCHULZ5.inp                             -17.031737706156239     OK (   0.19 sec) 
    H2O-dft-ls-NEWTONSCHULZ6.inp                             -17.031737706156157     OK (   0.20 sec) 
    H2O-dft-ls-NEWTONSCHULZ7.inp                             -17.031737706162673     OK (   0.19 sec) 
    H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp                    -17.031737705912352     OK (   0.19 sec) 
    H2O-dft-ls-SUBMATRIX-NS.inp                              -17.031737705912363     OK (   0.19 sec) 
    H2O-dft-ls-SUBMATRIX-NS3.inp                             -17.031737706156235     OK (   0.19 sec) 
    H2O-dft-ls-SUBMATRIX-DIRECT.inp                          -17.031737706156232     OK (   0.19 sec) 
    H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp                    -17.031737706156235     OK (   0.19 sec) 
    H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp             -17.031737706156239     OK (   0.19 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-dm-ls-scf-4 (263 of 269) done in 19.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-almo-trustr (264 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-almo-trustr
    BN-cg.inp                                               -101.701385725784448     OK (   2.06 sec) 
    FHchain-dogleg.inp                                       -99.282984855903379     OK (   6.95 sec) 
    water-ionic-md-cauchy.inp                                -33.942337065602501     OK (   1.42 sec) 
    ice-block-diag-trustr.inp                               -137.557304501045309     OK (   3.91 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-almo-trustr (264 of 269) done in 20.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-nlmo (265 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-nlmo
    pipek_C6H6.inp                                                177.2020586603     OK (   2.84 sec) 
    Si-nlmos.inp                                                  118.5296581662     OK (   2.71 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-nlmo (265 of 269) done in 8.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-hfx-ri (266 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-hfx-ri
    H2O-hfx-coulomb.inp                                       -75.93799524361398     OK (   2.54 sec) 
    H2O-hfx-identity.inp                                      -75.70775582867789     OK (   1.74 sec) 
    H2O-hfx-periodic-ri-truncated.inp                         -66.83226303460303     OK (   2.73 sec) 
    H2O-hybrid-b3lyp.inp                                      -76.15358900493852     OK (   0.39 sec) 
    CH-hfx-ri-mo.inp                                          -37.91967383839850     OK (   0.49 sec) 
    CH-hfx-ri-rho.inp                                         -38.26006228355826     OK (   2.82 sec) 
    CH3-ADMM.inp                                               -7.36918928538342     OK (   1.89 sec) 
    CH3-hfx-converged.inp                                      -7.21317273073604     OK (   6.04 sec) 
    Ne-hybrid-periodic-shortrange.inp                        -772.82989949203579     OK (   5.96 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-hfx-ri (266 of 269) done in 35.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-gal19 (267 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-gal19
    test_gal.inp                                              -2.717713309171637     OK (   0.65 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/Fist/regtest-gal19 (267 of 269) done in 2.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/NNP/regtest-1 (268 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/NNP/regtest-1
    H2O-64_NNP_MD.inp                                         0.375124218267E+04     OK (   0.82 sec) 
    H2O_C-NNP_MD.inp                                          0.586488095231E+02     OK (   0.40 sec) 
    H2O-64_C-NNP_MD.inp                                       0.375124235844E+04     OK (   0.98 sec) 
    H2O-64_C-NNP_MD-NpT-numeric.inp                           0.375124841615E+04     OK (   4.09 sec) 
    H2O-64_C-NNP_biased_MD.inp                                0.375124232248E+04     OK (   1.02 sec) 
    H2O-64_C-NNP_biased_MD_restart.inp                        0.375124124406E+04     OK (   1.01 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/NNP/regtest-1 (268 of 269) done in 16.00 sec
Starting regression tests in /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-as-1 (269 of 269)
>>> /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-as-1
    h2_gapw_2-2.inp                                            -1.12703481947359     OK (   0.92 sec) 
    h2_gapw_2-2.inp                                                   4.08762365     OK (   0.92 sec) 
    h2_gapw_2-3.inp                                            -1.12703481947359     OK (   1.00 sec) 
    h2_gapw_2-3.inp                                                   6.34129968     OK (   1.00 sec) 
    h2_gapw_2-4.inp                                            -1.12703481947359     OK (   1.10 sec) 
    h2_gapw_2-4.inp                                                  10.57997133     OK (   1.10 sec) 
    h2_gapw_pp_2-2.inp                                         -1.12609343153656     OK (   0.93 sec) 
    h2_gapw_pp_2-2.inp                                                4.08439200     OK (   0.92 sec) 
    h2_gapw_pp_2-3.inp                                         -1.12609343153656     OK (   1.00 sec) 
    h2_gapw_pp_2-3.inp                                                6.33490411     OK (   1.00 sec) 
    h2_gapw_pp_2-4.inp                                         -1.12609343153656     OK (   1.11 sec) 
    h2_gapw_pp_2-4.inp                                               10.58497448     OK (   1.11 sec) 
    h2_gpw_pp_2-2.inp                                          -1.12622646044782     OK (   0.64 sec) 
    h2_gpw_pp_2-2.inp                                                 4.08480362     OK (   0.64 sec) 
    h2_gpw_pp_2-3.inp                                          -1.12622646044782     OK (   0.71 sec) 
    h2_gpw_pp_2-3.inp                                                 6.33542725     OK (   0.72 sec) 
    h2_gpw_pp_2-4.inp                                          -1.12622646044782     OK (   0.82 sec) 
    h2_gpw_pp_2-4.inp                                                10.58532335     OK (   0.82 sec) 
    h2o_gapw_2-2.inp                                          -76.01197041050624     OK (   1.34 sec) 
    h2o_gapw_2-2.inp                                                 77.48403361     OK (   1.36 sec) 
    ch2_gapw_2-3.inp                                          -38.91914381184155     OK (   2.26 sec) 
    ch2_gapw_2-3.inp                                                 50.38752107     OK (   2.27 sec) 
    ch2_gapw_pp_2-3.inp                                        -6.51646227467082     OK (   2.37 sec) 
    ch2_gapw_pp_2-3.inp                                              17.95445655     OK (   2.38 sec) 
    ch2_gpw_pp_2-3.inp                                         -6.51682932586246     OK (   1.88 sec) 
    ch2_gpw_pp_2-3.inp                                               17.95513412     OK (   1.90 sec) 
<<< /root/TEST-local-psmp-2022-06-04_11-08-32/tests/QS/regtest-as-1 (269 of 269) done in 58.00 sec
--------------------------------------------------------------------------
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/root/TEST-local-psmp-2022-06-04_11-08-32/QS/regtest-mp2-lr/H2O-mp2-gpw-lr.inp.out : 
 ENERGY| Total FORCE_EVAL : ref = -16.964068900743456 new = -16.964157811107029  
 relative error :   5.24107147e-06 >  numerical tolerance = 1e-8  
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 Speed of light in vacuum [m/s]                             2.99792458000000E+08
 Magnetic constant or permeability of vacuum [N/A**2]       1.25663706143592E-06
 Electric constant or permittivity of vacuum [F/m]          8.85418781762039E-12
 Planck constant (h) [J*s]                                  6.62606896000000E-34
 Planck constant (h-bar) [J*s]                              1.05457162825177E-34
 Elementary charge [C]                                      1.60217648700000E-19
 Electron mass [kg]                                         9.10938215000000E-31
 Electron g factor [ ]                                     -2.00231930436220E+00
 Proton mass [kg]                                           1.67262163700000E-27
 Fine-structure constant                                    7.29735253760000E-03
 Rydberg constant [1/m]                                     1.09737315685270E+07
 Avogadro constant [1/mol]                                  6.02214179000000E+23
 Boltzmann constant [J/K]                                   1.38065040000000E-23
 Atomic mass unit [kg]                                      1.66053878200000E-27
 Bohr radius [m]                                            5.29177208590000E-11

 *** Conversion factors ***

 [u] -> [a.u.]                                              1.82288848426455E+03
 [Angstrom] -> [Bohr] = [a.u.]                              1.88972613288564E+00
 [a.u.] = [Bohr] -> [Angstrom]                              5.29177208590000E-01
 [a.u.] -> [s]                                              2.41888432650478E-17
 [a.u.] -> [fs]                                             2.41888432650478E-02
 [a.u.] -> [J]                                              4.35974393937059E-18
 [a.u.] -> [N]                                              8.23872205491840E-08
 [a.u.] -> [K]                                              3.15774647902944E+05
 [a.u.] -> [kJ/mol]                                         2.62549961709828E+03
 [a.u.] -> [kcal/mol]                                       6.27509468713739E+02
 [a.u.] -> [Pa]                                             2.94210107994716E+13
 [a.u.] -> [bar]                                            2.94210107994716E+08
 [a.u.] -> [atm]                                            2.90362800883016E+08
 [a.u.] -> [eV]                                             2.72113838565563E+01
 [a.u.] -> [Hz]                                             6.57968392072181E+15
 [a.u.] -> [1/cm] (wave numbers)                            2.19474631370540E+05
 [a.u./Bohr**2] -> [1/cm]                                   5.14048714338585E+03
 
 EMBED_ENV| Number of created MPI groups:                                      1
 EMBED_ENV| Task to group correspondence:
  (   0 :    0)  (   1 :    0)  (   2 :    0)  (   3 :    0)

 CELL_TOP| Volume [angstrom^3]:                                       125.000000
 CELL_TOP| Vector a [angstrom     5.000     0.000     0.000   |a| =     5.000000
 CELL_TOP| Vector b [angstrom     0.000     5.000     0.000   |b| =     5.000000
 CELL_TOP| Vector c [angstrom     0.000     0.000     5.000   |c| =     5.000000
 CELL_TOP| Angle (b,c), alpha [degree]:                                90.000000
 CELL_TOP| Angle (a,c), beta  [degree]:                                90.000000
 CELL_TOP| Angle (a,b), gamma [degree]:                                90.000000
 CELL_TOP| Numerically orthorhombic:                                         YES
 
 GENERATE|  Preliminary Number of Bonds generated:                             0
 GENERATE|  Achieved consistency in connectivity generation.

 CELL| Volume [angstrom^3]:                                           125.000000
 CELL| Vector a [angstrom]:       5.000     0.000     0.000   |a| =     5.000000
 CELL| Vector b [angstrom]:       0.000     5.000     0.000   |b| =     5.000000
 CELL| Vector c [angstrom]:       0.000     0.000     5.000   |c| =     5.000000
 CELL| Angle (b,c), alpha [degree]:                                    90.000000
 CELL| Angle (a,c), beta  [degree]:                                    90.000000
 CELL| Angle (a,b), gamma [degree]:                                    90.000000
 CELL| Numerically orthorhombic:                                             YES

 CELL_REF| Volume [angstrom^3]:                                       125.000000
 CELL_REF| Vector a [angstrom     5.000     0.000     0.000   |a| =     5.000000
 CELL_REF| Vector b [angstrom     0.000     5.000     0.000   |b| =     5.000000
 CELL_REF| Vector c [angstrom     0.000     0.000     5.000   |c| =     5.000000
 CELL_REF| Angle (b,c), alpha [degree]:                                90.000000
 CELL_REF| Angle (a,c), beta  [degree]:                                90.000000
 CELL_REF| Angle (a,b), gamma [degree]:                                90.000000
 CELL_REF| Numerically orthorhombic:                                         YES


 MOLECULE KIND INFORMATION


 All atoms are their own molecule, skipping detailed information

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 0 PID 134515 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 1 PID 134516 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 2 PID 134517 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 3 PID 134518 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================
EXIT CODE:  255  MEANING:  RUNTIME FAIL
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/root/TEST-local-psmp-2022-06-04_11-08-32/QS/regtest-embed/H2O_H2_pbe_mp2.inp.out
 [a.u.] -> [eV]                                             2.72113838565563E+01
 [a.u.] -> [Hz]                                             6.57968392072181E+15
 [a.u.] -> [1/cm] (wave numbers)                            2.19474631370540E+05
 [a.u./Bohr**2] -> [1/cm]                                   5.14048714338585E+03
 
 EMBED_ENV| Number of created MPI groups:                                      1
 EMBED_ENV| Task to group correspondence:
  (   0 :    0)  (   1 :    0)  (   2 :    0)  (   3 :    0)

 CELL_TOP| Volume [angstrom^3]:                                       125.000000
 CELL_TOP| Vector a [angstrom     5.000     0.000     0.000   |a| =     5.000000
 CELL_TOP| Vector b [angstrom     0.000     5.000     0.000   |b| =     5.000000
 CELL_TOP| Vector c [angstrom     0.000     0.000     5.000   |c| =     5.000000
 CELL_TOP| Angle (b,c), alpha [degree]:                                90.000000
 CELL_TOP| Angle (a,c), beta  [degree]:                                90.000000
 CELL_TOP| Angle (a,b), gamma [degree]:                                90.000000
 CELL_TOP| Numerically orthorhombic:                                         YES


 SUBCELL GRID  INFO FOR THE NONBONDED NEIGHBOR LISTS

    NUMBER OF SUBCELLS             ::                   2         2         2
    NUMBER OF PERIODIC      IMAGES ::                   1         1         1
    NUMBER OF INTERACTING SUBCELLS ::                   2         2         2
 
 GENERATE|  Preliminary Number of Bonds generated:                             0
 GENERATE|  Achieved consistency in connectivity generation.

 CELL| Volume [angstrom^3]:                                           125.000000
 CELL| Vector a [angstrom]:       5.000     0.000     0.000   |a| =     5.000000
 CELL| Vector b [angstrom]:       0.000     5.000     0.000   |b| =     5.000000
 CELL| Vector c [angstrom]:       0.000     0.000     5.000   |c| =     5.000000
 CELL| Angle (b,c), alpha [degree]:                                    90.000000
 CELL| Angle (a,c), beta  [degree]:                                    90.000000
 CELL| Angle (a,b), gamma [degree]:                                    90.000000
 CELL| Numerically orthorhombic:                                             YES

 CELL_REF| Volume [angstrom^3]:                                       125.000000
 CELL_REF| Vector a [angstrom     5.000     0.000     0.000   |a| =     5.000000
 CELL_REF| Vector b [angstrom     0.000     5.000     0.000   |b| =     5.000000
 CELL_REF| Vector c [angstrom     0.000     0.000     5.000   |c| =     5.000000
 CELL_REF| Angle (b,c), alpha [degree]:                                90.000000
 CELL_REF| Angle (a,c), beta  [degree]:                                90.000000
 CELL_REF| Angle (a,b), gamma [degree]:                                90.000000
 CELL_REF| Numerically orthorhombic:                                         YES


 MOLECULE KIND INFORMATION


 All atoms are their own molecule, skipping detailed information

 DISTRIBUTION OF THE MOLECULES                    Process    Number of molecules
                                                        0                      1
                                                        1                      1
                                                        2                      2
                                                        3                      1
                                                      Sum                      5

  Process   Kind   Local molecules (global indices)
        0      1         1
               2
               3
               4
               5

 DISTRIBUTION OF THE PARTICLES                    Process    Number of particles
                                                        0                      1
                                                        1                      1
                                                        2                      2
                                                        3                      1
                                                      Sum                      5

  Process   Kind   Local particles (global indices)
        0      1        1
               2

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 0 PID 149715 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 1 PID 149716 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 2 PID 149717 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 3 PID 149718 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================
EXIT CODE:  255  MEANING:  RUNTIME FAIL
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/root/TEST-local-psmp-2022-06-04_11-08-32/QS/regtest-embed/H2O_H2_pbe_rpa_restart.inp.out
 Proton mass [kg]                                           1.67262163700000E-27
 Fine-structure constant                                    7.29735253760000E-03
 Rydberg constant [1/m]                                     1.09737315685270E+07
 Avogadro constant [1/mol]                                  6.02214179000000E+23
 Boltzmann constant [J/K]                                   1.38065040000000E-23
 Atomic mass unit [kg]                                      1.66053878200000E-27
 Bohr radius [m]                                            5.29177208590000E-11

 *** Conversion factors ***

 [u] -> [a.u.]                                              1.82288848426455E+03
 [Angstrom] -> [Bohr] = [a.u.]                              1.88972613288564E+00
 [a.u.] = [Bohr] -> [Angstrom]                              5.29177208590000E-01
 [a.u.] -> [s]                                              2.41888432650478E-17
 [a.u.] -> [fs]                                             2.41888432650478E-02
 [a.u.] -> [J]                                              4.35974393937059E-18
 [a.u.] -> [N]                                              8.23872205491840E-08
 [a.u.] -> [K]                                              3.15774647902944E+05
 [a.u.] -> [kJ/mol]                                         2.62549961709828E+03
 [a.u.] -> [kcal/mol]                                       6.27509468713739E+02
 [a.u.] -> [Pa]                                             2.94210107994716E+13
 [a.u.] -> [bar]                                            2.94210107994716E+08
 [a.u.] -> [atm]                                            2.90362800883016E+08
 [a.u.] -> [eV]                                             2.72113838565563E+01
 [a.u.] -> [Hz]                                             6.57968392072181E+15
 [a.u.] -> [1/cm] (wave numbers)                            2.19474631370540E+05
 [a.u./Bohr**2] -> [1/cm]                                   5.14048714338585E+03
 
 EMBED_ENV| Number of created MPI groups:                                      1
 EMBED_ENV| Task to group correspondence:
  (   0 :    0)  (   1 :    0)  (   2 :    0)  (   3 :    0)

 CELL_TOP| Volume [angstrom^3]:                                       125.000000
 CELL_TOP| Vector a [angstrom     5.000     0.000     0.000   |a| =     5.000000
 CELL_TOP| Vector b [angstrom     0.000     5.000     0.000   |b| =     5.000000
 CELL_TOP| Vector c [angstrom     0.000     0.000     5.000   |c| =     5.000000
 CELL_TOP| Angle (b,c), alpha [degree]:                                90.000000
 CELL_TOP| Angle (a,c), beta  [degree]:                                90.000000
 CELL_TOP| Angle (a,b), gamma [degree]:                                90.000000
 CELL_TOP| Numerically orthorhombic:                                         YES


 SUBCELL GRID  INFO FOR THE NONBONDED NEIGHBOR LISTS

    NUMBER OF SUBCELLS             ::                   2         2         2
    NUMBER OF PERIODIC      IMAGES ::                   1         1         1
    NUMBER OF INTERACTING SUBCELLS ::                   2         2         2
 
 GENERATE|  Preliminary Number of Bonds generated:                             0
 GENERATE|  Achieved consistency in connectivity generation.

 CELL| Volume [angstrom^3]:                                           125.000000
 CELL| Vector a [angstrom]:       5.000     0.000     0.000   |a| =     5.000000
 CELL| Vector b [angstrom]:       0.000     5.000     0.000   |b| =     5.000000
 CELL| Vector c [angstrom]:       0.000     0.000     5.000   |c| =     5.000000
 CELL| Angle (b,c), alpha [degree]:                                    90.000000
 CELL| Angle (a,c), beta  [degree]:                                    90.000000
 CELL| Angle (a,b), gamma [degree]:                                    90.000000
 CELL| Numerically orthorhombic:                                             YES

 CELL_REF| Volume [angstrom^3]:                                       125.000000
 CELL_REF| Vector a [angstrom     5.000     0.000     0.000   |a| =     5.000000
 CELL_REF| Vector b [angstrom     0.000     5.000     0.000   |b| =     5.000000
 CELL_REF| Vector c [angstrom     0.000     0.000     5.000   |c| =     5.000000
 CELL_REF| Angle (b,c), alpha [degree]:                                90.000000
 CELL_REF| Angle (a,c), beta  [degree]:                                90.000000
 CELL_REF| Angle (a,b), gamma [degree]:                                90.000000
 CELL_REF| Numerically orthorhombic:                                         YES


 MOLECULE KIND INFORMATION


 All atoms are their own molecule, skipping detailed information

 DISTRIBUTION OF THE MOLECULES                    Process    Number of molecules
                                                        0                      1
                                                        1                      1
                                                        2                      2
                                                        3                      1
                                                      Sum                      5

  Process   Kind   Local molecules (global indices)
        0      1         1
               2
               3
               4
               5

 DISTRIBUTION OF THE PARTICLES                    Process    Number of particles
                                                        0                      1
                                                        1                      1
                                                        2                      2
                                                        3                      1
                                                      Sum                      5

  Process   Kind   Local particles (global indices)
        0      1        1
               2
Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE:  1  MEANING:  RUNTIME FAIL
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/root/TEST-local-psmp-2022-06-04_11-08-32/QS/regtest-embed/H_H_pbe_pbe0_singlet_roks.inp.out

 Speed of light in vacuum [m/s]                             2.99792458000000E+08
 Magnetic constant or permeability of vacuum [N/A**2]       1.25663706143592E-06
 Electric constant or permittivity of vacuum [F/m]          8.85418781762039E-12
 Planck constant (h) [J*s]                                  6.62606896000000E-34
 Planck constant (h-bar) [J*s]                              1.05457162825177E-34
 Elementary charge [C]                                      1.60217648700000E-19
 Electron mass [kg]                                         9.10938215000000E-31
 Electron g factor [ ]                                     -2.00231930436220E+00
 Proton mass [kg]                                           1.67262163700000E-27
 Fine-structure constant                                    7.29735253760000E-03
 Rydberg constant [1/m]                                     1.09737315685270E+07
 Avogadro constant [1/mol]                                  6.02214179000000E+23
 Boltzmann constant [J/K]                                   1.38065040000000E-23
 Atomic mass unit [kg]                                      1.66053878200000E-27
 Bohr radius [m]                                            5.29177208590000E-11

 *** Conversion factors ***

 [u] -> [a.u.]                                              1.82288848426455E+03
 [Angstrom] -> [Bohr] = [a.u.]                              1.88972613288564E+00
 [a.u.] = [Bohr] -> [Angstrom]                              5.29177208590000E-01
 [a.u.] -> [s]                                              2.41888432650478E-17
 [a.u.] -> [fs]                                             2.41888432650478E-02
 [a.u.] -> [J]                                              4.35974393937059E-18
 [a.u.] -> [N]                                              8.23872205491840E-08
 [a.u.] -> [K]                                              3.15774647902944E+05
 [a.u.] -> [kJ/mol]                                         2.62549961709828E+03
 [a.u.] -> [kcal/mol]                                       6.27509468713739E+02
 [a.u.] -> [Pa]                                             2.94210107994716E+13
 [a.u.] -> [bar]                                            2.94210107994716E+08
 [a.u.] -> [atm]                                            2.90362800883016E+08
 [a.u.] -> [eV]                                             2.72113838565563E+01
 [a.u.] -> [Hz]                                             6.57968392072181E+15
 [a.u.] -> [1/cm] (wave numbers)                            2.19474631370540E+05
 [a.u./Bohr**2] -> [1/cm]                                   5.14048714338585E+03
 
 EMBED_ENV| Number of created MPI groups:                                      1
 EMBED_ENV| Task to group correspondence:
  (   0 :    0)  (   1 :    0)  (   2 :    0)  (   3 :    0)

 CELL_TOP| Volume [angstrom^3]:                                       125.000000
 CELL_TOP| Vector a [angstrom     5.000     0.000     0.000   |a| =     5.000000
 CELL_TOP| Vector b [angstrom     0.000     5.000     0.000   |b| =     5.000000
 CELL_TOP| Vector c [angstrom     0.000     0.000     5.000   |c| =     5.000000
 CELL_TOP| Angle (b,c), alpha [degree]:                                90.000000
 CELL_TOP| Angle (a,c), beta  [degree]:                                90.000000
 CELL_TOP| Angle (a,b), gamma [degree]:                                90.000000
 CELL_TOP| Numerically orthorhombic:                                         YES
 
 GENERATE|  Preliminary Number of Bonds generated:                             0
 GENERATE|  Achieved consistency in connectivity generation.

 CELL| Volume [angstrom^3]:                                           125.000000
 CELL| Vector a [angstrom]:       5.000     0.000     0.000   |a| =     5.000000
 CELL| Vector b [angstrom]:       0.000     5.000     0.000   |b| =     5.000000
 CELL| Vector c [angstrom]:       0.000     0.000     5.000   |c| =     5.000000
 CELL| Angle (b,c), alpha [degree]:                                    90.000000
 CELL| Angle (a,c), beta  [degree]:                                    90.000000
 CELL| Angle (a,b), gamma [degree]:                                    90.000000
 CELL| Numerically orthorhombic:                                             YES

 CELL_REF| Volume [angstrom^3]:                                       125.000000
 CELL_REF| Vector a [angstrom     5.000     0.000     0.000   |a| =     5.000000
 CELL_REF| Vector b [angstrom     0.000     5.000     0.000   |b| =     5.000000
 CELL_REF| Vector c [angstrom     0.000     0.000     5.000   |c| =     5.000000
 CELL_REF| Angle (b,c), alpha [degree]:                                90.000000
 CELL_REF| Angle (a,c), beta  [degree]:                                90.000000
 CELL_REF| Angle (a,b), gamma [degree]:                                90.000000
 CELL_REF| Numerically orthorhombic:                                         YES


 MOLECULE KIND INFORMATION


 All atoms are their own molecule, skipping detailed information

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 0 PID 165794 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 1 PID 165795 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 2 PID 165796 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 3 PID 165797 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================
EXIT CODE:  255  MEANING:  RUNTIME FAIL
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/root/TEST-local-psmp-2022-06-04_11-08-32/QS/regtest-mp2-grad/H2O_grad_mme.inp.out : 
 ENERGY| Total FORCE_EVAL : ref = -16.766973106034889 new = -16.766973179928158  
 relative error :   4.40707262e-09 >  numerical tolerance = 4e-09  
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/root/TEST-local-psmp-2022-06-04_11-08-32/QS/regtest-gpw-4/H2O-debug-5.inp.out : 
 DIPOLE : CheckSum  = : ref = -0.535129866059 new = -0.535129784297E+00  
 relative error :   1.52789104e-07 >  numerical tolerance = 4e-10  
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/root/TEST-local-psmp-2022-06-04_11-08-32/QS/regtest-gpw-4/H2O-debug-6.inp.out : 
 DIPOLE : CheckSum  = : ref = -0.535125994114 new = -0.535125912352E+00  
 relative error :   1.52790209e-07 >  numerical tolerance = 4e-10  
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/root/TEST-local-psmp-2022-06-04_11-08-32/QS/regtest-gpw-5/si7c_broy_gapw_a04_restart.inp.out
 RS_GRID|   Bounds   3            -18      17                Points:          36
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          2
 RS_GRID|   Bounds   1            -10       9                Points:          20
 RS_GRID|   Bounds   2            -10       9                Points:          20
 RS_GRID|   Bounds   3            -10       9                Points:          20
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          3
 RS_GRID|   Bounds   1             -6       5                Points:          12
 RS_GRID|   Bounds   2             -6       5                Points:          12
 RS_GRID|   Bounds   3             -6       5                Points:          12
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          4
 RS_GRID|   Bounds   1             -4       3                Points:           8
 RS_GRID|   Bounds   2             -4       3                Points:           8
 RS_GRID|   Bounds   3             -4       3                Points:           8
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 Number of electrons:                                                         32
 Number of occupied orbitals:                                                 16
 Number of molecular orbitals:                                                36

 Number of orbital functions:                                                104
 Number of independent orbital functions:                                    104

 Extrapolation method: initial_guess

 MO| EIGENVALUES AND OCCUPATION NUMBERS AFTER SCF STEP 0
 MO|
 MO|  Index      Eigenvalue [a.u.]        Eigenvalue [eV]             Occupation
 MO|      1              -0.264209              -7.189492               2.000000
 MO|      2              -0.147784              -4.021399               2.000000
 MO|      3              -0.119311              -3.246626               2.000000
 MO|      4              -0.119311              -3.246626               2.000000
 MO|      5              -0.109271              -2.973410               2.000000
 MO|      6              -0.109270              -2.973394               2.000000
 MO|      7              -0.109270              -2.973394               2.000000
 MO|      8               0.064343               1.750849               1.998571
 MO|      9               0.064343               1.750850               1.998571
 MO|     10               0.064343               1.750850               1.998571
 MO|     11               0.078923               2.147597               1.996416
 MO|     12               0.078923               2.147597               1.996416
 MO|     13               0.078923               2.147602               1.996416
 MO|     14               0.168574               4.587123               1.318838
 MO|     15               0.170219               4.631882               1.271435
 MO|     16               0.170219               4.631882               1.271435
 MO|     17               0.170220               4.631912               1.271403
 MO|     18               0.215949               5.876278               0.177128
 MO|     19               0.215949               5.876278               0.177128
 MO|     20               0.216906               5.902315               0.167612
 MO|     21               0.216906               5.902315               0.167612
 MO|     22               0.216907               5.902342               0.167602
 MO|     23               0.265577               7.226705               0.008425
 MO|     24               0.272429               7.413174               0.005473
 MO|     25               0.272430               7.413195               0.005473
 MO|     26               0.272430               7.413195               0.005473
 MO|     27               0.467571              12.723258               0.000000
 MO|     28               0.467571              12.723258               0.000000
 MO|     29               0.467571              12.723261               0.000000
 MO|     30               0.503431              13.699051               0.000000
 MO|     31               0.503431              13.699051               0.000000
 MO|     32               0.548040              14.912923               0.000000
 MO|     33               0.548040              14.912927               0.000000
 MO|     34               0.548040              14.912927               0.000000
 MO|     35               0.600650              16.344510               0.000000
 MO|     36               0.616494              16.775668               0.000000
 MO| Sum:                                                              32.000000
 MO| E(Fermi):            0.000000 a.u.          0.000000 eV


===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 0 PID 242770 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 1 PID 242771 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 2 PID 242772 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 3 PID 242773 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================
EXIT CODE:  255  MEANING:  RUNTIME FAIL
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/root/TEST-local-psmp-2022-06-04_11-08-32/QS/regtest-ot/H2O-geo-ot-mols.inp.out
 PW_GRID| Volume element (a.u.^3)  0.5399E-01     Volume (a.u.^3)      2915.2805
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                            13500.0       13500       13500
 PW_GRID|   G-Rays                                 225.0         225         225
 PW_GRID|   Real Space Points                    13500.0       13500       13500

 PW_GRID| Information for grid number                                          3
 PW_GRID| Number of the reference grid                                         1
 PW_GRID| Grid distributed over                                     4 processors
 PW_GRID| Real space group dimensions                                     4    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     11.1
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -18      17                Points:          36
 PW_GRID|   Bounds   2             -9       8                Points:          18
 PW_GRID|   Bounds   3             -9       8                Points:          18
 PW_GRID| Volume element (a.u.^3)  0.2499         Volume (a.u.^3)      2915.2805
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             2916.0        2952        2880
 PW_GRID|   G-Rays                                  81.0          82          80
 PW_GRID|   Real Space Points                     2916.0        2916        2916

 PW_GRID| Information for grid number                                          4
 PW_GRID| Number of the reference grid                                         1
 PW_GRID| Grid distributed over                                     4 processors
 PW_GRID| Real space group dimensions                                     4    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      3.7
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -10       9                Points:          20
 PW_GRID|   Bounds   2             -4       4                Points:           9
 PW_GRID|   Bounds   3             -4       4                Points:           9
 PW_GRID| Volume element (a.u.^3)   1.800         Volume (a.u.^3)      2915.2805
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              405.0         420         400
 PW_GRID|   G-Rays                                  20.2          21          20
 PW_GRID|   Real Space Points                      405.0         405         405

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                          1
 RS_GRID|   Bounds   1            -54      53                Points:         108
 RS_GRID|   Bounds   2            -27      26                Points:          54
 RS_GRID|   Bounds   3            -27      26                Points:          54
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          2
 RS_GRID|   Bounds   1            -30      29                Points:          60
 RS_GRID|   Bounds   2            -15      14                Points:          30
 RS_GRID|   Bounds   3            -15      14                Points:          30
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          3
 RS_GRID|   Bounds   1            -18      17                Points:          36
 RS_GRID|   Bounds   2             -9       8                Points:          18
 RS_GRID|   Bounds   3             -9       8                Points:          18
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          4
 RS_GRID|   Bounds   1            -10       9                Points:          20
 RS_GRID|   Bounds   2             -4       4                Points:           9
 RS_GRID|   Bounds   3             -4       4                Points:           9
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 BFGS| Use rational function optimization for step estimation:                NO
 BFGS| Use model Hessian for initial guess:                                  YES
 BFGS| Restart Hessian:                                                       NO
 BFGS| Trust radius:                                                       0.472

===================================================================================
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===================================================================================

===================================================================================
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===================================================================================
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===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
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EXIT CODE:  255  MEANING:  RUNTIME FAIL
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 PW_GRID| Real space group dimensions                                     4    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      6.8
 PW_GRID| spherical cutoff:                                                  YES
 PW_GRID| Grid points within cutoff                                          819
 PW_GRID|   Bounds   1            -16      15                Points:          32
 PW_GRID|   Bounds   2            -16      15                Points:          32
 PW_GRID|   Bounds   3            -16      15                Points:          32
 PW_GRID| Volume element (a.u.^3)  0.5931E-01     Volume (a.u.^3)      1943.3548
 PW_GRID| Grid span                                                    HALFSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              204.8         212         191
 PW_GRID|   G-Rays                                  63.8          64          63
 PW_GRID|   Real Space Points                     8192.0        8192        8192

 RS_GRID| Information for grid number                                          1
 RS_GRID|   Bounds   1            -16      15                Points:          32
 RS_GRID|   Bounds   2            -16      15                Points:          32
 RS_GRID|   Bounds   3            -16      15                Points:          32
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                          3
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  14.0          14          14

 CELL_OPT| Pressure tolerance [bar]:                                         1.0
 CELL_OPT| Keep angles between the cell vectors:                              NO
 CELL_OPT| Keep cell symmetry:                                                NO
 CELL_OPT| Constraint:                                                      NONE

 BFGS| Use rational function optimization for step estimation:                NO
 BFGS| Use model Hessian for initial guess:                                   NO
 BFGS| Restart Hessian:                                                       NO
 BFGS| Trust radius:                                                       0.472

 *******************************************************************************
 ***                     STARTING   CELL   OPTIMIZATION                      ***
 ***                                   BFGS                                  ***
 *******************************************************************************

 CELL| Volume [angstrom^3]:                                           287.975467
 CELL| Vector a [angstrom]:       4.951     0.000     0.000   |a| =     4.951000
 CELL| Vector b [angstrom]:       2.475     4.288     0.000   |b| =     4.951000
 CELL| Vector c [angstrom]:       0.000     0.000    13.566   |c| =    13.565600
 CELL| Angle (b,c), alpha [degree]:                                    90.000000
 CELL| Angle (a,c), beta  [degree]:                                    90.000000
 CELL| Angle (a,b), gamma [degree]:                                    60.000000
 CELL| Numerically orthorhombic:                                              NO

 ENERGY| Total FORCE_EVAL ( FIST ) energy [a.u.]:            -34.633458677020258

 STRESS| Analytical stress tensor [GPa]
 STRESS|                        x                   y                   z
 STRESS|      x       -5.04789876308E+01  -8.24638814541E-05  -5.18606140093E-10
 STRESS|      y       -8.24638814541E-05  -5.04788920886E+01   3.64032149424E-09
 STRESS|      z       -5.18606140093E-10   3.64032149424E-09  -3.04453244657E+01
 STRESS| 1/3 Trace                                            -4.38010680617E+01
 STRESS| Determinant                                          -7.75784427584E+04

 STRESS| Eigenvectors and eigenvalues of the analytical stress tensor [GPa]
 STRESS|                        1                   2                   3
 STRESS| Eigenvalues  -5.04790351611E+01  -5.04788445582E+01  -3.04453244657E+01
 STRESS|      x           0.866389903380     -0.499368136070     -0.000000000026
 STRESS|      y           0.499368136070      0.866389903380      0.000000000182
 STRESS|      z          -0.000000000068     -0.000000000170      1.000000000000

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =       -34.6334586770
  Internal Pressure [bar]    =   -438010.6806167542
  Used time                  =                0.005
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
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===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
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===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
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===================================================================================
EXIT CODE:  255  MEANING:  RUNTIME FAIL
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 SPLINE_INFO| Generating 3 splines for NONBONDED interactions 
              Due to 2 different atomic kinds
  ...1  ...2  ...3
 SPLINE_INFO| Number of unique splines computed:            3
 SPLINE_INFO| Done

 *** WARNING in cryssym.F:165 :: Symmetry library SPGLIB not available ***


 Crystal Symmetry Information
 SPGLIB for Crystal Symmetry Information determination is not availale

 PW_GRID| Information for grid number                                          1
 PW_GRID| Grid distributed over                                     4 processors
 PW_GRID| Real space group dimensions                                     4    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      6.8
 PW_GRID| spherical cutoff:                                                  YES
 PW_GRID| Grid points within cutoff                                          819
 PW_GRID|   Bounds   1            -16      15                Points:          32
 PW_GRID|   Bounds   2            -16      15                Points:          32
 PW_GRID|   Bounds   3            -16      15                Points:          32
 PW_GRID| Volume element (a.u.^3)  0.5931E-01     Volume (a.u.^3)      1943.3548
 PW_GRID| Grid span                                                    HALFSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              204.8         212         191
 PW_GRID|   G-Rays                                  63.8          64          63
 PW_GRID|   Real Space Points                     8192.0        8192        8192

 RS_GRID| Information for grid number                                          1
 RS_GRID|   Bounds   1            -16      15                Points:          32
 RS_GRID|   Bounds   2            -16      15                Points:          32
 RS_GRID|   Bounds   3            -16      15                Points:          32
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                          3
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  14.0          14          14

 BFGS| Use rational function optimization for step estimation:                NO
 BFGS| Use model Hessian for initial guess:                                   NO
 BFGS| Restart Hessian:                                                       NO
 BFGS| Trust radius:                                                       0.472

 *******************************************************************************
 ***                     STARTING GEOMETRY OPTIMIZATION                      ***
 ***                                   BFGS                                  ***
 *******************************************************************************

 ENERGY| Total FORCE_EVAL ( FIST ) energy [a.u.]:            -33.536732931194344

 STRESS| Analytical stress tensor [GPa]
 STRESS|                        x                   y                   z
 STRESS|      x       -1.38973947029E+01  -8.24638813765E-05  -5.18607045596E-10
 STRESS|      y       -8.24638813765E-05  -1.38972991001E+01   3.64033906229E-09
 STRESS|      z       -5.18607045596E-10   3.64033906229E-09   8.20062813644E+00
 STRESS| 1/3 Trace                                            -6.53135522219E+00
 STRESS| Determinant                                           1.58383857323E+03

 STRESS| Eigenvectors and eigenvalues of the analytical stress tensor [GPa]
 STRESS|                        1                   2                   3
 STRESS| Eigenvalues  -1.38974422182E+01  -1.38972515848E+01   8.20062813644E+00
 STRESS|      x           0.866458584571     -0.499248957158     -0.000000000023
 STRESS|      y           0.499248957158      0.866458584571      0.000000000165
 STRESS|      z          -0.000000000062     -0.000000000154      1.000000000000

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =       -33.5367329312
  Used time                  =                0.005
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
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===================================================================================

===================================================================================
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===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
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===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
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=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================
EXIT CODE:  255  MEANING:  RUNTIME FAIL
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/root/TEST-local-psmp-2022-06-04_11-08-32/Fist/regtest-opt/cs_cell_opt_direct_bfgs.inp.out
 PW_GRID| Real space group dimensions                                     4    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      6.8
 PW_GRID| spherical cutoff:                                                  YES
 PW_GRID| Grid points within cutoff                                          819
 PW_GRID|   Bounds   1            -16      15                Points:          32
 PW_GRID|   Bounds   2            -16      15                Points:          32
 PW_GRID|   Bounds   3            -16      15                Points:          32
 PW_GRID| Volume element (a.u.^3)  0.5931E-01     Volume (a.u.^3)      1943.3548
 PW_GRID| Grid span                                                    HALFSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              204.8         212         191
 PW_GRID|   G-Rays                                  63.8          64          63
 PW_GRID|   Real Space Points                     8192.0        8192        8192

 RS_GRID| Information for grid number                                          1
 RS_GRID|   Bounds   1            -16      15                Points:          32
 RS_GRID|   Bounds   2            -16      15                Points:          32
 RS_GRID|   Bounds   3            -16      15                Points:          32
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                          3
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  14.0          14          14

 CELL_OPT| Pressure tolerance [bar]:                                         1.0
 CELL_OPT| Keep angles between the cell vectors:                              NO
 CELL_OPT| Keep cell symmetry:                                                NO
 CELL_OPT| Constraint:                                                      NONE

 BFGS| Use rational function optimization for step estimation:                NO
 BFGS| Use model Hessian for initial guess:                                   NO
 BFGS| Restart Hessian:                                                       NO
 BFGS| Trust radius:                                                       0.472

 *******************************************************************************
 ***                     STARTING   CELL   OPTIMIZATION                      ***
 ***                                   BFGS                                  ***
 *******************************************************************************

 CELL| Volume [angstrom^3]:                                           287.975467
 CELL| Vector a [angstrom]:       4.951     0.000     0.000   |a| =     4.951000
 CELL| Vector b [angstrom]:       2.475     4.288     0.000   |b| =     4.951000
 CELL| Vector c [angstrom]:       0.000     0.000    13.566   |c| =    13.565600
 CELL| Angle (b,c), alpha [degree]:                                    90.000000
 CELL| Angle (a,c), beta  [degree]:                                    90.000000
 CELL| Angle (a,b), gamma [degree]:                                    60.000000
 CELL| Numerically orthorhombic:                                              NO

 ENERGY| Total FORCE_EVAL ( FIST ) energy [a.u.]:            -33.536732931194337

 STRESS| Analytical stress tensor [GPa]
 STRESS|                        x                   y                   z
 STRESS|      x       -1.38973947029E+01  -8.24638814374E-05  -5.18611949426E-10
 STRESS|      y       -8.24638814374E-05  -1.38972991001E+01   3.64032405426E-09
 STRESS|      z       -5.18611949426E-10   3.64032405426E-09   8.20062813644E+00
 STRESS| 1/3 Trace                                            -6.53135522219E+00
 STRESS| Determinant                                           1.58383857323E+03

 STRESS| Eigenvectors and eigenvalues of the analytical stress tensor [GPa]
 STRESS|                        1                   2                   3
 STRESS| Eigenvalues  -1.38974422182E+01  -1.38972515848E+01   8.20062813644E+00
 STRESS|      x           0.866458584483     -0.499248957311     -0.000000000023
 STRESS|      y           0.499248957311      0.866458584483      0.000000000165
 STRESS|      z          -0.000000000062     -0.000000000154      1.000000000000

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =       -33.5367329312
  Internal Pressure [bar]    =    -65313.5522218727
  Used time                  =                0.005
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
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=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
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===================================================================================

===================================================================================
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===================================================================================

===================================================================================
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===================================================================================
EXIT CODE:  255  MEANING:  RUNTIME FAIL
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/root/TEST-local-psmp-2022-06-04_11-08-32/Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_bfgs.inp.out
 CHARGE_INFO| Total Charge of the Classical System:                     0.000000
 
 FORCEFIELD| WARNING: A non Critical ForceField parameter is missing! CP2K GOES!
 FORCEFIELD| Non critical parameters are:Urey-Bradley,Torsions,Impropers, Opbends and 1-4
 FORCEFIELD| All missing parameters will not contribute to the potential energy!
 FORCEFIELD| Activate the print key FF_INFO to have a list of missing parameters
 

 SPLINE_INFO| Generating 3 splines for NONBONDED14 interactions 
              Due to 2 different atomic kinds
  ...1  ...2  ...3
 SPLINE_INFO| Number of unique splines computed:            1
 SPLINE_INFO| Done

 SPLINE_INFO| Generating 3 splines for NONBONDED interactions 
              Due to 2 different atomic kinds
  ...1  ...2  ...3
 SPLINE_INFO| Number of unique splines computed:            3
 SPLINE_INFO| Done

 *** WARNING in cryssym.F:165 :: Symmetry library SPGLIB not available ***


 Crystal Symmetry Information
 SPGLIB for Crystal Symmetry Information determination is not availale

 PW_GRID| Information for grid number                                          1
 PW_GRID| Grid distributed over                                     4 processors
 PW_GRID| Real space group dimensions                                     4    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      6.8
 PW_GRID| spherical cutoff:                                                  YES
 PW_GRID| Grid points within cutoff                                          819
 PW_GRID|   Bounds   1            -16      15                Points:          32
 PW_GRID|   Bounds   2            -16      15                Points:          32
 PW_GRID|   Bounds   3            -16      15                Points:          32
 PW_GRID| Volume element (a.u.^3)  0.5931E-01     Volume (a.u.^3)      1943.3548
 PW_GRID| Grid span                                                    HALFSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              204.8         212         191
 PW_GRID|   G-Rays                                  63.8          64          63
 PW_GRID|   Real Space Points                     8192.0        8192        8192

 RS_GRID| Information for grid number                                          1
 RS_GRID|   Bounds   1            -16      15                Points:          32
 RS_GRID|   Bounds   2            -16      15                Points:          32
 RS_GRID|   Bounds   3            -16      15                Points:          32
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                          3
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  14.0          14          14

 CELL_OPT| Pressure tolerance [bar]:                                         1.0
 CELL_OPT| Keep angles between the cell vectors:                              NO
 CELL_OPT| Keep cell symmetry:                                                NO
 CELL_OPT| Constraint:                                                      NONE

 BFGS| Use rational function optimization for step estimation:                NO
 BFGS| Use model Hessian for initial guess:                                   NO
 BFGS| Restart Hessian:                                                       NO
 BFGS| Trust radius:                                                       0.472

 *******************************************************************************
 ***                     STARTING   CELL   OPTIMIZATION                      ***
 ***                                   BFGS                                  ***
 *******************************************************************************

 CELL| Volume [angstrom^3]:                                           287.975467
 CELL| Vector a [angstrom]:       4.951     0.000     0.000   |a| =     4.951000
 CELL| Vector b [angstrom]:       2.475     4.288     0.000   |b| =     4.951000
 CELL| Vector c [angstrom]:       0.000     0.000    13.566   |c| =    13.565600
 CELL| Angle (b,c), alpha [degree]:                                    90.000000
 CELL| Angle (a,c), beta  [degree]:                                    90.000000
 CELL| Angle (a,b), gamma [degree]:                                    60.000000
 CELL| Numerically orthorhombic:                                              NO

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===================================================================================

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===================================================================================

===================================================================================
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===================================================================================
EXIT CODE:  255  MEANING:  RUNTIME FAIL
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/root/TEST-local-psmp-2022-06-04_11-08-32/QMMM/QS/regtest-1/H2O-qmmm-gauss-4.inp.out
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     3 P_Mix/Diag. 0.40E+00    0.0     0.38860838       -17.6147481702 -6.00E-02
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     4 P_Mix/Diag. 0.40E+00    0.0     0.23274241       -17.6496044720 -3.49E-02
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     5 P_Mix/Diag. 0.40E+00    0.0     0.13883877       -17.6701427894 -2.05E-02
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     6 P_Mix/Diag. 0.40E+00    0.0     0.08273985       -17.6823386317 -1.22E-02
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     7 DIIS/Diag.  0.87E-03    0.0     0.04864152       -17.6896127161 -7.27E-03
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     8 DIIS/Diag.  0.68E-04    0.0     0.00010916       -17.7004675165 -1.09E-02
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     9 DIIS/Diag.  0.24E-04    0.0     0.00006892       -17.7004675184 -1.86E-09
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
    10 DIIS/Diag.  0.37E-04    0.0     0.00005273       -17.7004675180  4.07E-10
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
    11 DIIS/Diag.  0.53E-05    0.0     0.00000674       -17.7004675188 -7.89E-10

  *** SCF run converged in    11 steps ***


  Electronic density on regular grids:         -8.0201914855       -0.0201914855
  Core density on regular grids:                7.9649840810       -0.0350159190
  Total charge density on r-space grids:       -0.0552074045
  Total charge density g-space grids:          -0.0552074045

  Overlap energy of the core charge distribution:               0.00000008160904
  Self energy of the core charge distribution:                -44.54061621428737
  Core Hamiltonian energy:                                     13.19263433209287
  Hartree energy:                                              17.49063525392770
  Exchange-correlation energy:                                 -4.09750527129937
  QM/MM Electrostatic energy:                                   0.25438429917450

  Total energy:                                               -17.70046751878262

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     H        1          0.462849                              0.537151
       2     H        1          0.532879                              0.467121
       3     O        2          7.004272                             -1.004272
 # Total charge                              8.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       H      1       1.000          0.362                         0.638
      2       H      1       1.000          0.391                         0.609
      3       O      2       6.000          7.266                        -1.266

  Total Charge                                                           -0.019
 !-----------------------------------------------------------------------------!
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
 QMMM| Evaluating forces on MM atoms due to the:
 QMMM| - QM/MM Coupling computed collocating the Gaussian Potential Functions.
 QMMM| QM/MM Nuclear Electrostatic Potential :                      -0.271843760
 QMMM| QMMM Total Energy (QM + QMMM electronic + QMMM nuclear):    -17.972311279
 QMMM| MM energy NOT included in the above term! Check for:  FORCE_EVAL ( QMMM )
 QMMM| that includes both QM, QMMM and MM energy terms!

 ENERGY| Total FORCE_EVAL ( QMMM ) energy [a.u.]:            -17.967768194457712

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =       -17.9677681945
  Used time                  =                0.147
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

===================================================================================
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===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
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===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
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===================================================================================
EXIT CODE:  255  MEANING:  RUNTIME FAIL
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/root/TEST-local-psmp-2022-06-04_11-08-32/QMMM/QS/regtest-1/H2O-qmmm-gauss-11.inp.out
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     3 P_Mix/Diag. 0.40E+00    0.0     0.41609214       -17.3087084796 -3.75E-02
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     4 P_Mix/Diag. 0.40E+00    0.0     0.24729058       -17.3303920418 -2.17E-02
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     5 P_Mix/Diag. 0.40E+00    0.0     0.14693887       -17.3431264300 -1.27E-02
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     6 P_Mix/Diag. 0.40E+00    0.0     0.08722213       -17.3506744267 -7.55E-03
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     7 DIIS/Diag.  0.10E-02    0.0     0.05091398       -17.3551720161 -4.50E-03
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     8 DIIS/Diag.  0.75E-04    0.0     0.00008792       -17.3618787922 -6.71E-03
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     9 DIIS/Diag.  0.10E-04    0.0     0.00003658       -17.3618787932 -1.05E-09
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
    10 DIIS/Diag.  0.11E-04    0.0     0.00002261       -17.3618787932 -1.62E-11
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
    11 DIIS/Diag.  0.44E-05    0.0     0.00000693       -17.3618787933 -4.09E-11

  *** SCF run converged in    11 steps ***


  Electronic density on regular grids:         -8.0009243725       -0.0009243725
  Core density on regular grids:                7.9963834761       -0.0036165239
  Total charge density on r-space grids:       -0.0045408964
  Total charge density g-space grids:          -0.0045408964

  Overlap energy of the core charge distribution:               0.00000008487751
  Self energy of the core charge distribution:                -44.54061621428737
  Core Hamiltonian energy:                                     12.94274240014670
  Hartree energy:                                              18.56855748834106
  Exchange-correlation energy:                                 -4.11213708060662
  QM/MM Electrostatic energy:                                  -0.22042547175820

  Total energy:                                               -17.36187879328693

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     H        1          0.632646                              0.367354
       2     H        1          0.612152                              0.387848
       3     O        2          6.755203                             -0.755203
 # Total charge                              8.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       H      1       1.000          0.421                         0.579
      2       H      1       1.000          0.416                         0.584
      3       O      2       6.000          7.162                        -1.162

  Total Charge                                                            0.001
 !-----------------------------------------------------------------------------!
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
 QMMM| Evaluating forces on MM atoms due to the:
 QMMM| - QM/MM Coupling computed collocating the Gaussian Potential Functions.
 QMMM| QM/MM Nuclear Electrostatic Potential :                       0.209674946
 QMMM| QMMM Total Energy (QM + QMMM electronic + QMMM nuclear):    -17.152203848
 QMMM| MM energy NOT included in the above term! Check for:  FORCE_EVAL ( QMMM )
 QMMM| that includes both QM, QMMM and MM energy terms!

 ENERGY| Total FORCE_EVAL ( QMMM ) energy [a.u.]:            -17.147592649508599

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =       -17.1475926495
  Used time                  =                0.159
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

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EXIT CODE:  255  MEANING:  RUNTIME FAIL
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  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     1 P_Mix/Diag. 0.40E+00    0.0     1.21154824       -17.7580804295 -1.78E+01
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     2 P_Mix/Diag. 0.40E+00    0.0     0.65207651       -17.8568310136 -9.88E-02
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     3 P_Mix/Diag. 0.40E+00    0.0     0.39063112       -17.9149362470 -5.81E-02
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     4 P_Mix/Diag. 0.40E+00    0.0     0.23598405       -17.9491746492 -3.42E-02
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     5 P_Mix/Diag. 0.40E+00    0.0     0.14225345       -17.9695410640 -2.04E-02
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     6 P_Mix/Diag. 0.40E+00    0.0     0.08574300       -17.9817132581 -1.22E-02
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     7 DIIS/Diag.  0.78E-03    0.0     0.05194939       -17.9890041244 -7.29E-03
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     8 DIIS/Diag.  0.33E-04    0.0     0.00009146       -17.9999303079 -1.09E-02
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
     9 DIIS/Diag.  0.69E-05    0.0     0.00000694       -17.9999303100 -2.08E-09

  *** SCF run converged in     9 steps ***


  Electronic density on regular grids:         -8.0204656208       -0.0204656208
  Core density on regular grids:                7.9649840810       -0.0350159190
  Total charge density on r-space grids:       -0.0554815398
  Total charge density g-space grids:          -0.0554815398

  Overlap energy of the core charge distribution:               0.00000008160904
  Self energy of the core charge distribution:                -44.54061621428737
  Core Hamiltonian energy:                                     13.26382274790025
  Hartree energy:                                              17.42876842448816
  Exchange-correlation energy:                                 -4.15190534969740
  QM/MM Electrostatic energy:                                   0.00000000000000

  Total energy:                                               -17.99993030998732

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     H        1          0.487600                              0.512400
       2     H        1          0.508945                              0.491055
       3     O        2          7.003454                             -1.003454
 # Total charge                              8.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       H      1       1.000          0.373                         0.627
      2       H      1       1.000          0.386                         0.614
      3       O      2       6.000          7.260                        -1.260

  Total Charge                                                           -0.019
 !-----------------------------------------------------------------------------!
  Adding QM/MM electrostatic potential to the Kohn-Sham potential.
 QMMM| Evaluating forces on MM atoms due to the:
 QMMM| - No QM/MM Electrostatic coupling. Just Mechanical Coupling!
 QMMM| QM/MM Nuclear Electrostatic Potential :                       0.000000000
 QMMM| QMMM Total Energy (QM + QMMM electronic + QMMM nuclear):    -17.999930310
 QMMM| MM energy NOT included in the above term! Check for:  FORCE_EVAL ( QMMM )
 QMMM| that includes both QM, QMMM and MM energy terms!

 ENERGY| Total FORCE_EVAL ( QMMM ) energy [a.u.]:            -18.007095190634519

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =       -18.0070951906
  Used time                  =                0.083
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

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 RS_GRID|   Bounds   1            -16      15                Points:          32
 RS_GRID|   Bounds   2            -16      15                Points:          32
 RS_GRID|   Bounds   3            -16      15                Points:          32
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          3
 RS_GRID|   Bounds   1             -8       7                Points:          16
 RS_GRID|   Bounds   2             -8       7                Points:          16
 RS_GRID|   Bounds   3             -8       7                Points:          16
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          4
 RS_GRID|   Bounds   1             -4       3                Points:           8
 RS_GRID|   Bounds   2             -4       3                Points:           8
 RS_GRID|   Bounds   3             -4       3                Points:           8
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          5
 RS_GRID|   Bounds   1             -2       1                Points:           4
 RS_GRID|   Bounds   2             -2       1                Points:           4
 RS_GRID|   Bounds   3             -2       1                Points:           4
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 *******************************************************************************
 *******************************************************************************
 **                                                                           **
 **             #######  ##     ## ##     ## ##     ##                        **
 **            ##     ## ###   ### ###   ### ###   ###                        **
 **            ##     ## #### #### #### #### #### ####                        **
 **            ##     ## ## ### ## ## ### ## ## ### ##                        **
 **            ##  ## ## ##     ## ##     ## ##     ##                        **
 **            ##    ##  ##     ## ##     ## ##     ##  T.Laino and F.Mohamed **
 **             ##### ## ##     ## ##     ## ##     ##  2005 - 2015           **
 **                                                                           **
 **                                                     Calculation Started.. **
 *******************************************************************************
 *******************************************************************************

  Translating the system in order to center the QM fragment in the QM box.


 MODULE QM/MM first QM, then MM (0 charges):  ATOMIC COORDINATES IN angstrom

  Atom  Kind  Element       X           Y           Z          Z(eff)       Mass

       1     1 H    1    2.528596    3.000000    3.666666      1.0000       1.0079
       2     1 H    1    3.471404    3.000000    2.333333      1.0000       1.0079
       3     2 O    8    2.528596    3.000000    2.666666      6.0000      15.9994




 MODULE FIST:  ATOMIC COORDINATES IN ANGSTROM

  Atom  Kind  ATM_TYP       X           Y           Z          q(eff)       Mass

     1    1   O          0.910616    2.051938    0.325016      0.00      15.9994
     2    2   H         -0.000600    1.703178    0.544229      0.00       1.0079
     3    2   H          0.994307    2.166912   -0.664820      0.00       1.0079
     4    1   O          1.080605    5.117783    4.221761      0.00      15.9994
     5    2   H          1.027467    5.645178    5.069717      0.00       1.0079
     6    2   H          0.437992    4.352766    4.264185      0.00       1.0079
     7    3   _QM_       2.528596    3.000000    2.666666      0.00      15.9994
     8    4   _QM_       2.528596    3.000000    3.666666      0.00       1.0079
     9    4   _QM_       3.471404    3.000000    2.333333      0.00       1.0079



 BFGS| Use rational function optimization for step estimation:                NO
 BFGS| Use model Hessian for initial guess:                                  YES
 BFGS| Restart Hessian:                                                       NO
 BFGS| Trust radius:                                                       0.472

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    16    1   Ar         6.565540   11.371900    9.285080      0.00      39.9480
    17    1   Ar         3.282770    1.895310    0.000000      0.00      39.9480
    18    1   Ar         9.848310    1.895310    0.000000      0.00      39.9480
    19    1   Ar         3.282770    5.685920    0.000000      0.00      39.9480
    20    1   Ar         9.848310    5.685920    0.000000      0.00      39.9480
    21    1   Ar         3.282770    9.476540    0.000000      0.00      39.9480
    22    1   Ar         9.848310    9.476540    0.000000      0.00      39.9480
    23    1   Ar         3.282770    1.895310    9.285080      0.00      39.9480
    24    1   Ar         9.848310    1.895310    9.285080      0.00      39.9480
    25    1   Ar         3.282770    5.685920    9.285080      0.00      39.9480
    26    1   Ar         9.848310    5.685920    9.285080      0.00      39.9480
    27    1   Ar         3.282770    9.476540    9.285080      0.00      39.9480
    28    1   Ar         9.848310    9.476540    9.285080      0.00      39.9480
    29    1   Ar         2.188510    0.000000    3.095020      0.00      39.9480
    30    1   Ar         8.754040    0.000000    3.095020      0.00      39.9480
    31    1   Ar         2.188510    3.790610    3.095020      0.00      39.9480
    32    1   Ar         8.754040    3.790610    3.095020      0.00      39.9480
    33    1   Ar         2.188510    7.581240    3.095020      0.00      39.9480
    34    1   Ar         8.754040    7.581240    3.095020      0.00      39.9480
    35    1   Ar         2.188510   11.371900    3.095020      0.00      39.9480
    36    1   Ar         8.754040   11.371900    3.095020      0.00      39.9480
    37    1   Ar         2.188510    0.000000   12.380100      0.00      39.9480
    38    1   Ar         8.754040    0.000000   12.380100      0.00      39.9480
    39    1   Ar         2.188510    3.790610   12.380100      0.00      39.9480
    40    1   Ar         8.754040    3.790610   12.380100      0.00      39.9480
    41    1   Ar         2.188510    7.581240   12.380100      0.00      39.9480
    42    1   Ar         8.754040    7.581240   12.380100      0.00      39.9480
    43    1   Ar         2.188510   11.371900   12.380100      0.00      39.9480
    44    1   Ar         8.754040   11.371900   12.380100      0.00      39.9480
    45    1   Ar         5.471280    1.895310    3.095020      0.00      39.9480
    46    1   Ar        12.036800    1.895310    3.095020      0.00      39.9480
    47    1   Ar         5.471280    5.685920    3.095020      0.00      39.9480
    48    1   Ar        12.036800    5.685920    3.095020      0.00      39.9480
    49    1   Ar         5.471280    9.476540    3.095020      0.00      39.9480
    50    1   Ar        12.036800    9.476540    3.095020      0.00      39.9480
    51    1   Ar         5.471280    1.895310   12.380100      0.00      39.9480
    52    1   Ar        12.036800    1.895310   12.380100      0.00      39.9480
    53    1   Ar         5.471280    5.685920   12.380100      0.00      39.9480
    54    1   Ar        12.036800    5.685920   12.380100      0.00      39.9480
    55    1   Ar         5.471280    9.476540   12.380100      0.00      39.9480
    56    1   Ar        12.036800    9.476540   12.380100      0.00      39.9480
    57    1   Ar         1.094260    1.895310    6.190050      0.00      39.9480
    58    1   Ar         7.659820    1.895310    6.190050      0.00      39.9480
    59    1   Ar         1.094260    5.685920    6.190050      0.00      39.9480
    60    1   Ar         7.659820    5.685920    6.190050      0.00      39.9480
    61    1   Ar         1.094260    9.476540    6.190050      0.00      39.9480
    62    1   Ar         7.659820    9.476540    6.190050      0.00      39.9480
    63    1   Ar         4.377030    0.000000    6.190050      0.00      39.9480
    64    1   Ar        10.942600    0.000000    6.190050      0.00      39.9480
    65    1   Ar         4.377030    3.790610    6.190050      0.00      39.9480
    66    1   Ar        10.942600    3.790610    6.190050      0.00      39.9480
    67    1   Ar         4.377030    7.581240    6.190050      0.00      39.9480
    68    1   Ar        10.942600    7.581240    6.190050      0.00      39.9480
    69    1   Ar         4.377030   11.371900    6.190050      0.00      39.9480
    70    1   Ar        10.942600   11.371900    6.190050      0.00      39.9480



 CELL_OPT| Pressure tolerance [bar]:                                       100.0
 CELL_OPT| Keep angles between the cell vectors:                              NO
 CELL_OPT| Keep cell symmetry:                                                NO
 CELL_OPT| Constraint:                                                      NONE

 *******************************************************************************
 ***                     STARTING   CELL   OPTIMIZATION                      ***
 ***                           CONJUGATE GRADIENTS                           ***
 *******************************************************************************

 CELL| Volume [angstrom^3]:                                          2517.114034
 CELL| Vector a [angstrom]:      13.906     0.000     0.000   |a| =    13.905700
 CELL| Vector b [angstrom]:       0.000    12.960     0.000   |b| =    12.959500
 CELL| Vector c [angstrom]:       0.000     0.000    13.968   |c| =    13.967600
 CELL| Angle (b,c), alpha [degree]:                                    90.000000
 CELL| Angle (a,c), beta  [degree]:                                    90.000000
 CELL| Angle (a,b), gamma [degree]:                                    90.000000
 CELL| Numerically orthorhombic:                                             YES

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    16    1   Ar         6.565540   11.371900    9.285080      0.00      39.9480
    17    1   Ar         3.282770    1.895310    0.000000      0.00      39.9480
    18    1   Ar         9.848310    1.895310    0.000000      0.00      39.9480
    19    1   Ar         3.282770    5.685920    0.000000      0.00      39.9480
    20    1   Ar         9.848310    5.685920    0.000000      0.00      39.9480
    21    1   Ar         3.282770    9.476540    0.000000      0.00      39.9480
    22    1   Ar         9.848310    9.476540    0.000000      0.00      39.9480
    23    1   Ar         3.282770    1.895310    9.285080      0.00      39.9480
    24    1   Ar         9.848310    1.895310    9.285080      0.00      39.9480
    25    1   Ar         3.282770    5.685920    9.285080      0.00      39.9480
    26    1   Ar         9.848310    5.685920    9.285080      0.00      39.9480
    27    1   Ar         3.282770    9.476540    9.285080      0.00      39.9480
    28    1   Ar         9.848310    9.476540    9.285080      0.00      39.9480
    29    1   Ar         2.188510    0.000000    3.095020      0.00      39.9480
    30    1   Ar         8.754040    0.000000    3.095020      0.00      39.9480
    31    1   Ar         2.188510    3.790610    3.095020      0.00      39.9480
    32    1   Ar         8.754040    3.790610    3.095020      0.00      39.9480
    33    1   Ar         2.188510    7.581240    3.095020      0.00      39.9480
    34    1   Ar         8.754040    7.581240    3.095020      0.00      39.9480
    35    1   Ar         2.188510   11.371900    3.095020      0.00      39.9480
    36    1   Ar         8.754040   11.371900    3.095020      0.00      39.9480
    37    1   Ar         2.188510    0.000000   12.380100      0.00      39.9480
    38    1   Ar         8.754040    0.000000   12.380100      0.00      39.9480
    39    1   Ar         2.188510    3.790610   12.380100      0.00      39.9480
    40    1   Ar         8.754040    3.790610   12.380100      0.00      39.9480
    41    1   Ar         2.188510    7.581240   12.380100      0.00      39.9480
    42    1   Ar         8.754040    7.581240   12.380100      0.00      39.9480
    43    1   Ar         2.188510   11.371900   12.380100      0.00      39.9480
    44    1   Ar         8.754040   11.371900   12.380100      0.00      39.9480
    45    1   Ar         5.471280    1.895310    3.095020      0.00      39.9480
    46    1   Ar        12.036800    1.895310    3.095020      0.00      39.9480
    47    1   Ar         5.471280    5.685920    3.095020      0.00      39.9480
    48    1   Ar        12.036800    5.685920    3.095020      0.00      39.9480
    49    1   Ar         5.471280    9.476540    3.095020      0.00      39.9480
    50    1   Ar        12.036800    9.476540    3.095020      0.00      39.9480
    51    1   Ar         5.471280    1.895310   12.380100      0.00      39.9480
    52    1   Ar        12.036800    1.895310   12.380100      0.00      39.9480
    53    1   Ar         5.471280    5.685920   12.380100      0.00      39.9480
    54    1   Ar        12.036800    5.685920   12.380100      0.00      39.9480
    55    1   Ar         5.471280    9.476540   12.380100      0.00      39.9480
    56    1   Ar        12.036800    9.476540   12.380100      0.00      39.9480
    57    1   Ar         1.094260    1.895310    6.190050      0.00      39.9480
    58    1   Ar         7.659820    1.895310    6.190050      0.00      39.9480
    59    1   Ar         1.094260    5.685920    6.190050      0.00      39.9480
    60    1   Ar         7.659820    5.685920    6.190050      0.00      39.9480
    61    1   Ar         1.094260    9.476540    6.190050      0.00      39.9480
    62    1   Ar         7.659820    9.476540    6.190050      0.00      39.9480
    63    1   Ar         4.377030    0.000000    6.190050      0.00      39.9480
    64    1   Ar        10.942600    0.000000    6.190050      0.00      39.9480
    65    1   Ar         4.377030    3.790610    6.190050      0.00      39.9480
    66    1   Ar        10.942600    3.790610    6.190050      0.00      39.9480
    67    1   Ar         4.377030    7.581240    6.190050      0.00      39.9480
    68    1   Ar        10.942600    7.581240    6.190050      0.00      39.9480
    69    1   Ar         4.377030   11.371900    6.190050      0.00      39.9480
    70    1   Ar        10.942600   11.371900    6.190050      0.00      39.9480



 CELL_OPT| Pressure tolerance [bar]:                                       100.0
 CELL_OPT| Keep angles between the cell vectors:                             YES
 CELL_OPT| Keep cell symmetry:                                                NO
 CELL_OPT| Constraint:                                                      NONE

 *******************************************************************************
 ***                     STARTING   CELL   OPTIMIZATION                      ***
 ***                           CONJUGATE GRADIENTS                           ***
 *******************************************************************************

 CELL| Volume [angstrom^3]:                                          2517.114034
 CELL| Vector a [angstrom]:      13.906     0.000     0.000   |a| =    13.905700
 CELL| Vector b [angstrom]:       0.000    12.960     0.000   |b| =    12.959500
 CELL| Vector c [angstrom]:       0.000     0.000    13.968   |c| =    13.967600
 CELL| Angle (b,c), alpha [degree]:                                    90.000000
 CELL| Angle (a,c), beta  [degree]:                                    90.000000
 CELL| Angle (a,b), gamma [degree]:                                    90.000000
 CELL| Numerically orthorhombic:                                             YES

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/root/TEST-local-psmp-2022-06-04_11-08-32/Fist/regtest-12/Si_tersoff.inp.out
 SPLINE_INFO| Generating 1 splines for NONBONDED14 interactions 
              Due to 1 different atomic kinds
  ...1
 SPLINE_INFO| Number of unique splines computed:            1
 SPLINE_INFO| Done

 SPLINE_INFO| Generating 1 splines for NONBONDED interactions 
              Due to 1 different atomic kinds
  ...1
 SPLINE_INFO| Number of unique splines computed:            1
 SPLINE_INFO| Done


 MOLECULE KIND INFORMATION


 All atoms are their own molecule, skipping detailed information


 MODULE FIST:  ATOMIC COORDINATES IN ANGSTROM

  Atom  Kind  ATM_TYP       X           Y           Z          q(eff)       Mass

     1    1   Si        -0.918226    0.990376   -0.860048      0.00      28.0855
     2    1   Si         1.479028    0.836273    0.054950      0.00      28.0855
     3    1   Si         1.925152   -1.199510    2.345385      0.00      28.0855
     4    1   Si         0.266555    2.065183    2.059274      0.00      28.0855
     5    1   Si         3.788242    1.028906   -1.015022      0.00      28.0855
     6    1   Si         6.724633    3.579114   -0.717305      0.00      28.0855
     7    1   Si         6.585233    0.503972    1.488895      0.00      28.0855
     8    1   Si         4.685992    1.994961    1.344656      0.00      28.0855
     9    1   Si         0.508713    4.242047    0.507717      0.00      28.0855
    10    1   Si         1.421388    6.497494   -0.272373      0.00      28.0855
    11    1   Si         2.622551    4.614965    1.714435      0.00      28.0855
    12    1   Si        -0.685893    5.112010    2.624594      0.00      28.0855
    13    1   Si         4.642024    4.222212    0.303866      0.00      28.0855
    14    1   Si         5.834243    6.286337    1.177939      0.00      28.0855
    15    1   Si         6.097498    3.076299    3.031547      0.00      28.0855
    16    1   Si         4.362824    6.681948    2.990362      0.00      28.0855
    17    1   Si        -0.356356   -0.550843    3.360639      0.00      28.0855
    18    1   Si         2.702525    1.284557    2.452036      0.00      28.0855
    19    1   Si         2.825242    0.471714    4.802085      0.00      28.0855
    20    1   Si         0.483768    1.627857    4.622986      0.00      28.0855
    21    1   Si         5.439686   -0.089383    4.644714      0.00      28.0855
    22    1   Si         6.064882    2.104572    5.312743      0.00      28.0855
    23    1   Si         5.368093   -0.875089    7.035699      0.00      28.0855
    24    1   Si         3.799684    3.261908    6.113692      0.00      28.0855
    25    1   Si         0.611838    4.243262    4.719472      0.00      28.0855
    26    1   Si         2.027208    6.287116    4.866782      0.00      28.0855
    27    1   Si         1.448781    2.857525    6.749409      0.00      28.0855
    28    1   Si         0.120137    7.312618    5.832985      0.00      28.0855
    29    1   Si         2.745601    3.407532    3.707231      0.00      28.0855
    30    1   Si         4.870229    4.709077    4.237339      0.00      28.0855
    31    1   Si         6.738968    5.405415    5.786823      0.00      28.0855
    32    1   Si         3.511662    5.751478    6.718400      0.00      28.0855



 CELL_OPT| Pressure tolerance [bar]:                                       100.0
 CELL_OPT| Keep angles between the cell vectors:                              NO
 CELL_OPT| Keep cell symmetry:                                                NO
 CELL_OPT| Constraint:                                                      NONE

 *******************************************************************************
 ***                     STARTING   CELL   OPTIMIZATION                      ***
 ***                           CONJUGATE GRADIENTS                           ***
 *******************************************************************************

 CELL| Volume [angstrom^3]:                                           529.361107
 CELL| Vector a [angstrom]:       8.132     0.000     0.000   |a| =     8.132142
 CELL| Vector b [angstrom]:       0.000     8.068     0.000   |b| =     8.068142
 CELL| Vector c [angstrom]:       0.000     0.000     8.068   |c| =     8.068142
 CELL| Angle (b,c), alpha [degree]:                                    90.000000
 CELL| Angle (a,c), beta  [degree]:                                    90.000000
 CELL| Angle (a,b), gamma [degree]:                                    90.000000
 CELL| Numerically orthorhombic:                                             YES

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/root/TEST-local-psmp-2022-06-04_11-08-32/QS/regtest-nonortho/graphite-stm.inp.out
                       1     1          2.000      -0.121496           -3.306073
 

 Total Electron Density at R=0:                                         0.001169
 Re-scaling the density matrix to get the right number of electrons
                  # Electrons              Trace(P)               Scaling factor
                           16                17.321                        0.924


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.15000000                  energy_gap     :    0.01000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.15E+00    0.1     0.46342940       -19.7762785815 -1.98E+01

  *** SCF run converged in     1 steps ***


  Electronic density on regular grids:        -15.9999998817        0.0000001183
  Core density on regular grids:               15.9999998598       -0.0000001402
  Total charge density on r-space grids:       -0.0000000219
  Total charge density g-space grids:          -0.0000000219

  Overlap energy of the core charge distribution:               0.00000199962367
  Self energy of the core charge distribution:                -51.75599398942438
  Core Hamiltonian energy:                                     19.37948607268514
  Hartree energy:                                              19.56730422775909
  Exchange-correlation energy:                                 -6.96707689213650

  Total energy:                                               -19.77627858149298

  outer SCF iter =    1 RMS gradient =   0.46E+00 energy =        -19.7762785815
  outer SCF loop converged in   1 iterations or    1 steps


 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     C        1          4.380843                             -0.380843
       2     C        1          3.355307                              0.644693
       3     C        1          4.727731                             -0.727731
       4     C        1          3.536119                              0.463881
 # Total charge                             16.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       C      1       4.000          4.471                        -0.471
      2       C      1       4.000          3.320                         0.680
      3       C      1       4.000          4.664                        -0.664
      4       C      1       4.000          3.545                         0.455

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!
  
  Eigenvalues of the occupied subspace spin            1
 ---------------------------------------------
      -1.03772957     -0.49782559     -0.14649516     -0.07869797
       0.23586608      0.52619026      0.93429546      0.98423417
 Fermi Energy [eV] :   26.782374
  
  Lowest Eigenvalues of the unoccupied subspace spin            1
 -----------------------------------------------------

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  Core density on regular grids:               14.0000000000        0.0000000000
  Hard and soft densities (Lebedev):          -18.9826309926      -16.0842464014
  Total Rho_soft + Rho1_hard - Rho1_soft      -13.9999910853
  Total charge density (r-space):               0.0000089147
  Total Rho_soft + Rho0_soft (g-space):         0.0027737532

     1 P_Mix/Diag. 0.40E+00    0.0     0.58576347      -101.2012199713 -1.01E+02

  Trace(PS):                                   14.0000000000
  Electronic density on regular grids:        -11.0709954952        2.9290045048
  Core density on regular grids:               14.0000000000        0.0000000000
  Hard and soft densities (Lebedev):          -18.6519270941      -15.7229294467
  Total Rho_soft + Rho1_hard - Rho1_soft      -13.9999931426
  Total charge density (r-space):               0.0000068574
  Total Rho_soft + Rho0_soft (g-space):         0.0027629173

     2 P_Mix/Diag. 0.40E+00    0.0     0.34862459      -101.2017841258 -5.64E-04

  Trace(PS):                                   14.0000000000
  Electronic density on regular grids:        -11.0718564072        2.9281435928
  Core density on regular grids:               14.0000000000        0.0000000000
  Hard and soft densities (Lebedev):          -18.6838353898      -15.7557007446
  Total Rho_soft + Rho1_hard - Rho1_soft      -13.9999910524
  Total charge density (r-space):               0.0000089476
  Total Rho_soft + Rho0_soft (g-space):         0.0027679551

     3 DIIS/Diag.  0.27E+00    0.0     0.37564778      -101.2640124264 -6.22E-02

  Trace(PS):                                   14.0000000000
  Electronic density on regular grids:        -11.0729236748        2.9270763252
  Core density on regular grids:               14.0000000000        0.0000000000
  Hard and soft densities (Lebedev):          -18.7213911203      -15.7943249055
  Total Rho_soft + Rho1_hard - Rho1_soft      -13.9999898896
  Total charge density (r-space):               0.0000101104
  Total Rho_soft + Rho0_soft (g-space):         0.0027720636

     4 DIIS/Diag.  0.38E+00    0.0     0.02385960      -101.3176104470 -5.36E-02

  *** SCF run converged in     4 steps ***


  Electronic density on regular grids:        -11.0729236748        2.9270763252
  Core density on regular grids:               14.0000000000        0.0000000000
  Hard and soft densities (Lebedev):          -18.7213911203      -15.7943249055
  Total Rho_soft + Rho1_hard - Rho1_soft      -13.9999898896
  Total charge density (r-space):               0.0000101104
  Total Rho_soft + Rho0_soft (g-space):         0.0027720636

  Overlap energy of the core charge distribution:               0.00001153685579
  Self energy of the core charge distribution:               -102.02286684691975
  Core Hamiltonian energy:                                     -5.29356629435519
  Hartree energy:                                              38.49994539233195
  Exchange-correlation energy:                                 -5.89032645540321

  GAPW| Exc from hard and soft atomic rho1:                    -6.28503100497899
  GAPW| local Eh = 1 center integrals:                        -20.32577677448785

  Total energy:                                              -101.31761044695726

         Xas orbitals  for the absorbing atom     1 are written in co_tpxfh_pdos-at1_st1.rst


  Ionization potential of the excited atom:                  -11.09642972828303


  Calculation of    19 additional virtual states of the subspace complementary to the  lowest      9 states
 OT| Eigensolver reached convergence in 1 iterations

   Calculate PDOS at iteration step                                  0
 OT| Eigensolver reached convergence in 1 iterations

   Compute           19    additional unoccupied KS orbitals

              ---- PDOS: start iteration on the KS states --- 

   Calculate PDOS at iteration step                                  0

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 MM_DIPOLE| Dipole type                                   periodic (Berry phase)
 MM_DIPOLE| Moment [a.u.]          -0.62723980      -0.00000000      -0.48318965
 MM_DIPOLE| Moment [Debye]         -1.59428440      -0.00000000      -1.22814547
 MM_DIPOLE| Derivative [a.u.]       0.00000000       0.00000000       0.00000000

 Number of electrons:                                                          8
 Number of occupied orbitals:                                                  4
 Number of molecular orbitals:                                                 4

 Number of orbital functions:                                                  6
 Number of independent orbital functions:                                      6

 Extrapolation method: initial_guess


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 P_Mix/Diag. 0.40E+00    0.0     0.65606138       -11.0792995482 -1.11E+01
     2 P_Mix/Diag. 0.40E+00    0.0     0.42196929       -11.7182848928 -6.39E-01
     3 P_Mix/Diag. 0.40E+00    0.0     0.26683659       -12.1643863253 -4.46E-01
     4 P_Mix/Diag. 0.40E+00    0.0     0.16772054       -12.4571912599 -2.93E-01
     5 P_Mix/Diag. 0.40E+00    0.0     0.10526721       -12.6430492912 -1.86E-01
     6 P_Mix/Diag. 0.40E+00    0.0     0.07077606       -12.7587647931 -1.16E-01
     7 DIIS/Diag.  0.80E-02    0.0     0.08145970       -12.8299770605 -7.12E-02
     8 DIIS/Diag.  0.14E-02    0.0     0.00667805       -12.9404776836 -1.11E-01
     9 DIIS/Diag.  0.17E-02    0.0     0.01266317       -12.9404770762  6.07E-07
    10 DIIS/Diag.  0.41E-02    0.0     0.00788845       -12.9404465492  3.05E-05
    11 DIIS/Diag.  0.52E-03    0.0     0.00108644       -12.9404823406 -3.58E-05
    12 DIIS/Diag.  0.33E-06    0.0     0.00000061       -12.9404830271 -6.87E-07
    13 DIIS/Diag.  0.12E-06    0.0     0.00000007       -12.9404830271 -3.78E-13

  *** SCF run converged in    13 steps ***


  Core-core repulsion energy [eV]:                            145.75600938579245
  Core Hamiltonian energy [eV]:                              -586.17695027411548
  Two-electron integral energy [eV]:                          183.81108215067829
  Electronic energy [eV]:                                    -494.27140919877638
  QM/MM Electrostatic energy:                                  -0.13277719159929

  Total energy [eV]:                                         -352.12845094098770

  Atomic reference energy [eV]:                               345.99380923991043
  Heat of formation [kcal/mol]:                              -141.46820958775481


 POPULATION ANALYSIS

  # Atom   Element   Kind        Atomic population                    Net charge
       1      H         1                 0.789062                      0.210938
       2      H         1                 0.790986                      0.209014
       3      O         2                 6.419953                     -0.419953
 # Total charge                           8.000000                      0.000000


 *** WARNING in qs_scf_post_se.F:576 :: Hirshfeld charges not available ***
 *** for semi-empirical calculations!                                   ***

 QMMM| QM/MM Nuclear Electrostatic Potential :                       0.128138385
 QMMM| QMMM Total Energy (QM + QMMM electronic + QMMM nuclear):    -12.812344642
 QMMM| MM energy NOT included in the above term! Check for:  FORCE_EVAL ( QMMM )
 QMMM| that includes both QM, QMMM and MM energy terms!

 ENERGY| Total FORCE_EVAL ( QMMM ) energy [a.u.]:            -12.802997361315409

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =       -12.8029973613
  Used time                  =                0.031
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

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/root/TEST-local-psmp-2022-06-04_11-08-32/QMMM/SE/regtest/water_3_full_num.inp.out
 MM_DIPOLE| Dipole type                                   periodic (Berry phase)
 MM_DIPOLE| Moment [a.u.]          -0.62723980      -0.00000000      -0.48318965
 MM_DIPOLE| Moment [Debye]         -1.59428440      -0.00000000      -1.22814547
 MM_DIPOLE| Derivative [a.u.]       0.00000000       0.00000000       0.00000000

 Number of electrons:                                                          8
 Number of occupied orbitals:                                                  4
 Number of molecular orbitals:                                                 4

 Number of orbital functions:                                                  6
 Number of independent orbital functions:                                      6

 Extrapolation method: initial_guess


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 P_Mix/Diag. 0.40E+00    0.0     0.65606138       -11.0792995482 -1.11E+01
     2 P_Mix/Diag. 0.40E+00    0.0     0.42196929       -11.7182848928 -6.39E-01
     3 P_Mix/Diag. 0.40E+00    0.0     0.26683659       -12.1643863253 -4.46E-01
     4 P_Mix/Diag. 0.40E+00    0.0     0.16772054       -12.4571912599 -2.93E-01
     5 P_Mix/Diag. 0.40E+00    0.0     0.10526721       -12.6430492912 -1.86E-01
     6 P_Mix/Diag. 0.40E+00    0.0     0.07077606       -12.7587647931 -1.16E-01
     7 DIIS/Diag.  0.80E-02    0.0     0.08145970       -12.8299770605 -7.12E-02
     8 DIIS/Diag.  0.14E-02    0.0     0.00667805       -12.9404776836 -1.11E-01
     9 DIIS/Diag.  0.17E-02    0.0     0.01266317       -12.9404770762  6.07E-07
    10 DIIS/Diag.  0.41E-02    0.0     0.00788845       -12.9404465492  3.05E-05
    11 DIIS/Diag.  0.52E-03    0.0     0.00108644       -12.9404823406 -3.58E-05
    12 DIIS/Diag.  0.33E-06    0.0     0.00000061       -12.9404830271 -6.87E-07
    13 DIIS/Diag.  0.12E-06    0.0     0.00000007       -12.9404830271 -3.78E-13

  *** SCF run converged in    13 steps ***


  Core-core repulsion energy [eV]:                            145.75600938579245
  Core Hamiltonian energy [eV]:                              -586.17695027411548
  Two-electron integral energy [eV]:                          183.81108215067829
  Electronic energy [eV]:                                    -494.27140919877638
  QM/MM Electrostatic energy:                                  -0.13277719159929

  Total energy [eV]:                                         -352.12845094098770

  Atomic reference energy [eV]:                               345.99380923991043
  Heat of formation [kcal/mol]:                              -141.46820958775481


 POPULATION ANALYSIS

  # Atom   Element   Kind        Atomic population                    Net charge
       1      H         1                 0.789062                      0.210938
       2      H         1                 0.790986                      0.209014
       3      O         2                 6.419953                     -0.419953
 # Total charge                           8.000000                      0.000000


 *** WARNING in qs_scf_post_se.F:576 :: Hirshfeld charges not available ***
 *** for semi-empirical calculations!                                   ***

 QMMM| QM/MM Nuclear Electrostatic Potential :                       0.128138385
 QMMM| QMMM Total Energy (QM + QMMM electronic + QMMM nuclear):    -12.812344642
 QMMM| MM energy NOT included in the above term! Check for:  FORCE_EVAL ( QMMM )
 QMMM| that includes both QM, QMMM and MM energy terms!

 ENERGY| Total FORCE_EVAL ( QMMM ) energy [a.u.]:            -12.802997361315409

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =       -12.8029973613
  Used time                  =                0.032
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

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 CELL| Volume [angstrom^3]:                                          1293.212057
 CELL| Vector a [angstrom]:      10.895     0.000     0.000   |a| =    10.894900
 CELL| Vector b [angstrom]:       0.000    10.895     0.000   |b| =    10.894900
 CELL| Vector c [angstrom]:       0.000     0.000    10.895   |c| =    10.894900
 CELL| Angle (b,c), alpha [degree]:                                    90.000000
 CELL| Angle (a,c), beta  [degree]:                                    90.000000
 CELL| Angle (a,b), gamma [degree]:                                    90.000000
 CELL| Numerically orthorhombic:                                             YES

 CELL_REF| Volume [angstrom^3]:                                      1293.212057
 CELL_REF| Vector a [angstrom    10.895     0.000     0.000   |a| =    10.894900
 CELL_REF| Vector b [angstrom     0.000    10.895     0.000   |b| =    10.894900
 CELL_REF| Vector c [angstrom     0.000     0.000    10.895   |c| =    10.894900
 CELL_REF| Angle (b,c), alpha [degree]:                                90.000000
 CELL_REF| Angle (a,c), beta  [degree]:                                90.000000
 CELL_REF| Angle (a,b), gamma [degree]:                                90.000000
 CELL_REF| Numerically orthorhombic:                                         YES

 EWALD| Summation is done by:                                               SPME
 EWALD| Alpha parameter [       ANGSTROM^-1]                              0.3500
 EWALD| Real Space Cutoff [          ANGSTROM]                            9.6398
 EWALD| G-space max. Miller index                         16        16        16
 EWALD| Spline interpolation order                                             6

 CELL_TOP| Volume [angstrom^3]:                                      1293.212057
 CELL_TOP| Vector a [angstrom    10.895     0.000     0.000   |a| =    10.894900
 CELL_TOP| Vector b [angstrom     0.000    10.895     0.000   |b| =    10.894900
 CELL_TOP| Vector c [angstrom     0.000     0.000    10.895   |c| =    10.894900
 CELL_TOP| Angle (b,c), alpha [degree]:                                90.000000
 CELL_TOP| Angle (a,c), beta  [degree]:                                90.000000
 CELL_TOP| Angle (a,b), gamma [degree]:                                90.000000
 CELL_TOP| Numerically orthorhombic:                                         YES
 CHARGE_INFO| Total Charge of the Classical System:                     0.000000
 
 FORCEFIELD| WARNING: A non Critical ForceField parameter is missing! CP2K GOES!
 FORCEFIELD| Non critical parameters are:Urey-Bradley,Torsions,Impropers, Opbends and 1-4
 FORCEFIELD| All missing parameters will not contribute to the potential energy!
 FORCEFIELD| Activate the print key FF_INFO to have a list of missing parameters
 

 SPLINE_INFO| Generating 3 splines for NONBONDED14 interactions 
              Due to 2 different atomic kinds
  ...1  ...2  ...3
 SPLINE_INFO| Number of unique splines computed:            1
 SPLINE_INFO| Done

 SPLINE_INFO| Generating 3 splines for NONBONDED interactions 
              Due to 2 different atomic kinds
  ...1  ...2  ...3
 SPLINE_INFO| Number of unique splines computed:            3
 SPLINE_INFO| Done

 BFGS| Use rational function optimization for step estimation:                NO
 BFGS| Use model Hessian for initial guess:                                  YES
 BFGS| Restart Hessian:                                                       NO
 BFGS| Trust radius:                                                       0.472

 *******************************************************************************
 ***                     STARTING GEOMETRY OPTIMIZATION                      ***
 ***                                   BFGS                                  ***
 *******************************************************************************

 ENERGY| Total FORCE_EVAL ( FIST ) energy [a.u.]:            -77.461096471995660

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =       -77.4610964720
  Used time                  =                0.033
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

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     47      2      O          -0.000000     0.000000    -0.000514
     48      2      O          -0.000000     0.000000     0.000514
     49      1      U           0.000000     0.000000    -0.000000
     50      1      U           0.000000    -0.000000    -0.000000
     51      1      U           0.000000     0.000000    -0.000000
     52      1      U          -0.000000    -0.000000     0.000000
     53      2      O           0.000000     0.000000    -0.000514
     54      2      O          -0.000000     0.000000     0.000514
     55      2      O           0.000000    -0.000000     0.000514
     56      2      O           0.000000     0.000000     0.000514
     57      2      O           0.000000     0.000000    -0.000514
     58      2      O           0.000000     0.000000    -0.000514
     59      2      O           0.000000    -0.000000    -0.000514
     60      2      O           0.000000    -0.000000     0.000514
     61      1      U           0.000000    -0.000000     0.000000
     62      1      U           0.000000     0.000000    -0.000000
     63      1      U           0.000000     0.000000    -0.000000
     64      1      U          -0.000000    -0.000000     0.000000
     65      2      O          -0.000000    -0.000000    -0.000514
     66      2      O          -0.000000     0.000000     0.000514
     67      2      O           0.000000    -0.000000     0.000514
     68      2      O           0.000000     0.000000     0.000514
     69      2      O           0.000000    -0.000000    -0.000514
     70      2      O           0.000000     0.000000    -0.000514
     71      2      O           0.000000    -0.000000    -0.000514
     72      2      O           0.000000    -0.000000     0.000514
     73      1      U           0.000000     0.000000     0.000000
     74      1      U           0.000000    -0.000000    -0.000000
     75      1      U          -0.000000     0.000000    -0.000000
     76      1      U           0.000000     0.000000    -0.000000
     77      2      O          -0.000000    -0.000000    -0.000514
     78      2      O          -0.000000    -0.000000     0.000514
     79      2      O          -0.000000     0.000000     0.000514
     80      2      O           0.000000    -0.000000     0.000514
     81      2      O          -0.000000     0.000000    -0.000514
     82      2      O           0.000000    -0.000000    -0.000514
     83      2      O          -0.000000    -0.000000    -0.000514
     84      2      O          -0.000000    -0.000000     0.000514
     85      1      U           0.000000     0.000000     0.000000
     86      1      U           0.000000    -0.000000    -0.000000
     87      1      U          -0.000000     0.000000    -0.000000
     88      1      U           0.000000     0.000000     0.000000
     89      2      O          -0.000000    -0.000000    -0.000514
     90      2      O          -0.000000    -0.000000     0.000514
     91      2      O          -0.000000    -0.000000     0.000514
     92      2      O          -0.000000    -0.000000     0.000514
     93      2      O          -0.000000     0.000000    -0.000514
     94      2      O           0.000000    -0.000000    -0.000514
     95      2      O          -0.000000     0.000000    -0.000514
     96      2      O          -0.000000    -0.000000     0.000514
 SUM OF ATOMIC FORCES          -0.000000     0.000000    -0.000000     0.000000

 STRESS| Analytical stress tensor [GPa]
 STRESS|                        x                   y                   z
 STRESS|      x       -1.32984267068E+00   2.28825874500E+00   2.22452289206E-15
 STRESS|      y        2.28825874500E+00  -1.32984267068E+00   3.65094345562E-15
 STRESS|      z        2.22452289206E-15   3.65094345562E-15  -1.45893654521E+00
 STRESS| 1/3 Trace                                            -1.37287396219E+00
 STRESS| Determinant                                           5.05907628540E+00

 STRESS| Eigenvectors and eigenvalues of the analytical stress tensor [GPa]
 STRESS|                        1                   2                   3
 STRESS| Eigenvalues  -3.61810141568E+00  -1.45893654521E+00   9.58416074322E-01
 STRESS|      x           0.707106781187     -0.000000000000      0.707106781187
 STRESS|      y          -0.707106781187     -0.000000000000      0.707106781187
 STRESS|      z           0.000000000000      1.000000000000      0.000000000000

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =       -77.4482475656
  Used time                  =                0.034
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

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     49      1      U           0.000000     0.000000    -0.000000
     50      1      U           0.000000    -0.000000    -0.000000
     51      1      U           0.000000    -0.000000    -0.000000
     52      1      U          -0.000000    -0.000000     0.000000
     53      2      O          -0.000000    -0.000000    -0.013957
     54      2      O           0.000000    -0.000000     0.013957
     55      2      O           0.000000     0.000000     0.013957
     56      2      O           0.000000     0.000000     0.013957
     57      2      O           0.000000     0.000000    -0.013957
     58      2      O           0.000000     0.000000    -0.013957
     59      2      O           0.000000    -0.000000    -0.013957
     60      2      O           0.000000    -0.000000     0.013957
     61      1      U           0.000000     0.000000     0.000000
     62      1      U           0.000000    -0.000000    -0.000000
     63      1      U           0.000000     0.000000    -0.000000
     64      1      U          -0.000000    -0.000000     0.000000
     65      2      O          -0.000000    -0.000000    -0.013957
     66      2      O           0.000000    -0.000000     0.013957
     67      2      O           0.000000     0.000000     0.013957
     68      2      O           0.000000     0.000000     0.013957
     69      2      O           0.000000     0.000000    -0.013957
     70      2      O           0.000000     0.000000    -0.013957
     71      2      O           0.000000    -0.000000    -0.013957
     72      2      O           0.000000    -0.000000     0.013957
     73      1      U           0.000000     0.000000     0.000000
     74      1      U           0.000000    -0.000000    -0.000000
     75      1      U          -0.000000     0.000000    -0.000000
     76      1      U           0.000000     0.000000     0.000000
     77      2      O          -0.000000    -0.000000    -0.013957
     78      2      O          -0.000000    -0.000000     0.013957
     79      2      O          -0.000000     0.000000     0.013957
     80      2      O           0.000000    -0.000000     0.013957
     81      2      O          -0.000000     0.000000    -0.013957
     82      2      O           0.000000    -0.000000    -0.013957
     83      2      O          -0.000000    -0.000000    -0.013957
     84      2      O          -0.000000     0.000000     0.013957
     85      1      U          -0.000000     0.000000     0.000000
     86      1      U           0.000000    -0.000000    -0.000000
     87      1      U          -0.000000     0.000000    -0.000000
     88      1      U           0.000000     0.000000     0.000000
     89      2      O           0.000000     0.000000    -0.013957
     90      2      O          -0.000000    -0.000000     0.013957
     91      2      O          -0.000000     0.000000     0.013957
     92      2      O           0.000000    -0.000000     0.013957
     93      2      O          -0.000000     0.000000    -0.013957
     94      2      O           0.000000    -0.000000    -0.013957
     95      2      O           0.000000     0.000000    -0.013957
     96      2      O           0.000000     0.000000     0.013957
 SUM OF SHELL FORCES            0.000000    -0.000000     0.000000     0.000000

 GRAND TOTAL FORCE              0.000000     0.000000     0.000000     0.000000

 STRESS| Analytical stress tensor [GPa]
 STRESS|                        x                   y                   z
 STRESS|      x        2.72516305697E-02   3.55950063851E+00   7.85197916504E-15
 STRESS|      y        3.55950063851E+00   2.72516305694E-02   9.99034150434E-15
 STRESS|      z        7.85197916504E-15   9.99034150434E-15  -1.73997104750E-01
 STRESS| 1/3 Trace                                            -3.98312812037E-02
 STRESS| Determinant                                           2.20442189230E+00

 STRESS| Eigenvectors and eigenvalues of the analytical stress tensor [GPa]
 STRESS|                        1                   2                   3
 STRESS| Eigenvalues  -3.53224900795E+00  -1.73997104750E-01   3.58675226908E+00
 STRESS|      x          -0.707106781187     -0.000000000000      0.707106781187
 STRESS|      y           0.707106781187     -0.000000000000      0.707106781187
 STRESS|      z          -0.000000000000      1.000000000000      0.000000000000

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -118.5221931467
  Used time                  =                0.012
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

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    11 OT DIIS     0.15E+00    0.0     0.00260576      -114.4663191315 -1.25E-02
    12 OT DIIS     0.15E+00    0.0     0.00222863      -114.4827567941 -1.64E-02
    13 OT DIIS     0.15E+00    0.0     0.00205254      -114.4895774651 -6.82E-03
    14 OT DIIS     0.15E+00    0.0     0.00161408      -114.4999018454 -1.03E-02
    15 OT DIIS     0.15E+00    0.0     0.00133106      -114.5037580108 -3.86E-03
    16 OT DIIS     0.15E+00    0.0     0.00106430      -114.5080865059 -4.33E-03
    17 OT DIIS     0.15E+00    0.0     0.00101414      -114.5096537640 -1.57E-03
    18 OT DIIS     0.15E+00    0.0     0.00078033      -114.5113307321 -1.68E-03
    19 OT DIIS     0.15E+00    0.0     0.00068093      -114.5123256741 -9.95E-04
    20 OT DIIS     0.15E+00    0.0     0.00058329      -114.5131299042 -8.04E-04

  Leaving inner SCF loop after reaching    20 steps.


  Core-core repulsion energy [eV]:                          21957.98826140562596
  Core Hamiltonian energy [eV]:                             -5075.27798595187323
  Two-electron integral energy [eV]:                       -39997.54201978443598
  Electronic energy [eV]:                                  -25074.04899584409213

  Total energy [eV]:                                        -3116.06073443846481

  Atomic reference energy [eV]:                              3112.15300829284843
  Heat of formation [kcal/mol]:                               -90.11431283468330

  outer SCF iter =    2 RMS gradient =   0.58E-03 energy =       -114.5131299042

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : NONE
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    0.0     0.00061991      -114.5135918505 -4.62E-04
     2 OT DIIS     0.15E+00    0.0     0.00065691      -114.5139077919 -3.16E-04
     3 OT DIIS     0.15E+00    0.0     0.00052127      -114.5140542003 -1.46E-04
     4 OT DIIS     0.15E+00    0.0     0.00048639      -114.5148950536 -8.41E-04
     5 OT DIIS     0.15E+00    0.0     0.00028636      -114.5153526837 -4.58E-04
     6 OT DIIS     0.15E+00    0.0     0.00027881      -114.5155596149 -2.07E-04
     7 OT DIIS     0.15E+00    0.0     0.00015290      -114.5158273588 -2.68E-04
     8 OT DIIS     0.15E+00    0.0     0.00009901      -114.5158573076 -2.99E-05

  *** SCF run converged in     8 steps ***


  Core-core repulsion energy [eV]:                          21957.98826140562596
  Core Hamiltonian energy [eV]:                             -5075.60986027291528
  Two-electron integral energy [eV]:                       -39997.02670398581540
  Electronic energy [eV]:                                  -25074.12321226582208

  Total energy [eV]:                                        -3116.13495086019702

  Atomic reference energy [eV]:                              3112.15300829284843
  Heat of formation [kcal/mol]:                               -91.82578431355377

  outer SCF iter =    3 RMS gradient =   0.99E-04 energy =       -114.5158573076
  outer SCF loop converged in   3 iterations or   48 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -114.515873969001973

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -114.5158739690
  Used time                  =                0.631
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
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===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
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EXIT CODE:  255  MEANING:  RUNTIME FAIL
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/root/TEST-local-psmp-2022-06-04_11-08-32/SE/regtest-2-2/Pt-cis-2xpet3Cl2-si.inp.out
    11 OT DIIS     0.15E+00    0.0     0.00260576      -114.4663191348 -1.25E-02
    12 OT DIIS     0.15E+00    0.0     0.00222863      -114.4827567974 -1.64E-02
    13 OT DIIS     0.15E+00    0.0     0.00205254      -114.4895774686 -6.82E-03
    14 OT DIIS     0.15E+00    0.0     0.00161408      -114.4999018490 -1.03E-02
    15 OT DIIS     0.15E+00    0.0     0.00133106      -114.5037580145 -3.86E-03
    16 OT DIIS     0.15E+00    0.0     0.00106430      -114.5080865097 -4.33E-03
    17 OT DIIS     0.15E+00    0.0     0.00101414      -114.5096537678 -1.57E-03
    18 OT DIIS     0.15E+00    0.0     0.00078033      -114.5113307360 -1.68E-03
    19 OT DIIS     0.15E+00    0.0     0.00068093      -114.5123256779 -9.95E-04
    20 OT DIIS     0.15E+00    0.0     0.00058329      -114.5131299081 -8.04E-04

  Leaving inner SCF loop after reaching    20 steps.


  Core-core repulsion energy [eV]:                          21957.98826140562596
  Core Hamiltonian energy [eV]:                             -5075.27798581021671
  Two-electron integral energy [eV]:                       -39997.54202028075815
  Electronic energy [eV]:                                  -25074.04899595059760

  Total energy [eV]:                                        -3116.06073454497027

  Atomic reference energy [eV]:                              3112.15300829284843
  Heat of formation [kcal/mol]:                               -90.11431529076192

  outer SCF iter =    2 RMS gradient =   0.58E-03 energy =       -114.5131299081

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : NONE
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    0.0     0.00061991      -114.5135918544 -4.62E-04
     2 OT DIIS     0.15E+00    0.0     0.00065691      -114.5139077958 -3.16E-04
     3 OT DIIS     0.15E+00    0.0     0.00052127      -114.5140542043 -1.46E-04
     4 OT DIIS     0.15E+00    0.0     0.00048639      -114.5148950576 -8.41E-04
     5 OT DIIS     0.15E+00    0.0     0.00028636      -114.5153526876 -4.58E-04
     6 OT DIIS     0.15E+00    0.0     0.00027881      -114.5155596189 -2.07E-04
     7 OT DIIS     0.15E+00    0.0     0.00015290      -114.5158273628 -2.68E-04
     8 OT DIIS     0.15E+00    0.0     0.00009901      -114.5158573116 -2.99E-05

  *** SCF run converged in     8 steps ***


  Core-core repulsion energy [eV]:                          21957.98826140562596
  Core Hamiltonian energy [eV]:                             -5075.60986015133403
  Two-electron integral energy [eV]:                       -39997.02670444535033
  Electronic energy [eV]:                                  -25074.12321237401193

  Total energy [eV]:                                        -3116.13495096838233

  Atomic reference energy [eV]:                              3112.15300829284843
  Heat of formation [kcal/mol]:                               -91.82578680836977

  outer SCF iter =    3 RMS gradient =   0.99E-04 energy =       -114.5158573116
  outer SCF loop converged in   3 iterations or   48 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -114.515873972977374

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -114.5158739730
  Used time                  =                0.633
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

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===================================================================================
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===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
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===================================================================================

===================================================================================
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EXIT CODE:  255  MEANING:  RUNTIME FAIL
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/root/TEST-local-psmp-2022-06-04_11-08-32/SE/regtest-2-2/Pt-cis-2xpet3Cl2-si-noc.inp.out
    11 OT DIIS     0.15E+00    0.0     0.00260576      -114.4663191315 -1.25E-02
    12 OT DIIS     0.15E+00    0.0     0.00222863      -114.4827567941 -1.64E-02
    13 OT DIIS     0.15E+00    0.0     0.00205254      -114.4895774651 -6.82E-03
    14 OT DIIS     0.15E+00    0.0     0.00161408      -114.4999018454 -1.03E-02
    15 OT DIIS     0.15E+00    0.0     0.00133106      -114.5037580108 -3.86E-03
    16 OT DIIS     0.15E+00    0.0     0.00106430      -114.5080865059 -4.33E-03
    17 OT DIIS     0.15E+00    0.0     0.00101414      -114.5096537640 -1.57E-03
    18 OT DIIS     0.15E+00    0.0     0.00078033      -114.5113307321 -1.68E-03
    19 OT DIIS     0.15E+00    0.0     0.00068093      -114.5123256741 -9.95E-04
    20 OT DIIS     0.15E+00    0.0     0.00058329      -114.5131299042 -8.04E-04

  Leaving inner SCF loop after reaching    20 steps.


  Core-core repulsion energy [eV]:                          21957.98826140562596
  Core Hamiltonian energy [eV]:                             -5075.27798595187323
  Two-electron integral energy [eV]:                       -39997.54201978443598
  Electronic energy [eV]:                                  -25074.04899584409213

  Total energy [eV]:                                        -3116.06073443846481

  Atomic reference energy [eV]:                              3112.15300829284843
  Heat of formation [kcal/mol]:                               -90.11431283468330

  outer SCF iter =    2 RMS gradient =   0.58E-03 energy =       -114.5131299042

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : NONE
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    0.0     0.00061991      -114.5135918505 -4.62E-04
     2 OT DIIS     0.15E+00    0.0     0.00065691      -114.5139077919 -3.16E-04
     3 OT DIIS     0.15E+00    0.0     0.00052127      -114.5140542003 -1.46E-04
     4 OT DIIS     0.15E+00    0.0     0.00048639      -114.5148950536 -8.41E-04
     5 OT DIIS     0.15E+00    0.0     0.00028636      -114.5153526837 -4.58E-04
     6 OT DIIS     0.15E+00    0.0     0.00027881      -114.5155596149 -2.07E-04
     7 OT DIIS     0.15E+00    0.0     0.00015290      -114.5158273588 -2.68E-04
     8 OT DIIS     0.15E+00    0.0     0.00009901      -114.5158573076 -2.99E-05

  *** SCF run converged in     8 steps ***


  Core-core repulsion energy [eV]:                          21957.98826140562596
  Core Hamiltonian energy [eV]:                             -5075.60986027291528
  Two-electron integral energy [eV]:                       -39997.02670398581540
  Electronic energy [eV]:                                  -25074.12321226582208

  Total energy [eV]:                                        -3116.13495086019702

  Atomic reference energy [eV]:                              3112.15300829284843
  Heat of formation [kcal/mol]:                               -91.82578431355377

  outer SCF iter =    3 RMS gradient =   0.99E-04 energy =       -114.5158573076
  outer SCF loop converged in   3 iterations or   48 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -114.515873969001973

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -114.5158739690
  Used time                  =                0.641
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

===================================================================================
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===================================================================================
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===================================================================================
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EXIT CODE:  255  MEANING:  RUNTIME FAIL
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/root/TEST-local-psmp-2022-06-04_11-08-32/QS/regtest-gapw-1/CH3SH_xastpfh_overlap.inp.out
  Electronic density on regular grids:        -14.9810719069       11.0189280931
  Core density on regular grids:               26.0000000000        0.0000000000
  Hard and soft densities (Lebedev):          -34.0968620794      -24.0779344297
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.9999995565
  Total charge density (r-space):               1.0000004435
  Total Rho_soft + Rho0_soft (g-space):         1.0000004040

     7 DIIS/Diag.  0.30E-02    0.1     0.03599276      -430.5191599546 -2.85E-05

         Xas orbitals  for the absorbing atom     1 are written in CH3SH_xastpfh_overlap-at1_st1.rst


  Trace(PS):                                   25.0000000000
  Electronic density on regular grids:        -14.9811380568       11.0188619432
  Core density on regular grids:               26.0000000000        0.0000000000
  Hard and soft densities (Lebedev):          -34.0935207729      -24.0746592727
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.9999995569
  Total charge density (r-space):               1.0000004431
  Total Rho_soft + Rho0_soft (g-space):         1.0000004033

     8 DIIS/Diag.  0.14E-02    0.1     0.02309416      -430.5191091498  5.08E-05

         Xas orbitals  for the absorbing atom     1 are written in CH3SH_xastpfh_overlap-at1_st1.rst


  Trace(PS):                                   25.0000000000
  Electronic density on regular grids:        -14.9811622157       11.0188377843
  Core density on regular grids:               26.0000000000        0.0000000000
  Hard and soft densities (Lebedev):          -34.0941080841      -24.0752707431
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.9999995568
  Total charge density (r-space):               1.0000004432
  Total Rho_soft + Rho0_soft (g-space):         1.0000004033

     9 DIIS/Diag.  0.61E-03    0.1     0.01809868      -430.5190860406  2.31E-05

         Xas orbitals  for the absorbing atom     1 are written in CH3SH_xastpfh_overlap-at1_st1.rst


  Trace(PS):                                   25.0000000000
  Electronic density on regular grids:        -14.9811085055       11.0188914945
  Core density on regular grids:               26.0000000000        0.0000000000
  Hard and soft densities (Lebedev):          -34.0936261176      -24.0747350665
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.9999995566
  Total charge density (r-space):               1.0000004434
  Total Rho_soft + Rho0_soft (g-space):         1.0000004035

    10 DIIS/Diag.  0.52E-03    0.1     0.00429789      -430.5190793629  6.68E-06

  *** SCF run NOT converged ***


  Electronic density on regular grids:        -14.9811085055       11.0188914945
  Core density on regular grids:               26.0000000000        0.0000000000
  Hard and soft densities (Lebedev):          -34.0936261176      -24.0747350665
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.9999995566
  Total charge density (r-space):               1.0000004434
  Total Rho_soft + Rho0_soft (g-space):         1.0000004035

  Overlap energy of the core charge distribution:               0.00000280990525
  Self energy of the core charge distribution:               -206.69813458336881
  Core Hamiltonian energy:                                   -228.12008032355590
  Hartree energy:                                              61.90047007764402
  Exchange-correlation energy:                                 -6.25808819107071

  GAPW| Exc from hard and soft atomic rho1:                   -23.13088535026741
  GAPW| local Eh = 1 center integrals:                        -28.21236380220066

  Total energy:                                              -430.51907936291428

         Xas orbitals  for the absorbing atom     1 are written in CH3SH_xastpfh_overlap-at1_st1.rst


  Ionization potential of the excited atom:                   -6.97766164914765


  Calculation of    20 additional virtual states of the subspace complementary to the  lowest     14 states

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EXIT CODE:  255  MEANING:  RUNTIME FAIL
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/root/TEST-local-psmp-2022-06-04_11-08-32/QS/regtest-gapw-1/CH3SH_xastpfh_list.inp.out
  Electronic density on regular grids:        -14.9810806638       11.0189193362
  Core density on regular grids:               26.0000000000        0.0000000000
  Hard and soft densities (Lebedev):          -34.0966941845      -24.0777752918
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.9999995565
  Total charge density (r-space):               1.0000004435
  Total Rho_soft + Rho0_soft (g-space):         1.0000004025

     7 DIIS/Diag.  0.28E-02    0.1     0.03132919      -430.5191349866 -1.34E-05

         Xas orbitals  for the absorbing atom     1 are written in CH3SH_xastpfh_list-at1_st1.rst


  Trace(PS):                                   25.0000000000
  Electronic density on regular grids:        -14.9811178045       11.0188821955
  Core density on regular grids:               26.0000000000        0.0000000000
  Hard and soft densities (Lebedev):          -34.0934289435      -24.0745471912
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.9999995568
  Total charge density (r-space):               1.0000004432
  Total Rho_soft + Rho0_soft (g-space):         1.0000004027

     8 DIIS/Diag.  0.12E-02    0.1     0.02114707      -430.5191009084  3.41E-05

         Xas orbitals  for the absorbing atom     1 are written in CH3SH_xastpfh_list-at1_st1.rst


  Trace(PS):                                   25.0000000000
  Electronic density on regular grids:        -14.9811862910       11.0188137090
  Core density on regular grids:               26.0000000000        0.0000000000
  Hard and soft densities (Lebedev):          -34.0938708597      -24.0750575939
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.9999995569
  Total charge density (r-space):               1.0000004431
  Total Rho_soft + Rho0_soft (g-space):         1.0000004030

     9 DIIS/Diag.  0.64E-03    0.1     0.01380683      -430.5190837536  1.72E-05

         Xas orbitals  for the absorbing atom     1 are written in CH3SH_xastpfh_list-at1_st1.rst


  Trace(PS):                                   25.0000000000
  Electronic density on regular grids:        -14.9811029489       11.0188970511
  Core density on regular grids:               26.0000000000        0.0000000000
  Hard and soft densities (Lebedev):          -34.0936709935      -24.0747743859
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.9999995565
  Total charge density (r-space):               1.0000004435
  Total Rho_soft + Rho0_soft (g-space):         1.0000004035

    10 DIIS/Diag.  0.57E-03    0.1     0.00428462      -430.5190789688  4.78E-06

  *** SCF run NOT converged ***


  Electronic density on regular grids:        -14.9811029489       11.0188970511
  Core density on regular grids:               26.0000000000        0.0000000000
  Hard and soft densities (Lebedev):          -34.0936709935      -24.0747743859
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.9999995565
  Total charge density (r-space):               1.0000004435
  Total Rho_soft + Rho0_soft (g-space):         1.0000004035

  Overlap energy of the core charge distribution:               0.00000280990525
  Self energy of the core charge distribution:               -206.69813458336881
  Core Hamiltonian energy:                                   -228.12011788347019
  Hartree energy:                                              61.90052332810923
  Exchange-correlation energy:                                 -6.25807008283205

  GAPW| Exc from hard and soft atomic rho1:                   -23.13087489950501
  GAPW| local Eh = 1 center integrals:                        -28.21240765761702

  Total energy:                                              -430.51907896877856

         Xas orbitals  for the absorbing atom     1 are written in CH3SH_xastpfh_list-at1_st1.rst


  Ionization potential of the excited atom:                   -6.97763873180484


  Calculation of    20 additional virtual states of the subspace complementary to the  lowest     14 states

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EXIT CODE:  255  MEANING:  RUNTIME FAIL
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/root/TEST-local-psmp-2022-06-04_11-08-32/QS/regtest-gapw-1/CO_xastpfh_gsot.inp.out
  Core density on regular grids:               14.0000000000        0.0000000000
  Hard and soft densities (Lebedev):          -17.2047795266      -14.2227054446
  Total Rho_soft + Rho1_hard - Rho1_soft      -12.9985636126
  Total charge density (r-space):               1.0014363874
  Total Rho_soft + Rho0_soft (g-space):         1.4299585004

     8 P_Mix/Diag. 0.40E+00    0.0     0.43374636       -87.6168885595 -1.14E-02

         Xas orbitals  for the absorbing atom     1 are written in CO_xastpfh_gsot-at1_st1.rst


************************************************************************
 WARNING: rho0 calculated on the local grid is  :                      0.11034352E+02
          rho0 calculated on the global grid is :                      0.11464298E+02
          bad integration
************************************************************************


  Trace(PS):                                   13.0000000000
  Electronic density on regular grids:        -10.0315773929        3.9684226071
  Core density on regular grids:               14.0000000000        0.0000000000
  Hard and soft densities (Lebedev):          -17.3864664349      -14.4208185136
  Total Rho_soft + Rho1_hard - Rho1_soft      -12.9972253142
  Total charge density (r-space):               1.0027746858
  Total Rho_soft + Rho0_soft (g-space):         1.4327208882

     9 P_Mix/Diag. 0.40E+00    0.0     0.43439323       -87.6250846700 -8.20E-03

         Xas orbitals  for the absorbing atom     1 are written in CO_xastpfh_gsot-at1_st1.rst


************************************************************************
 WARNING: rho0 calculated on the local grid is  :                      0.11017788E+02
          rho0 calculated on the global grid is :                      0.11446270E+02
          bad integration
************************************************************************


  Trace(PS):                                   13.0000000000
  Electronic density on regular grids:        -10.0163673549        3.9836326451
  Core density on regular grids:               14.0000000000        0.0000000000
  Hard and soft densities (Lebedev):          -17.2046115329      -14.2223994846
  Total Rho_soft + Rho1_hard - Rho1_soft      -12.9985794033
  Total charge density (r-space):               1.0014205967
  Total Rho_soft + Rho0_soft (g-space):         1.4299022704

    10 P_Mix/Diag. 0.40E+00    0.0     0.43308038       -87.6293798943 -4.30E-03

  *** SCF run NOT converged ***


  Electronic density on regular grids:        -10.0163673549        3.9836326451
  Core density on regular grids:               14.0000000000        0.0000000000
  Hard and soft densities (Lebedev):          -17.2046115329      -14.2223994846
  Total Rho_soft + Rho1_hard - Rho1_soft      -12.9985794033
  Total charge density (r-space):               1.0014205967
  Total Rho_soft + Rho0_soft (g-space):         1.4299022704

  Overlap energy of the core charge distribution:               0.00001153685579
  Self energy of the core charge distribution:               -102.02286684691975
  Core Hamiltonian energy:                                     -5.80312119963751
  Hartree energy:                                              51.84083499052934
  Exchange-correlation energy:                                 -5.36029411248658

  GAPW| Exc from hard and soft atomic rho1:                    -6.33421644883609
  GAPW| local Eh = 1 center integrals:                        -19.94972781382427

  Total energy:                                               -87.62937989431909

         Xas orbitals  for the absorbing atom     1 are written in CO_xastpfh_gsot-at1_st1.rst


  Ionization potential of the excited atom:                  -14.06951669376508


  Calculation of    20 additional virtual states of the subspace complementary to the  lowest      7 states

===================================================================================
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===================================================================================
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===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
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===================================================================================
EXIT CODE:  255  MEANING:  RUNTIME FAIL
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/root/TEST-local-psmp-2022-06-04_11-08-32/Fist/regtest-1-4/multipole_dipole.dbg_f_real.inp.out : 
 ENERGY| Total FORCE_EVAL : ref = -0.386351982869722 new = -0.386351982869726  
 relative error :   1.03449783e-14 >  numerical tolerance = 1.0E-14  
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/root/TEST-local-psmp-2022-06-04_11-08-32/SE/regtest-3-2/LM-KSDO.inp.out

  # Atom   Element   Kind        Atomic population                    Net charge
       1      C         1                 4.039979                     -0.039979
       2      C         1                 4.043350                     -0.043350
       3      C         1                 4.055696                     -0.055696
       4      C         1                 4.059426                     -0.059426
       5      C         1                 4.037917                     -0.037917
       6      C         1                 4.020084                     -0.020084
       7      C         1                 4.004173                     -0.004173
       8      C         1                 4.016580                     -0.016580
       9      C         1                 4.045673                     -0.045673
      10      C         1                 4.041267                     -0.041267
      11      C         1                 4.018205                     -0.018205
      12      C         1                 4.003167                     -0.003167
      13      C         1                 4.017175                     -0.017175
      14      C         1                 4.017753                     -0.017753
      15      C         1                 4.022484                     -0.022484
      16      C         1                 4.038510                     -0.038510
      17      C         1                 4.037485                     -0.037485
      18      C         1                 4.021371                     -0.021371
      19      C         1                 4.019917                     -0.019917
      20      C         1                 4.037575                     -0.037575
      21      C         1                 4.059457                     -0.059457
      22      C         1                 4.055503                     -0.055503
      23      C         1                 4.043682                     -0.043682
      24      C         1                 4.040057                     -0.040057
      25      C         1                 4.041738                     -0.041738
      26      C         1                 4.045799                     -0.045799
      27      C         1                 4.028546                     -0.028546
      28      C         1                 4.019426                     -0.019426
      29      C         1                 4.021438                     -0.021438
      30      C         1                 4.028268                     -0.028268
      31      C         1                 4.109351                     -0.109351
      32      C         1                 3.931473                      0.068527
      33      C         1                 3.894565                      0.105435
      34      C         1                 4.072039                     -0.072039
      35      O         2                 6.248648                     -0.248648
      36      O         2                 6.264869                     -0.264869
      37      H         3                 0.940876                      0.059124
      38      H         3                 0.938981                      0.061019
      39      H         3                 0.939057                      0.060943
      40      H         3                 0.937332                      0.062668
      41      H         3                 0.941157                      0.058843
      42      H         3                 0.939824                      0.060176
      43      H         3                 0.944449                      0.055551
      44      H         3                 0.943210                      0.056790
      45      H         3                 0.937125                      0.062875
      46      H         3                 0.938928                      0.061072
      47      H         3                 0.938971                      0.061029
      48      H         3                 0.941115                      0.058885
      49      H         3                 0.940206                      0.059794
      50      H         3                 0.941868                      0.058132
      51      H         3                 0.940064                      0.059936
      52      H         3                 0.943668                      0.056332
      53      H         3                 0.938631                      0.061369
      54      H         3                 0.922876                      0.077124
      55      H         3                 0.791674                      0.208326
      56      H         3                 0.797341                      0.202659
 # Total charge                         168.000000                      0.000000


 *** WARNING in qs_scf_post_se.F:576 :: Hirshfeld charges not available ***
 *** for semi-empirical calculations!                                   ***


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -193.679296437094990

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -193.6792964371
  Used time                  =                1.179
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 0 PID 777178 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 1 PID 777179 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 2 PID 777180 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 3 PID 777181 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================
EXIT CODE:  255  MEANING:  RUNTIME FAIL
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/root/TEST-local-psmp-2022-06-04_11-08-32/SE/regtest-3-2/LM-KSDO-D.inp.out

  # Atom   Element   Kind        Atomic population                    Net charge
       1      C         1                 4.067250                     -0.067250
       2      C         1                 4.061614                     -0.061614
       3      C         1                 4.049558                     -0.049558
       4      C         1                 4.079540                     -0.079540
       5      C         1                 4.036986                     -0.036986
       6      C         1                 3.978204                      0.021796
       7      C         1                 4.075163                     -0.075163
       8      C         1                 3.919294                      0.080706
       9      C         1                 4.145530                     -0.145530
      10      C         1                 3.981243                      0.018757
      11      C         1                 4.043768                     -0.043768
      12      C         1                 4.019600                     -0.019600
      13      C         1                 4.007192                     -0.007192
      14      C         1                 4.002012                     -0.002012
      15      C         1                 4.034474                     -0.034474
      16      C         1                 4.048269                     -0.048269
      17      C         1                 4.056174                     -0.056174
      18      C         1                 4.025262                     -0.025262
      19      C         1                 3.963118                      0.036882
      20      C         1                 4.046042                     -0.046042
      21      C         1                 4.075700                     -0.075700
      22      C         1                 4.046247                     -0.046247
      23      C         1                 4.064997                     -0.064997
      24      C         1                 4.076833                     -0.076833
      25      C         1                 3.939166                      0.060834
      26      C         1                 4.167485                     -0.167485
      27      C         1                 4.071198                     -0.071198
      28      C         1                 3.950763                      0.049237
      29      C         1                 3.960124                      0.039876
      30      C         1                 4.057803                     -0.057803
      31      C         1                 4.129882                     -0.129882
      32      C         1                 3.899668                      0.100332
      33      C         1                 3.860991                      0.139009
      34      C         1                 4.075887                     -0.075887
      35      O         2                 6.283952                     -0.283952
      36      O         2                 6.288422                     -0.288422
      37      H         3                 0.938358                      0.061642
      38      H         3                 0.933912                      0.066088
      39      H         3                 0.927270                      0.072730
      40      H         3                 0.937123                      0.062877
      41      H         3                 0.914598                      0.085402
      42      H         3                 0.945752                      0.054248
      43      H         3                 0.940189                      0.059811
      44      H         3                 0.941307                      0.058693
      45      H         3                 0.935889                      0.064111
      46      H         3                 0.927719                      0.072281
      47      H         3                 0.935503                      0.064497
      48      H         3                 0.937145                      0.062855
      49      H         3                 0.944025                      0.055975
      50      H         3                 0.924848                      0.075152
      51      H         3                 0.949556                      0.050444
      52      H         3                 0.952121                      0.047879
      53      H         3                 0.934169                      0.065831
      54      H         3                 0.917779                      0.082221
      55      H         3                 0.782107                      0.217893
      56      H         3                 0.791220                      0.208780
 # Total charge                         168.000000                     -0.000000


 *** WARNING in qs_scf_post_se.F:576 :: Hirshfeld charges not available ***
 *** for semi-empirical calculations!                                   ***


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -193.682364835283806

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -193.6823648353
  Used time                  =                1.331
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 0 PID 792478 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 1 PID 792479 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 2 PID 792480 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 3 PID 792481 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================
EXIT CODE:  255  MEANING:  RUNTIME FAIL
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/root/TEST-local-psmp-2022-06-04_11-08-32/Fist/regtest-6/cubane_15.inp.out
   -0.001462648    0.002245719   -0.002245721
    0.001790145   -0.002823342   -0.002821116
   -0.001462670    0.002245733    0.002245714
    0.001791855    0.002759733   -0.002632886
   -0.001462637   -0.002253485    0.002238098
    0.001791398    0.002833511    0.002824489
   -0.001462641   -0.002245724   -0.002245714
 FIST::(3)TOTAL FORCES - THE END...
   -0.004425844   -0.003912772   -0.004171645
    0.003831120    0.003834954    0.003832928
   -0.005735145    0.006392693   -0.005480994
    0.005471990   -0.006180775    0.005473799
   -0.003974923    0.003847614    0.003912771
    0.003823504   -0.003840826   -0.003832924
   -0.004163094   -0.003911101    0.003911099
    0.003831120    0.003832943   -0.003833025
    0.001755301   -0.002788735    0.002788912
   -0.001419351    0.002203187   -0.002203235
    0.001753486   -0.002787098   -0.002784892
   -0.001419403    0.002203206    0.002203191
    0.001755157    0.002723660   -0.002596672
   -0.001419303   -0.002211081    0.002195575
    0.001754691    0.002797404    0.002788302
   -0.001419307   -0.002203272   -0.002203191
Energy after FIST calculation.. exiting now ::    0.114859442

 MM_DIPOLE| Dipole type                                   periodic (Berry phase)
 MM_DIPOLE| Moment [a.u.]           0.00353001      -0.00088250      -0.00000000
 MM_DIPOLE| Moment [Debye]          0.00897239      -0.00224310      -0.00000000
 MM_DIPOLE| Derivative [a.u.]       0.00000000       0.00000000       0.00000000

 ENERGY| Total FORCE_EVAL ( FIST ) energy [a.u.]:              0.114859442057354

 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      C          -0.00442584    -0.00391277    -0.00417164
      2      2      H           0.00383112     0.00383495     0.00383293
      3      1      C          -0.00573514     0.00639269    -0.00548099
      4      2      H           0.00547199    -0.00618077     0.00547380
      5      1      C          -0.00397492     0.00384761     0.00391277
      6      2      H           0.00382350    -0.00384083    -0.00383292
      7      1      C          -0.00416309    -0.00391110     0.00391110
      8      2      H           0.00383112     0.00383294    -0.00383303
      9      1      C           0.00175530    -0.00278874     0.00278891
     10      2      H          -0.00141935     0.00220319    -0.00220323
     11      1      C           0.00175349    -0.00278710    -0.00278489
     12      2      H          -0.00141940     0.00220321     0.00220319
     13      1      C           0.00175516     0.00272366    -0.00259667
     14      2      H          -0.00141930    -0.00221108     0.00219557
     15      1      C           0.00175469     0.00279740     0.00278830
     16      2      H          -0.00141931    -0.00220327    -0.00220319
 SUM OF ATOMIC FORCES          -0.00000000     0.00000000    -0.00000000     0.00000000

 *** WARNING in force_env_methods.F:417 :: To print the stress tensor ***
 *** switch on the virial evaluation with the keyword: STRESS_TENSOR  ***


 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =         0.1148594421
  Used time                  =                0.023
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

 ELPA| Matrix diagonalization information
 ELPA| Matrix order (NA)                                                      48
 ELPA| Matrix block size (NBLK)                                               24
 ELPA| Number of eigenvectors (NEV)                                           48
 ELPA| Local rows (LOCAL_NROWS)                                               24
 ELPA| Local columns (LOCAL_NCOLS)                                            24
 ELPA| Kernel                                                      AVX512_BLOCK4
 ELPA| QR step requested                                                      NO

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 0 PID 815698 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 1 PID 815699 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 2 PID 815700 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 3 PID 815701 RUNNING AT wn68
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================
EXIT CODE:  255  MEANING:  RUNTIME FAIL
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/root/TEST-local-psm