[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
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/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
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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
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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
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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
===================================================================================
= 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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===================================================================================
===================================================================================
= 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
===================================================================================
= 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 1 PID 292455 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 292456 RUNNING AT wn68
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===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 292457 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-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
--------------------------
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 319841 RUNNING AT wn68
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===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 319842 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 319843 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 319844 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-opt/cs_geo_opt_bfgs.inp.out
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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= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 336289 RUNNING AT wn68
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===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 336290 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 336291 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-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
= RANK 0 PID 351876 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 351877 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 351878 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 351879 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-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
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 367386 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 367387 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 367388 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 367389 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-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
--------------------------
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 398537 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 398538 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 398539 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 398540 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-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
--------------------------
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 414633 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 414634 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 414635 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 414636 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-1/H2O-qmmm-none-1.inp.out
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
--------------------------
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 426442 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 426443 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 426444 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 426445 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-1/H2O-qmmm-gauss-15.inp.out
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
===================================================================================
= 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 1 PID 441783 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 441784 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 441785 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-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
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 462709 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 462710 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 462711 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 462712 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-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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EXIT CODE: 255 MEANING: RUNTIME FAIL
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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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EXIT CODE: 255 MEANING: RUNTIME FAIL
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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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EXIT CODE: 255 MEANING: RUNTIME FAIL
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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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EXIT CODE: 255 MEANING: RUNTIME FAIL
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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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EXIT CODE: 255 MEANING: RUNTIME FAIL
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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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EXIT CODE: 255 MEANING: RUNTIME FAIL
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/root/TEST-local-psmp-2022-06-04_11-08-32/Fist/regtest-7-2/UO2-2x2x2-genpot_units.inp.out
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
--------------------------
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 596700 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 596701 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
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===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 596703 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-7-2/UO2-2x2x2-geo_opt-bfgs.inp.out
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
--------------------------
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 613714 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 613715 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 613716 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 613717 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-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
= RANK 3 PID 629088 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.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
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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/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
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 707881 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 707882 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 707883 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 707884 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_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
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 723202 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 723203 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 723204 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 723205 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/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
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 738935 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 738936 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 738937 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 738938 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-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-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
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 830976 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 830977 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 830978 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 830979 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-2-1/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
--------------------------
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 848747 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 848748 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 848749 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 848750 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-2-1/b2h6_pm6.inp.out
*** 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
--------------------------
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 864776 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 864777 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 864778 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 864779 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-2-1/md.inp.out
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
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 880158 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 880159 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 880160 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 880161 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/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
--------------------------
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 901063 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 901064 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 901065 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 901066 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/h2po4.inp.out
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
------------------------------------------------------------------------------
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 916960 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 916961 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
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===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 916963 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
EXIT CODE: 255 MEANING: RUNTIME FAIL
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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
--------------------------
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 932173 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 932174 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 932175 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 932176 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
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 = 0.033
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 1
--------------------------
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 947376 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= 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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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
--------------------------
===================================================================================
= 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 1 PID 974430 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
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= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 974431 RUNNING AT wn68
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===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 974432 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
EXIT CODE: 255 MEANING: RUNTIME FAIL
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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
--------------------------
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 990747 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 990748 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 990749 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= 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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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
--------------------------
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 1006055 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 1006056 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 1006057 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 1006058 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_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
--------------------------
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 1022984 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 1022985 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 1022986 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 1022987 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/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
--------------------------
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 1038195 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 1038196 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 1038197 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 1038198 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/ace_ala_nme-amber.inp.out
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
--------------------------
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 1053409 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 1053410 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 1053411 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 1053412 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-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
--------------------------
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 1076296 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 1076297 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 1076298 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 1076299 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/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
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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
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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
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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
= RANK 1 PID 1137660 RUNNING AT wn68
= 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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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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# 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
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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
--------------------------
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
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===================================================================================
EXIT CODE: 255 MEANING: RUNTIME FAIL
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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
--------------------------
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
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EXIT CODE: 255 MEANING: RUNTIME FAIL
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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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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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/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
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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)
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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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= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
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===================================================================================
EXIT CODE: 255 MEANING: RUNTIME FAIL
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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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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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= 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/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
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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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===================================================================================
EXIT CODE: 255 MEANING: RUNTIME FAIL
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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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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
--------------------------
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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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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
= RANK 0 PID 336288 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 336289 RUNNING AT wn68
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===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
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===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 336291 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-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
= RANK 0 PID 351876 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 351877 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 3 PID 351879 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-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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= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 367387 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
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===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 367389 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-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
--------------------------
===================================================================================
= 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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===================================================================================
= 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/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
--------------------------
===================================================================================
= 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-none-1.inp.out
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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= 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/QMMM/QS/regtest-1/H2O-qmmm-gauss-15.inp.out
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
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 441782 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 441783 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 441784 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 441785 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-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
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 462709 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 462710 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 462711 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 462712 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
EXIT CODE: 255 MEANING: RUNTIME FAIL
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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
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 477917 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 477918 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 477919 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 477920 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-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
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 493310 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 493311 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 493312 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 493313 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-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
-----------------------------------------------------
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 528872 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 528873 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 528874 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 528875 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-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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EXIT CODE: 255 MEANING: RUNTIME FAIL
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/root/TEST-local-psmp-2022-06-04_11-08-32/QMMM/SE/regtest/water_3_full.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 = 0.031
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 1
--------------------------
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EXIT CODE: 255 MEANING: RUNTIME FAIL
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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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EXIT CODE: 255 MEANING: RUNTIME FAIL
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/root/TEST-local-psmp-2022-06-04_11-08-32/Fist/regtest-7-2/UO2-2x2x2-genpot_units.inp.out
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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EXIT CODE: 255 MEANING: RUNTIME FAIL
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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
---------------------------------------------------
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OPTIMIZATION STEP: 1
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EXIT CODE: 255 MEANING: RUNTIME FAIL
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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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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
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= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= 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
--------------------------
===================================================================================
= 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
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 707881 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 707882 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 707883 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 707884 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_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
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 723202 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 723203 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 723204 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 723205 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/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
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 738935 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 738936 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 738937 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 738938 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-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-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
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 830976 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 830977 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 830978 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 830979 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-2-1/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
--------------------------
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 848747 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 848748 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 848749 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 848750 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-2-1/b2h6_pm6.inp.out
*** 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
--------------------------
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 864776 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= 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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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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===================================================================================
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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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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
--------------------------
===================================================================================
= 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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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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EXIT CODE: 255 MEANING: RUNTIME FAIL
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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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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 = 0.033
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 1
--------------------------
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
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EXIT CODE: 255 MEANING: RUNTIME FAIL
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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
--------------------------
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 974429 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 974430 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 974431 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 974432 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-4/nh3_wat-restraint-fixd-4.inp.out
*******************************************************************************
* ___ *
* / \ *
* [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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/root/TEST-local-psmp-2022-06-04_11-08-32/Fist/regtest-3/silicon_cluster.inp.out
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
--------------------------
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 990747 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 990748 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 990749 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= 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
--------------------------
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 1006055 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 1006056 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 1006057 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 1006058 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_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
--------------------------
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 1022984 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 1022985 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 1022986 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 1022987 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/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
--------------------------
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 1038195 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 1038196 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 1038197 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 1038198 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/ace_ala_nme-amber.inp.out
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
--------------------------
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 1053409 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 1053410 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 1053411 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 1053412 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-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
--------------------------
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 1076296 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 1076297 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 1076298 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 1076299 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/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
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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
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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
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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
= RANK 1 PID 1137660 RUNNING AT wn68
= 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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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
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
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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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/root/TEST-local-psmp-2022-06-04_11-08-32/QS/regtest-stress/LiH-stress-lda-uks.inp.out
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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/root/TEST-local-psmp-2022-06-04_11-08-32/QS/regtest-stress/LiH-stress-pbe-rks.inp.out
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
--------------------------
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 1327918 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 1327919 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 1327920 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 1327921 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-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
--------------------------
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 1343137 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 1343138 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 1343139 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 1343140 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-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
--------------------------
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 1358684 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 1358685 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 1358686 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 1358687 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-mp2-2/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
--------------------------
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 1384726 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 1384727 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 1384728 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 1384729 RUNNING AT wn68
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
EXIT CODE: 255 MEANING: RUNTIME FAIL
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--------------------------------------------------------------------------
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
--------------------------------- Timings --------------------------------
Plot: name="timings", title="Timing Distribution", ylabel="time [s]"
PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=42.01, yerr=0.0
PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=7.5244000000000275, yerr=0.0
PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=5.365200000000004, yerr=0.0
PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=3.215999999999995, yerr=0.0
PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=2.24, yerr=0.0
PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=1.22, yerr=0.0
--------------------------------- Summary --------------------------------
Number of FAILED tests 66
Number of WRONG tests 15
Number of CORRECT tests 3376
Total number of tests 3457
GREPME 66 15 3376 0 3457 X
Summary: correct: 3376 / 3457; wrong: 15; failed: 66; 521min
Status: FAILED
--------------------------------------------------------------------------
Regtest took 31265.00 seconds.
--------------------------------------------------------------------------
Sat Jun 4 19:49:36 CEST 2022
*************************** testing ended ********************************
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