Run cp2k test error for ADMM (QS/regtest-hfx-wfn-fitting/CH4-HSE06.inp)

zhj... at gmail.com zhj... at gmail.com
Fri May 19 07:13:10 CEST 2017


Dear all,
I am trying to run the test of QS/regtest-hfx-wfn-fitting/CH4-HSE06.inp, 
but an Error message appeared immediately after starting this calculation:

*forrtl: severe (174): SIGSEGV, segmentation fault occurred*
*Image              PC                Routine            Line        Source*
*cp2k.popt          00000000076355A1  Unknown               Unknown 
 Unknown*
*cp2k.popt          0000000007633CF7  Unknown               Unknown 
 Unknown*
*cp2k.popt          00000000075EF624  Unknown               Unknown 
 Unknown*
*cp2k.popt          00000000075EF436  Unknown               Unknown 
 Unknown*
*cp2k.popt          000000000759E2FF  Unknown               Unknown 
 Unknown*
*cp2k.popt          00000000075A561D  Unknown               Unknown 
 Unknown*
*libpthread.so.0    00007F7F9B26E100  Unknown               Unknown 
 Unknown*
*cp2k.popt          000000000132A4BE  Unknown               Unknown 
 Unknown*
*cp2k.popt          000000000084877E  Unknown               Unknown 
 Unknown*
*cp2k.popt          0000000000843CA5  Unknown               Unknown 
 Unknown*
*cp2k.popt          0000000000A33524  Unknown               Unknown 
 Unknown*
*cp2k.popt          0000000000A31563  Unknown               Unknown 
 Unknown*
*cp2k.popt          00000000009A9289  Unknown               Unknown 
 Unknown*
*cp2k.popt          00000000016F6EB8  Unknown               Unknown 
 Unknown*
*cp2k.popt          00000000016F5619  Unknown               Unknown 
 Unknown*
*cp2k.popt          0000000000E16383  Unknown               Unknown 
 Unknown*
*cp2k.popt          000000000041326D  Unknown               Unknown 
 Unknown*
*cp2k.popt          00000000004085B2  Unknown               Unknown 
 Unknown*
*cp2k.popt          0000000000407B1E  Unknown               Unknown 
 Unknown*
*libc.so.6          00007F7F99A94B15  Unknown               Unknown 
 Unknown*
*cp2k.popt          0000000000407A29  Unknown               Unknown 
 Unknown*

If the section of *ADMM* and* AUX_FIT_BASIS_SET* is removed, then the test 
will run without error occurred.
Can anyone tell me how to solve this proplem ? Thanks !


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 DBCSR| Multiplication driver                                               XSMM
 DBCSR| Multrec recursion limit                                              512
 DBCSR| Multiplication stack size                                           1000
 DBCSR| Maximum elements for images                                    UNLIMITED
 DBCSR| Multiplicative factor virtual images                                   1
 DBCSR| Multiplication size stacks                                             3
 DBCSR| Number of 3D layers                                               SINGLE
 DBCSR| Use MPI memory allocation                                              T
 DBCSR| Use RMA algorithm                                                      F
 DBCSR| Use Communication thread                                               T
 DBCSR| Communication thread load                                             87


  **** **** ******  **  PROGRAM STARTED AT               2017-05-18 23:45:12.160
 ***** ** ***  *** **   PROGRAM STARTED ON                                node02
 **    ****   ******    PROGRAM STARTED BY                                  cp2k
 ***** **    ** ** **   PROGRAM PROCESS ID                                 32714
  **** **  *******  **  PROGRAM STARTED IN /home/cp2k/tests/QS/regtest-hfx-wfn-f
                                           itting

 CP2K| version string:                    CP2K version 5.0 (Development Version)
 CP2K| source code revision number:                                             
 CP2K| cp2kflags: libint fftw3 libxc parallel mpi3 scalapack libxsmm libderiv_ma
 CP2K|            x_am1=5 libint_max_am=6
 CP2K| is freely available from                            https://www.cp2k.org/
 CP2K| Program compiled at                          Thu May 18 23:13:40 CST 2017
 CP2K| Program compiled on                                                node02
 CP2K| Program compiled for                              Linux-x86-64-intel-host
 CP2K| Data directory path                                 /opt/cp2k_noelpa/data
 CP2K| Input file name                                             CH4-HSE06.inp
 
 GLOBAL| Force Environment number                                              1
 GLOBAL| Basis set file name                                        BASIS_MOLOPT
 GLOBAL| Potential file name                                      GTH_POTENTIALS
 GLOBAL| MM Potential file name                                     MM_POTENTIAL
 GLOBAL| Coordinate file name                                      __STD_INPUT__
 GLOBAL| Method name                                                        CP2K
 GLOBAL| Project name                                                  CH4-HSE06
 GLOBAL| Preferred FFT library                                             FFTW3
 GLOBAL| Preferred diagonalization lib.                                       SL
 GLOBAL| Run type                                                   ENERGY_FORCE
 GLOBAL| All-to-all communication in single precision                          F
 GLOBAL| FFTs using library dependent lengths                                  F
 GLOBAL| Global print level                                               MEDIUM
 GLOBAL| Total number of message passing processes                             1
 GLOBAL| Number of threads for this process                                    1
 GLOBAL| This output is from process                                           0
 GLOBAL| CPU model name :  Intel(R) Xeon(R) CPU E5-2690 v3 @ 2.60GHz

 MEMORY| system memory details [Kb]
 MEMORY|                        rank 0           min           max       average
 MEMORY| MemTotal             65875016      65875016      65875016      65875016
 MEMORY| MemFree              46239364      46239364      46239364      46239364
 MEMORY| Buffers                219720        219720        219720        219720
 MEMORY| Cached               11531660      11531660      11531660      11531660
 MEMORY| Slab                   273776        273776        273776        273776
 MEMORY| SReclaimable           188768        188768        188768        188768
 MEMORY| MemLikelyFree        58179512      58179512      58179512      58179512


 *** Fundamental physical constants (SI units) ***

 *** Literature: B. J. Mohr and B. N. Taylor,
 ***             CODATA recommended values of the fundamental physical
 ***             constants: 2006, Web Version 5.1
 ***             http://physics.nist.gov/constants

 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
 

 CELL_TOP| Volume [angstrom^3]:                                          512.000
 CELL_TOP| Vector a [angstrom     8.000     0.000     0.000    |a| =       8.000
 CELL_TOP| Vector b [angstrom     0.000     8.000     0.000    |b| =       8.000
 CELL_TOP| Vector c [angstrom     0.000     0.000     8.000    |c| =       8.000
 CELL_TOP| Angle (b,c), alpha [degree]:                                   90.000
 CELL_TOP| Angle (a,c), beta  [degree]:                                   90.000
 CELL_TOP| Angle (a,b), gamma [degree]:                                   90.000
 CELL_TOP| Numerically orthorhombic:                                         YES
 
 GENERATE|  Preliminary Number of Bonds generated:                             0
 GENERATE|  Achieved consistency in connectivity generation.

 CELL| Volume [angstrom^3]:                                              512.000
 CELL| Vector a [angstrom]:       8.000     0.000     0.000    |a| =       8.000
 CELL| Vector b [angstrom]:       0.000     8.000     0.000    |b| =       8.000
 CELL| Vector c [angstrom]:       0.000     0.000     8.000    |c| =       8.000
 CELL| Angle (b,c), alpha [degree]:                                       90.000
 CELL| Angle (a,c), beta  [degree]:                                       90.000
 CELL| Angle (a,b), gamma [degree]:                                       90.000
 CELL| Numerically orthorhombic:                                             YES

 CELL_REF| Volume [angstrom^3]:                                          512.000
 CELL_REF| Vector a [angstrom     8.000     0.000     0.000    |a| =       8.000
 CELL_REF| Vector b [angstrom     0.000     8.000     0.000    |b| =       8.000
 CELL_REF| Vector c [angstrom     0.000     0.000     8.000    |c| =       8.000
 CELL_REF| Angle (b,c), alpha [degree]:                                   90.000
 CELL_REF| Angle (a,c), beta  [degree]:                                   90.000
 CELL_REF| Angle (a,b), gamma [degree]:                                   90.000
 CELL_REF| Numerically orthorhombic:                                         YES

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 **                                                                           **
 **                                                ... make the atoms dance   **
 **                                                                           **
 **            Copyright (C) by CP2K developers group (2000 - 2016)           **
 **                                                                           **
 *******************************************************************************

 DFT| Spin restricted Kohn-Sham (RKS) calculation                            RKS
 DFT| Multiplicity                                                             1
 DFT| Number of spin states                                                    1
 DFT| Charge                                                                   0
 DFT| Self-interaction correction (SIC)                                       NO
 DFT| Cutoffs: density                                              1.000000E-10
 DFT|          gradient                                             1.000000E-10
 DFT|          tau                                                  1.000000E-10
 DFT|          cutoff_smoothing_range                               0.000000E+00
 DFT| XC density smoothing                                                  NONE
 DFT| XC derivatives                                                          PW
 FUNCTIONAL| ROUTINE=NEW
 FUNCTIONAL| PBE:
 FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
 FUNCTIONAL|  pp. 3865-3868, (1996)sx=0.000sc=1.000{spin unpolarized}           
 FUNCTIONAL| XWPBE:
 FUNCTIONAL| Jochen Heyd and Gustavo E. Scuseria, J. Chem. Phys., 120, 7274 {LDA
 FUNCTIONAL|  version}                                                          

 QS| Method:                                                                 GPW
 QS| Density plane wave grid type                        NON-SPHERICAL FULLSPACE
 QS| Number of grid levels:                                                    4
 QS| Density cutoff [a.u.]:                                                 50.0
 QS| Multi grid cutoff [a.u.]: 1) grid level                                50.0
 QS|                           2) grid level                                16.7
 QS|                           3) grid level                                 5.6
 QS|                           4) grid level                                 1.9
 QS| Grid level progression factor:                                          3.0
 QS| Relative density cutoff [a.u.]:                                        15.0
 QS| Consistent realspace mapping and integration 
 QS| Interaction thresholds: eps_pgf_orb:                                1.0E-12
 QS|                         eps_filter_matrix:                          0.0E+00
 QS|                         eps_core_charge:                            1.0E-12
 QS|                         eps_rho_gspace:                             1.0E-10
 QS|                         eps_rho_rspace:                             1.0E-10
 QS|                         eps_gvg_rspace:                             1.0E-05
 QS|                         eps_ppl:                                    1.0E-02
 QS|                         eps_ppnl:                                   1.0E-07


 ATOMIC KIND INFORMATION

  1. Atomic kind: C                                     Number of atoms:       1

     Orbital Basis Set                                          TZV2P-MOLOPT-GTH

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               8
       Number of primitive Cartesian functions:                                7
       Number of Cartesian basis functions:                                   24
       Number of spherical basis functions:                                   22
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s                6.132625      -0.263661
                                                         2.625196      -0.231112
                                                         1.045457       0.042712
                                                         0.478316       0.306085
                                                         0.178617       0.065483
                                                         0.075145       0.000568
                                                         0.030287       0.000417

                          1       2    3s                6.132625       0.131937
                                                         2.625196       0.414269
                                                         1.045457      -0.593590
                                                         0.478316       0.644922
                                                         0.178617       0.069203
                                                         0.075145      -0.145101
                                                         0.030287       0.008247

                          1       3    4s                6.132625      -1.009391
                                                         2.625196      -0.608763
                                                         1.045457      -0.320627
                                                         0.478316       1.417678
                                                         0.178617      -0.917862
                                                         0.075145       0.286664
                                                         0.030287      -0.031483

                          1       4    3px               6.132625       0.562677
                                                         2.625196       0.633910
                                                         1.045457       0.379157
                                                         0.478316       0.235193
                                                         0.178617       0.052379
                                                         0.075145       0.003677
                                                         0.030287       0.000105
                          1       4    3py               6.132625       0.562677
                                                         2.625196       0.633910
                                                         1.045457       0.379157
                                                         0.478316       0.235193
                                                         0.178617       0.052379
                                                         0.075145       0.003677
                                                         0.030287       0.000105
                          1       4    3pz               6.132625       0.562677
                                                         2.625196       0.633910
                                                         1.045457       0.379157
                                                         0.478316       0.235193
                                                         0.178617       0.052379
                                                         0.075145       0.003677
                                                         0.030287       0.000105

                          1       5    4px               6.132625      -0.472364
                                                         2.625196      -0.221326
                                                         1.045457      -0.481781
                                                         0.478316       0.135466
                                                         0.178617       0.072281
                                                         0.075145       0.024920
                                                         0.030287       0.002706
                          1       5    4py               6.132625      -0.472364
                                                         2.625196      -0.221326
                                                         1.045457      -0.481781
                                                         0.478316       0.135466
                                                         0.178617       0.072281
                                                         0.075145       0.024920
                                                         0.030287       0.002706
                          1       5    4pz               6.132625      -0.472364
                                                         2.625196      -0.221326
                                                         1.045457      -0.481781
                                                         0.478316       0.135466
                                                         0.178617       0.072281
                                                         0.075145       0.024920
                                                         0.030287       0.002706

                          1       6    5px               6.132625      -0.321125
                                                         2.625196      -0.513960
                                                         1.045457      -0.659092
                                                         0.478316       1.236398
                                                         0.178617      -0.279443
                                                         0.075145       0.042466
                                                         0.030287      -0.008547
                          1       6    5py               6.132625      -0.321125
                                                         2.625196      -0.513960
                                                         1.045457      -0.659092
                                                         0.478316       1.236398
                                                         0.178617      -0.279443
                                                         0.075145       0.042466
                                                         0.030287      -0.008547
                          1       6    5pz               6.132625      -0.321125
                                                         2.625196      -0.513960
                                                         1.045457      -0.659092
                                                         0.478316       1.236398
                                                         0.178617      -0.279443
                                                         0.075145       0.042466
                                                         0.030287      -0.008547

                          1       7    4dx2              6.132625       0.874783
                                                         2.625196       0.375772
                                                         1.045457       0.653959
                                                         0.478316       0.191007
                                                         0.178617       0.018656
                                                         0.075145       0.003649
                                                         0.030287      -0.000011
                          1       7    4dxy              6.132625       1.515169
                                                         2.625196       0.650856
                                                         1.045457       1.132690
                                                         0.478316       0.330834
                                                         0.178617       0.032314
                                                         0.075145       0.006321
                                                         0.030287      -0.000019
                          1       7    4dxz              6.132625       1.515169
                                                         2.625196       0.650856
                                                         1.045457       1.132690
                                                         0.478316       0.330834
                                                         0.178617       0.032314
                                                         0.075145       0.006321
                                                         0.030287      -0.000019
                          1       7    4dy2              6.132625       0.874783
                                                         2.625196       0.375772
                                                         1.045457       0.653959
                                                         0.478316       0.191007
                                                         0.178617       0.018656
                                                         0.075145       0.003649
                                                         0.030287      -0.000011
                          1       7    4dyz              6.132625       1.515169
                                                         2.625196       0.650856
                                                         1.045457       1.132690
                                                         0.478316       0.330834
                                                         0.178617       0.032314
                                                         0.075145       0.006321
                                                         0.030287      -0.000019
                          1       7    4dz2              6.132625       0.874783
                                                         2.625196       0.375772
                                                         1.045457       0.653959
                                                         0.478316       0.191007
                                                         0.178617       0.018656
                                                         0.075145       0.003649
                                                         0.030287      -0.000011

                          1       8    5dx2              6.132625       3.037532
                                                         2.625196       0.636556
                                                         1.045457       2.577237
                                                         0.478316      -0.930692
                                                         0.178617       0.140536
                                                         0.075145      -0.022558
                                                         0.030287       0.000345
                          1       8    5dxy              6.132625       5.261160
                                                         2.625196       1.102547
                                                         1.045457       4.463906
                                                         0.478316      -1.612005
                                                         0.178617       0.243416
                                                         0.075145      -0.039072
                                                         0.030287       0.000598
                          1       8    5dxz              6.132625       5.261160
                                                         2.625196       1.102547
                                                         1.045457       4.463906
                                                         0.478316      -1.612005
                                                         0.178617       0.243416
                                                         0.075145      -0.039072
                                                         0.030287       0.000598
                          1       8    5dy2              6.132625       3.037532
                                                         2.625196       0.636556
                                                         1.045457       2.577237
                                                         0.478316      -0.930692
                                                         0.178617       0.140536
                                                         0.075145      -0.022558
                                                         0.030287       0.000345
                          1       8    5dyz              6.132625       5.261160
                                                         2.625196       1.102547
                                                         1.045457       4.463906
                                                         0.478316      -1.612005
                                                         0.178617       0.243416
                                                         0.075145      -0.039072
                                                         0.030287       0.000598
                          1       8    5dz2              6.132625       3.037532
                                                         2.625196       0.636556
                                                         1.045457       2.577237
                                                         0.478316      -0.930692
                                                         0.178617       0.140536
                                                         0.075145      -0.022558
                                                         0.030287       0.000345

     Auxiliary Fit Basis Set                                      SZV-MOLOPT-GTH

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               2
       Number of primitive Cartesian functions:                                7
       Number of Cartesian basis functions:                                    4
       Number of spherical basis functions:                                    4
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s                6.132625      -0.263661
                                                         2.625196      -0.231112
                                                         1.045457       0.042712
                                                         0.478316       0.306085
                                                         0.178617       0.065483
                                                         0.075145       0.000568
                                                         0.030287       0.000417

                          1       2    3px               6.132625       0.562677
                                                         2.625196       0.633910
                                                         1.045457       0.379157
                                                         0.478316       0.235193
                                                         0.178617       0.052379
                                                         0.075145       0.003677
                                                         0.030287       0.000105
                          1       2    3py               6.132625       0.562677
                                                         2.625196       0.633910
                                                         1.045457       0.379157
                                                         0.478316       0.235193
                                                         0.178617       0.052379
                                                         0.075145       0.003677
                                                         0.030287       0.000105
                          1       2    3pz               6.132625       0.562677
                                                         2.625196       0.633910
                                                         1.045457       0.379157
                                                         0.478316       0.235193
                                                         0.178617       0.052379
                                                         0.075145       0.003677
                                                         0.030287       0.000105

     Potential information for                                        GTH-PBE-q4

       Description:                       Goedecker-Teter-Hutter pseudopotential
                                           Goedecker et al., PRB 54, 1703 (1996)
                                          Hartwigsen et al., PRB 58, 3641 (1998)
                                                      Krack, TCA 114, 145 (2005)

       Gaussian exponent of the core charge distribution:               4.364419
       Electronic configuration (s p d ...):                               2   2

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.338471   -8.803674    1.339211

       Parameters of the non-local part of the GTH pseudopotential:

                   l      r(l)      h(i,j,l)

                   0    0.302576    9.622487
                   1    0.291507

  2. Atomic kind: H                                     Number of atoms:       4

     Orbital Basis Set                                          TZV2P-MOLOPT-GTH

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               5
       Number of primitive Cartesian functions:                                7
       Number of Cartesian basis functions:                                    9
       Number of spherical basis functions:                                    9
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s               11.478000       0.129129
                                                         3.700759       0.177012
                                                         1.446884       0.141285
                                                         0.716815       0.245670
                                                         0.247919       0.094768
                                                         0.066918       0.004062
                                                         0.021708      -0.000053

                          1       2    3s               11.478000      -0.079256
                                                         3.700759      -0.152992
                                                         1.446884       0.015066
                                                         0.716815      -0.331234
                                                         0.247919       0.210690
                                                         0.066918       0.058630
                                                         0.021708      -0.003429

                          1       3    4s               11.478000      -0.246880
                                                         3.700759       0.023016
                                                         1.446884      -1.109374
                                                         0.716815       1.524652
                                                         0.247919      -0.227968
                                                         0.066918      -0.037343
                                                         0.021708       0.005696

                          1       4    3px              11.478000       0.325290
                                                         3.700759       0.187466
                                                         1.446884       0.443300
                                                         0.716815       0.267738
                                                         0.247919       0.088285
                                                         0.066918       0.019092
                                                         0.021708       0.000629
                          1       4    3py              11.478000       0.325290
                                                         3.700759       0.187466
                                                         1.446884       0.443300
                                                         0.716815       0.267738
                                                         0.247919       0.088285
                                                         0.066918       0.019092
                                                         0.021708       0.000629
                          1       4    3pz              11.478000       0.325290
                                                         3.700759       0.187466
                                                         1.446884       0.443300
                                                         0.716815       0.267738
                                                         0.247919       0.088285
                                                         0.066918       0.019092
                                                         0.021708       0.000629

                          1       5    4px              11.478000      -1.727188
                                                         3.700759      -0.598393
                                                         1.446884      -3.813128
                                                         0.716815       1.901151
                                                         0.247919      -0.262425
                                                         0.066918       0.006339
                                                         0.021708       0.007345
                          1       5    4py              11.478000      -1.727188
                                                         3.700759      -0.598393
                                                         1.446884      -3.813128
                                                         0.716815       1.901151
                                                         0.247919      -0.262425
                                                         0.066918       0.006339
                                                         0.021708       0.007345
                          1       5    4pz              11.478000      -1.727188
                                                         3.700759      -0.598393
                                                         1.446884      -3.813128
                                                         0.716815       1.901151
                                                         0.247919      -0.262425
                                                         0.066918       0.006339
                                                         0.021708       0.007345

     Auxiliary Fit Basis Set                                      SZV-MOLOPT-GTH

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               1
       Number of primitive Cartesian functions:                                7
       Number of Cartesian basis functions:                                    1
       Number of spherical basis functions:                                    1
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s               11.478000       0.129129
                                                         3.700759       0.177012
                                                         1.446884       0.141285
                                                         0.716815       0.245670
                                                         0.247919       0.094768
                                                         0.066918       0.004062
                                                         0.021708      -0.000053

     Potential information for                                        GTH-PBE-q1

       Description:                       Goedecker-Teter-Hutter pseudopotential
                                           Goedecker et al., PRB 54, 1703 (1996)
                                          Hartwigsen et al., PRB 58, 3641 (1998)
                                                      Krack, TCA 114, 145 (2005)

       Gaussian exponent of the core charge distribution:              12.500000
       Electronic configuration (s p d ...):                                   1

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.200000   -4.178900    0.724463


 MOLECULE KIND INFORMATION


 All atoms are their own molecule, skipping detailed information


 TOTAL NUMBERS AND MAXIMUM NUMBERS

  Total number of            - Atomic kinds:                                   2
                             - Atoms:                                          5
                             - Shell sets:                                     5
                             - Shells:                                        28
                             - Primitive Cartesian functions:                 35
                             - Cartesian basis functions:                     60
                             - Spherical basis functions:                     58

  Maximum angular momentum of- Orbital basis functions:                        2
                             - Local part of the GTH pseudopotential:          2
                             - Non-local part of the GTH pseudopotential:      0


 MODULE QUICKSTEP:  ATOMIC COORDINATES IN angstrom

  Atom  Kind  Element       X           Y           Z          Z(eff)       Mass

       1     1 C    6    0.000000    0.000000    0.000000      4.00      12.0107
       2     2 H    1    0.629700    0.629700    0.629700      1.00       1.0079
       3     2 H    1   -0.629700   -0.629700    0.629700      1.00       1.0079
       4     2 H    1   -0.629700    0.629700   -0.629700      1.00       1.0079
       5     2 H    1    0.629700   -0.629700   -0.629700      1.00       1.0079




 SCF PARAMETERS         Density guess:                                    ATOMIC
                        --------------------------------------------------------
                        max_scf:                                              10
                        max_scf_history:                                       0
                        max_diis:                                              4
                        --------------------------------------------------------
                        eps_scf:                                        1.00E-06
                        eps_scf_history:                                0.00E+00
                        eps_diis:                                       1.00E-01
                        eps_eigval:                                     1.00E-05
                        --------------------------------------------------------
                        level_shift [a.u.]:                                 0.00
                        --------------------------------------------------------
                        No outer SCF

 PW_GRID| Information for grid number                                          1
 PW_GRID| Cutoff [a.u.]                                                    100.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -36      35                Points:          72
 PW_GRID|   Bounds   2            -36      35                Points:          72
 PW_GRID|   Bounds   3            -36      35                Points:          72
 PW_GRID| Volume element (a.u.^3)  0.9257E-02     Volume (a.u.^3)      3455.1473
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                          2
 PW_GRID| Cutoff [a.u.]                                                     50.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -27      26                Points:          54
 PW_GRID|   Bounds   2            -27      26                Points:          54
 PW_GRID|   Bounds   3            -27      26                Points:          54
 PW_GRID| Volume element (a.u.^3)  0.2194E-01     Volume (a.u.^3)      3455.1473
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                          3
 PW_GRID| Cutoff [a.u.]                                                     16.7
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -13      13                Points:          27
 PW_GRID|   Bounds   2            -13      13                Points:          27
 PW_GRID|   Bounds   3            -13      13                Points:          27
 PW_GRID| Volume element (a.u.^3)  0.1755         Volume (a.u.^3)      3455.1473
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                          4
 PW_GRID| Cutoff [a.u.]                                                      5.6
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -9       8                Points:          18
 PW_GRID|   Bounds   2             -9       8                Points:          18
 PW_GRID|   Bounds   3             -9       8                Points:          18
 PW_GRID| Volume element (a.u.^3)  0.5924         Volume (a.u.^3)      3455.1473
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                          5
 PW_GRID| Cutoff [a.u.]                                                      1.9
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -4       4                Points:           9
 PW_GRID|   Bounds   2             -4       4                Points:           9
 PW_GRID|   Bounds   3             -4       4                Points:           9
 PW_GRID| Volume element (a.u.^3)   4.740         Volume (a.u.^3)      3455.1473
 PW_GRID| Grid span                                                    FULLSPACE

 POISSON| Solver                                          Martyna-Tuckerman (MT)
 POISSON| MT| Alpha                                                        7.000
 POISSON| MT| Relative cutoff                                                2.0
 POISSON| Periodicity                                                       NONE

 RS_GRID| Information for grid number                                          2
 RS_GRID|   Bounds   1            -27      26                Points:          54
 RS_GRID|   Bounds   2            -27      26                Points:          54
 RS_GRID|   Bounds   3            -27      26                Points:          54

 RS_GRID| Information for grid number                                          3
 RS_GRID|   Bounds   1            -13      13                Points:          27
 RS_GRID|   Bounds   2            -13      13                Points:          27
 RS_GRID|   Bounds   3            -13      13                Points:          27

 RS_GRID| Information for grid number                                          4
 RS_GRID|   Bounds   1             -9       8                Points:          18
 RS_GRID|   Bounds   2             -9       8                Points:          18
 RS_GRID|   Bounds   3             -9       8                Points:          18

 RS_GRID| Information for grid number                                          5
 RS_GRID|   Bounds   1             -4       4                Points:           9
 RS_GRID|   Bounds   2             -4       4                Points:           9
 RS_GRID|   Bounds   3             -4       4                Points:           9

 DISTRIBUTION OF THE PARTICLES (ROWS)
              Process row      Number of particles         Number of matrix rows
                        0                        5                            -1
                      Sum                        5                            -1

 DISTRIBUTION OF THE PARTICLES (COLUMNS)
              Process col      Number of particles      Number of matrix columns
                        0                        5                            -1
                      Sum                        5                            -1

  HFX_INFO| Replica ID:                                                        1
  HFX_INFO| EPS_SCHWARZ:                                                 1.0E-06
  HFX_INFO| EPS_SCHWARZ_FORCES                                           1.0E-06
  HFX_INFO| EPS_STORAGE_SCALING:                                         1.0E-01
  HFX_INFO| NBINS:                                                            64
  HFX_INFO| BLOCK_SIZE:                                                        1
  HFX_INFO| FRACTION:                                               0.2500000000
  HFX_INFO| Interaction Potential:                                    SHORTRANGE
  HFX_INFO| Omega:                                                  0.1100000000
  HFX_INFO| Cutoff Radius [angstrom]:                              14.2786927855
  HFX_INFO| Number of periodic shells considered:                           NONE
  HFX_INFO| Number of periodic cells considered:                            NONE


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                                 15
              Total number of matrix elements:                              2086
              Average number of particle pairs:                               15
              Maximum number of particle pairs:                               15
              Average number of matrix element:                             2086
              Maximum number of matrix elements:                            2086


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                     15
              Percentage non-zero blocks:                                 100.00
              Average number of blocks per CPU:                               15
              Maximum number of blocks per CPU:                               15
              Average number of matrix elements per CPU:                    2096
              Maximum number of matrix elements per CPU:                    2096

 OVERLAP MATRIX CONDITION NUMBER
 1-Norm Condition Number (Estimate)
   CN : |A|*|A^-1|:  9.895E+000 *  2.101E+002   = 2.079E+003  Log(1-CN):  3.3178

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

 Number of orbital functions:                                                 58
 Number of independent orbital functions:                                     58

 Extrapolation method: initial_guess

 Atomic guess: The first density matrix is obtained in terms of atomic orbitals
               and electronic configurations assigned to each atomic kind

 Guess for atomic kind: C

 Electronic structure
    Total number of core electrons                                          2.00
    Total number of valence electrons                                       4.00
    Total number of electrons                                               6.00
    Multiplicity                                                   not specified
    S   [  2.00] 2.00
    P      2.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.373724                      -5.157569832881
                          2        0.262091                      -5.227211063133
                          3        0.827333E-02                  -5.278846743598
                          4        0.325513E-03                  -5.278907304309
                          5        0.178197E-05                  -5.278907348855
                          6        0.134869E-07                  -5.278907348859

 Energy components [Hartree]           Total Energy ::           -5.278907348859
                                        Band Energy ::           -1.297504926697
                                     Kinetic Energy ::            3.437573190721
                                   Potential Energy ::           -8.716480539581
                                      Virial (-V/T) ::            2.535649441038
                                        Core Energy ::           -8.301868307285
                                          XC Energy ::           -1.382083074422
                                     Coulomb Energy ::            4.405044032847
                       Total Pseudopotential Energy ::          -11.773288252614
                       Local Pseudopotential Energy ::          -12.379139826445
                    Nonlocal Pseudopotential Energy ::            0.605851573831
                                        Confinement ::            0.338467546076

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -0.478379          -13.017346
 
                       1     1          2.000      -0.170374           -4.636106
 

 Total Electron Density at R=0:                                         0.000341

 Guess for atomic kind: H

 Electronic structure
    Total number of core electrons                                          0.00
    Total number of valence electrons                                       1.00
    Total number of electrons                                               1.00
    Multiplicity                                                   not specified
    S      1.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.363633E-02                  -0.424359639014
                          2        0.457201E-03                  -0.424374328003
                          3        0.158035E-04                  -0.424374562686
                          4        0.544881E-08                  -0.424374562963

 Energy components [Hartree]           Total Energy ::           -0.424374562963
                                        Band Energy ::           -0.197817388557
                                     Kinetic Energy ::            0.463739149097
                                   Potential Energy ::           -0.888113712060
                                      Virial (-V/T) ::            1.915114809241
                                        Core Energy ::           -0.479953896523
                                          XC Energy ::           -0.245504363650
                                     Coulomb Energy ::            0.301083697210
                       Total Pseudopotential Energy ::           -0.962570132454
                       Local Pseudopotential Energy ::           -0.962570132454
                    Nonlocal Pseudopotential Energy ::            0.000000000000
                                        Confinement ::            0.188770868335

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          1.000      -0.197817           -5.382885
 

 Total Electron Density at R=0:                                         0.235042
 Re-scaling the density matrix to get the right number of electrons
                  # Electrons              Trace(P)               Scaling factor
                            8                 8.000                        1.000


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

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

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9999980677        0.0000019323
  Core density on regular grids:                7.9999969792       -0.0000030208
  Total charge density on r-space grids:       -0.0000010885
  Total charge density g-space grids:          -0.0000010885


forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source
cp2k.popt          00000000076355A1  Unknown               Unknown  Unknown
cp2k.popt          0000000007633CF7  Unknown               Unknown  Unknown
cp2k.popt          00000000075EF624  Unknown               Unknown  Unknown
cp2k.popt          00000000075EF436  Unknown               Unknown  Unknown
cp2k.popt          000000000759E2FF  Unknown               Unknown  Unknown
cp2k.popt          00000000075A561D  Unknown               Unknown  Unknown
libpthread.so.0    00007F7F9B26E100  Unknown               Unknown  Unknown
cp2k.popt          000000000132A4BE  Unknown               Unknown  Unknown
cp2k.popt          000000000084877E  Unknown               Unknown  Unknown
cp2k.popt          0000000000843CA5  Unknown               Unknown  Unknown
cp2k.popt          0000000000A33524  Unknown               Unknown  Unknown
cp2k.popt          0000000000A31563  Unknown               Unknown  Unknown
cp2k.popt          00000000009A9289  Unknown               Unknown  Unknown
cp2k.popt          00000000016F6EB8  Unknown               Unknown  Unknown
cp2k.popt          00000000016F5619  Unknown               Unknown  Unknown
cp2k.popt          0000000000E16383  Unknown               Unknown  Unknown
cp2k.popt          000000000041326D  Unknown               Unknown  Unknown
cp2k.popt          00000000004085B2  Unknown               Unknown  Unknown
cp2k.popt          0000000000407B1E  Unknown               Unknown  Unknown
libc.so.6          00007F7F99A94B15  Unknown               Unknown  Unknown
cp2k.popt          0000000000407A29  Unknown               Unknown  Unknown


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