unittest.out 24.6 KB
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 DBCSR| Multiplication driver                                                SMM
 DBCSR| Multrec recursion limit                                              512
 DBCSR| Multiplication stack size                                           1000
 DBCSR| Multiplication size stacks                                             3
 DBCSR| Use subcommunicators                                                   T
 DBCSR| Use MPI combined types                                                 F
 DBCSR| Use MPI memory allocation                                              T
 DBCSR| Use Communication thread                                               T
 DBCSR| Communication thread load                                             87


  **** **** ******  **  PROGRAM STARTED AT               2015-12-08 15:16:10.842
 ***** ** ***  *** **   PROGRAM STARTED ON                   lauri-Lenovo-Z50-70
 **    ****   ******    PROGRAM STARTED BY                                 lauri
 ***** **    ** ** **   PROGRAM PROCESS ID                                 16192
  **** **  *******  **  PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/gitlab/
                                           parser-cp2k/cp2kparser/tests/cp2k_2.6
                                           .2/preprocessing/variable_redifinitio
                                           n

 CP2K| version string:                                        CP2K version 2.6.2
 CP2K| source code revision number:                                    svn:15893
 CP2K| is freely available from                             http://www.cp2k.org/
 CP2K| Program compiled at                           ke 4.11.2015 08.48.42 +0200
 CP2K| Program compiled on                                   lauri-Lenovo-Z50-70
 CP2K| Program compiled for                          Linux-x86-64-gfortran_basic
 CP2K| Input file name                                                  main.inp

 GLOBAL| Force Environment number                                              1
 GLOBAL| Basis set file name                                ../../data/BASIS_SET
 GLOBAL| Geminal file name                                         BASIS_GEMINAL
 GLOBAL| Potential file name                           ../../data/GTH_POTENTIALS
 GLOBAL| MM Potential file name                                     MM_POTENTIAL
 GLOBAL| Coordinate file name                                      __STD_INPUT__
 GLOBAL| Method name                                                        CP2K
 GLOBAL| Project name                                                        moi
 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                                                  LOW
 GLOBAL| Total number of message passing processes                             1
 GLOBAL| Number of threads for this process                                    1
 GLOBAL| This output is from process                                           0

 MEMORY| system memory details [Kb]
 MEMORY|                        rank 0           min           max       average
 MEMORY| MemTotal              8070392       8070392       8070392       8070392
 MEMORY| MemFree               1869556       1869556       1869556       1869556
 MEMORY| Buffers                752868        752868        752868        752868
 MEMORY| Cached                2692708       2692708       2692708       2692708
 MEMORY| Slab                   442104        442104        442104        442104
 MEMORY| SReclaimable           398860        398860        398860        398860
 MEMORY| MemLikelyFree         5713992       5713992       5713992       5713992


 GENERATE|  Preliminary Number of Bonds generated:                             0
 GENERATE|  Achieved consistency in connectivity generation.

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 **                                                ... make the atoms dance   **
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 **            Copyright (C) by CP2K Developers Group (2000 - 2014)           **
 **                                                                           **
 *******************************************************************************


 SCF PARAMETERS         Density guess:                                    ATOMIC
                        --------------------------------------------------------
                        max_scf:                                             100
                        max_scf_history:                                       0
                        max_diis:                                              4
                        --------------------------------------------------------
                        eps_scf:                                        1.00E-03
                        eps_scf_history:                                0.00E+00
                        eps_diis:                                       1.00E-01
                        eps_eigval:                                     1.00E-05
                        --------------------------------------------------------
                        level_shift [a.u.]:                                 0.00
                        --------------------------------------------------------
                        Mixing method:                           DIRECT_P_MIXING
                        --------------------------------------------------------
                        No outer SCF

 Number of electrons:                                                          4
 Number of occupied orbitals:                                                  2
 Number of molecular orbitals:                                                 2

 Number of orbital functions:                                                 13
 Number of independent orbital functions:                                     13

 Extrapolation method: initial_guess


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 P_Mix/Diag. 0.40E+00    0.0     0.74330726        -3.7598777522 -3.76E+00
     2 P_Mix/Diag. 0.40E+00    0.0     1.18951813        -3.7551065407  4.77E-03
     3 P_Mix/Diag. 0.40E+00    0.0     1.03914579        -3.7542350804  8.71E-04
     4 P_Mix/Diag. 0.40E+00    0.0     0.95382681        -3.7545873699 -3.52E-04
     5 P_Mix/Diag. 0.40E+00    0.0     1.37569841        -3.7533070792  1.28E-03
     6 P_Mix/Diag. 0.40E+00    0.0     1.12741826        -3.7529837978  3.23E-04
     7 P_Mix/Diag. 0.40E+00    0.0     1.15161657        -3.7530998000 -1.16E-04
     8 P_Mix/Diag. 0.40E+00    0.0     1.45034931        -3.7527369992  3.63E-04
     9 P_Mix/Diag. 0.40E+00    0.0     1.36631042        -3.7526472894  8.97E-05
    10 P_Mix/Diag. 0.40E+00    0.0     1.39188371        -3.7526864466 -3.92E-05
    11 P_Mix/Diag. 0.40E+00    0.0     1.48454520        -3.7525790168  1.07E-04
    12 P_Mix/Diag. 0.40E+00    0.0     1.46699629        -3.7525600544  1.90E-05
    13 P_Mix/Diag. 0.40E+00    0.0     1.47401665        -3.7525706048 -1.06E-05
    14 P_Mix/Diag. 0.40E+00    0.0     1.49441097        -3.7525436783  2.69E-05
    15 P_Mix/Diag. 0.40E+00    0.0     1.49133752        -3.7525402694  3.41E-06
    16 P_Mix/Diag. 0.40E+00    0.0     1.49258154        -3.7525428101 -2.54E-06
    17 P_Mix/Diag. 0.40E+00    0.0     1.49656558        -3.7525367060  6.10E-06
    18 P_Mix/Diag. 0.40E+00    0.0     1.49604940        -3.7525361018  6.04E-07
    19 P_Mix/Diag. 0.40E+00    0.0     1.49623705        -3.7525366433 -5.41E-07
    20 P_Mix/Diag. 0.40E+00    0.0     1.49699133        -3.7525353383  1.31E-06
    21 P_Mix/Diag. 0.40E+00    0.0     1.49690779        -3.7525352237  1.15E-07
    22 P_Mix/Diag. 0.40E+00    0.0     1.49693294        -3.7525353226 -9.89E-08
    23 P_Mix/Diag. 0.40E+00    0.0     1.49707325        -3.7525350595  2.63E-07
    24 P_Mix/Diag. 0.40E+00    0.0     1.49706111        -3.7525350347  2.47E-08
    25 P_Mix/Diag. 0.40E+00    0.0     1.49706396        -3.7525350476 -1.28E-08
    26 P_Mix/Diag. 0.40E+00    0.0     1.49708921        -3.7525349993  4.83E-08
    27 P_Mix/Diag. 0.40E+00    0.0     1.49708809        -3.7525349930  6.32E-09
    28 P_Mix/Diag. 0.40E+00    0.0     1.49708833        -3.7525349923  6.12E-10
    29 P_Mix/Diag. 0.40E+00    0.0     1.49709250        -3.7525349853  7.02E-09
    30 P_Mix/Diag. 0.40E+00    0.0     1.49709272        -3.7525349834  1.91E-09
    31 P_Mix/Diag. 0.40E+00    0.0     1.49709273        -3.7525349820  1.45E-09
    32 P_Mix/Diag. 0.40E+00    0.0     1.49709325        -3.7525349818  1.69E-10
    33 P_Mix/Diag. 0.40E+00    0.0     1.49709346        -3.7525349811  6.57E-10
    34 P_Mix/Diag. 0.40E+00    0.0     1.49709347        -3.7525349803  8.42E-10
    35 P_Mix/Diag. 0.40E+00    0.0     1.49709345        -3.7525349808 -5.07E-10
    36 P_Mix/Diag. 0.40E+00    0.0     1.49709356        -3.7525349805  2.46E-10
    37 P_Mix/Diag. 0.40E+00    0.0     1.49709357        -3.7525349802  3.98E-10
    38 P_Mix/Diag. 0.40E+00    0.0     1.49709351        -3.7525349805 -3.34E-10
    39 P_Mix/Diag. 0.40E+00    0.0     1.49709357        -3.7525349804  9.75E-11
    40 P_Mix/Diag. 0.40E+00    0.0     1.49709357        -3.7525349802  1.76E-10
    41 P_Mix/Diag. 0.40E+00    0.0     1.49709354        -3.7525349804 -1.66E-10
    42 P_Mix/Diag. 0.40E+00    0.0     1.49709356        -3.7525349803  3.98E-11
    43 P_Mix/Diag. 0.40E+00    0.0     1.49709356        -3.7525349803  7.62E-11
    44 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -7.57E-11
    45 P_Mix/Diag. 0.40E+00    0.0     1.49709356        -3.7525349803  1.66E-11
    46 P_Mix/Diag. 0.40E+00    0.0     1.49709356        -3.7525349803  3.27E-11
    47 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -3.33E-11
    48 P_Mix/Diag. 0.40E+00    0.0     1.49709356        -3.7525349803  6.99E-12
    49 P_Mix/Diag. 0.40E+00    0.0     1.49709356        -3.7525349803  1.40E-11
    50 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -1.44E-11
    51 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  2.97E-12
    52 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  5.98E-12
    53 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -6.22E-12
    54 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  1.27E-12
    55 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  2.56E-12
    56 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -2.67E-12
    57 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  5.41E-13
    58 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  1.10E-12
    59 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -1.14E-12
    60 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  2.31E-13
    61 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  4.69E-13
    62 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -4.90E-13
    63 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  9.86E-14
    64 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  2.01E-13
    65 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -2.10E-13
    66 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  4.26E-14
    67 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  8.62E-14
    68 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -8.97E-14
    69 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  1.78E-14
    70 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  3.69E-14
    71 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -3.86E-14
    72 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  7.99E-15
    73 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  1.60E-14
    74 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -1.73E-14
    75 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  5.33E-15
    76 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  4.44E-15
    77 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -6.66E-15
    78 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  1.78E-15
    79 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  2.66E-15
    80 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -2.66E-15
    81 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  8.88E-16
    82 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  1.78E-15
    83 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -2.22E-15
    84 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  4.44E-16
    85 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  8.88E-16
    86 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -8.88E-16
    87 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -8.88E-16
    88 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  4.44E-16
    89 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  1.33E-15
    90 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  0.00E+00
    91 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -4.44E-16
    92 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -4.44E-16
    93 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  0.00E+00
    94 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  8.88E-16
    95 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -8.88E-16
    96 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  4.44E-16
    97 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  0.00E+00
    98 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -4.44E-16
    99 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  0.00E+00
   100 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -4.44E-16

  *** SCF run NOT converged ***


  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:                -10.25799242814102
  Core Hamiltonian energy:                                      1.92653566196091
  Hartree energy:                                               5.54684889362145
  Exchange-correlation energy:                                 -0.96792710775123

  Total energy:                                                -3.75253498030989

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):               -3.731585307966530


 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                      CPU                  ACC      ACC%
 number of processed stacks                   101                    0       0.0
 matmuls inhomo. stacks                         0                    0       0.0
 matmuls total                                101                    0       0.0
 flops  13 x   13 x    2                    68276                    0       0.0
 flops total                                68276                    0       0.0
 marketing flops                            68276
 -------------------------------------------------------------------------------

 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS  TOT TIME [s]  AVE VOLUME [Bytes]  PERFORMANCE [MB/s]
 MP_Group                3         0.000
 MP_Bcast              102         0.000                  4.                1.53
 MP_Allreduce         1060         0.001                  8.               14.89
 MP_Sync                 2         0.000
 MP_Alltoall          2316         0.001                522.              809.55
 MP_Wait              2424         0.001
 MP_ISend              808         0.002                228.              117.71
 MP_IRecv              808         0.000                228.              377.40
 MP_Memory            2424         0.001
 -------------------------------------------------------------------------------


 -------------------------------------------------------------------------------
 -                                                                             -
 -                           R E F E R E N C E S                               -
 -                                                                             -
 -------------------------------------------------------------------------------
 
 CP2K version 2.6.2, the CP2K developers group (2015).
 CP2K is freely available from http://www.cp2k.org/ .

 Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. 
 PARALLEL COMPUTING, 40 (5-6), 47-58 (2014). 
 Sparse matrix multiplication: The distributed block-compressed sparse
 row library.
 http://dx.doi.org/10.1016/j.parco.2014.03.012


 Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. 
 WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014). 
 CP2K: atomistic simulations of condensed matter systems.
 http://dx.doi.org/10.1002/wcms.1159


 Krack, M. 
 THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). 
 Pseudopotentials for H to Kr optimized for gradient-corrected
 exchange-correlation functionals.
 http://dx.doi.org/10.1007/s00214-005-0655-y


 VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
 Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005). 
 QUICKSTEP: Fast and accurate density functional calculations using a
 mixed Gaussian and plane waves approach.
 http://dx.doi.org/10.1016/j.cpc.2004.12.014


 Frigo, M; Johnson, SG. 
 PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). 
 The design and implementation of FFTW3.
 http://dx.doi.org/10.1109/JPROC.2004.840301


 Hartwigsen, C; Goedecker, S; Hutter, J. 
 PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). 
 Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
 http://dx.doi.org/10.1103/PhysRevB.58.3641


 Lippert, G; Hutter, J; Parrinello, M. 
 MOLECULAR PHYSICS, 92 (3), 477-487 (1997). 
 A hybrid Gaussian and plane wave density functional scheme.
 http://dx.doi.org/10.1080/002689797170220


 Goedecker, S; Teter, M; Hutter, J. 
 PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). 
 Separable dual-space Gaussian pseudopotentials.
 http://dx.doi.org/10.1103/PhysRevB.54.1703


 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.002    0.002    0.627    0.627
 qs_forces                            1  2.0    0.000    0.000    0.597    0.597
 qs_energies_scf                      1  3.0    0.000    0.000    0.593    0.593
 scf_env_do_scf                       1  4.0    0.000    0.000    0.578    0.578
 scf_env_do_scf_inner_loop          100  5.0    0.008    0.008    0.578    0.578
 rebuild_ks_matrix                  101  7.0    0.000    0.000    0.296    0.296
 qs_ks_build_kohn_sham_matrix       101  8.0    0.005    0.005    0.296    0.296
 qs_ks_update_qs_env                100  6.0    0.001    0.001    0.295    0.295
 fft_wrap_pw1pw2                    607 10.0    0.003    0.003    0.175    0.175
 qs_rho_update_rho                  101  6.0    0.000    0.000    0.161    0.161
 calculate_rho_elec                 101  7.0    0.065    0.065    0.160    0.160
 fft_wrap_pw1pw2_30                 405 10.7    0.010    0.010    0.160    0.160
 sum_up_and_integrate               101  9.0    0.002    0.002    0.139    0.139
 integrate_v_rspace                 101 10.0    0.078    0.078    0.137    0.137
 fft3d_s                            608 12.0    0.106    0.106    0.117    0.117
 density_rs2pw                      101  8.0    0.001    0.001    0.094    0.094
 qs_vxc_create                      101  9.0    0.001    0.001    0.081    0.081
 xc_vxc_pw_create                   101 10.0    0.009    0.009    0.080    0.080
 xc_rho_set_and_dset_create         101 11.0    0.002    0.002    0.071    0.071
 xc_functional_eval                 101 12.0    0.067    0.067    0.067    0.067
 calculate_dm_sparse                100  6.0    0.000    0.000    0.063    0.063
 cp_dbcsr_plus_fm_fm_t_native       101  7.0    0.001    0.001    0.063    0.063
 potential_pw2rs                    101 11.0    0.001    0.001    0.053    0.053
 dbcsr_mm_cannon_multiply           101  8.0    0.004    0.004    0.047    0.047
 quickstep_create_force_env           1  2.0    0.000    0.000    0.027    0.027
 dbcsr_complete_redistribute        302  9.0    0.011    0.011    0.025    0.025
 copy_dbcsr_to_fm                   400  7.0    0.003    0.003    0.024    0.024
 pw_poisson_solve                   101  9.0    0.017    0.017    0.023    0.023
 pw_gather_s                        304 12.0    0.023    0.023    0.023    0.023
 pw_scatter_s                       303 12.0    0.021    0.021    0.021    0.021
 qs_diis_b_step                      99  6.0    0.001    0.001    0.019    0.019
 create_qs_kind_set                   1  3.0    0.000    0.000    0.017    0.017
 read_qs_kind                         1  4.0    0.009    0.009    0.017    0.017
 pw_copy                            606 10.8    0.016    0.016    0.016    0.016
 eigensolver                        100  6.0    0.000    0.000    0.016    0.016
 dbcsr_make_images                  202  9.0    0.000    0.000    0.014    0.014
 dbcsr_finalize                     726 10.0    0.002    0.002    0.014    0.014
 make_images                        202 10.0    0.002    0.002    0.013    0.013
 -------------------------------------------------------------------------------

  **** **** ******  **  PROGRAM ENDED AT                 2015-12-08 15:16:11.553
 ***** ** ***  *** **   PROGRAM RAN ON                       lauri-Lenovo-Z50-70
 **    ****   ******    PROGRAM RAN BY                                     lauri
 ***** **    ** ** **   PROGRAM PROCESS ID                                 16192
  **** **  *******  **  PROGRAM STOPPED IN /home/lauri/Dropbox/nomad-dev/gitlab/
                                           parser-cp2k/cp2kparser/tests/cp2k_2.6
                                           .2/preprocessing/variable_redifinitio
                                           n