Dipole correction & number of cores - bug ?

ashish dabral ashishd... at gmail.com
Thu Aug 24 16:42:31 UTC 2017


Dear all,

I have been facing some strange issues with CP2K version 4.1 and I'm 
looking forward having your advice. 

I would like to apply the self-consistent dipole correction for a slab 
calculation and I noticed an inconsistent behavior of cp2k with respect to 
the number of cores used:

Whenever I'm running a simple exercise of a water molecule in a box (see 
the attached test.inp file) using 1 core, the dipole correction is working 
smoothly and I'm reaching convergence without any issue. On the other hand 
if I'm using more than 1 core, cp2k returns the following error message: 
" Dipole correction needs more vacuum space above the surface ".

I hence hacked a bit the code to understand what I did wrong and printed 
some information from the surface_dipole.F routine.

I monitored the "height_min" and  "rhoav_min" internal variables that are 
used to detect the position of the vacuum section in the supercell. 
If I'm correct, line 183 of the routine is basically checking whether the 
average of the electronic density (rhoav_min - if I got it well) is low 
enough (IF (rhoav_min >= 1.E-5_dp) -> stop) to provide the index of the 
numerical grid that corresponds to vacuum.

The strange thing is that whenever I'm using 1 core, cp2k detects a 
rhoav_min value of 2.776668424252914E-007 within the first scf cycle and 
goes on without any issue until convergence. 
On the other hand, while whenever I'm using 2 and 4 cores, it returns a 
value of :2.327421985372404E-004 and 6.156728744828596E-005, respectively. 
In both cases, this is larger than the threshold used to detect the vacuum 
part at line 183 (IF (rhoav_min >= 1.E-5_dp)) - I attached the log files 
for your inconvenience. 
I was naively expecting that rhoav_min should be the same, independently of 
the number of the grid used but obviously either there is an issue with the 
averaged value or the system is probing another point of the grid. Unless 
if I'm mistaken, it looks to me that there is an issue with the collection 
by mpi of the grid values or something like that but unfortunately, I could 
not trace further the issue. 

I'm hence wondering if someone else has met the issue and if so, I'd really 
appreciate if you could help me figuring out what is on-going and what I 
missed.

Thank you very much for your help,

Regards,

Ashish


 


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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| Randmat seed                                                    12341313
 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               2017-08-24 18:25:24.364
 ***** ** ***  *** **   PROGRAM STARTED ON                              clust069
 **    ****   ******    PROGRAM STARTED BY                              dabral58
 ***** **    ** ** **   PROGRAM PROCESS ID                                  8675
  **** **  *******  **  PROGRAM STARTED IN             /tmp/scratch/dabral58/tmp

 CP2K| version string:                                          CP2K version 4.1
 CP2K| source code revision number:                                    svn:17462
 CP2K| cp2kflags: libint fftw3 libxc elpa3 parallel mpi3 scalapack libxsmm libde
 CP2K|            riv_max_am1=5 libint_max_am=6
 CP2K| is freely available from                            https://www.cp2k.org/
 CP2K| Program compiled at                         Thu Aug 24 17:56:33 CEST 2017
 CP2K| Program compiled on                                              clust069
 CP2K| Program compiled for                                             new_imec
 CP2K| Data directory path    /imec/other/abinitio/source/cp2k/tar/cp2k-4.1/data
 CP2K| Input file name                                                   H2O.inp
 
 GLOBAL| Force Environment number                                              1
 GLOBAL| Basis set file name            /imec/scratch/abinitio/dejamb18/CP2K/cp2
 GLOBAL| Potential file name            /imec/scratch/abinitio/dejamb18/CP2K/cp2
 GLOBAL| MM Potential file name                                     MM_POTENTIAL
 GLOBAL| Coordinate file name                                      __STD_INPUT__
 GLOBAL| Method name                                                        CP2K
 GLOBAL| Project name                                                        H2O
 GLOBAL| Preferred FFT library                                             FFTW3
 GLOBAL| Preferred diagonalization lib.                                     ELPA
 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
 GLOBAL| CPU model name :  Intel(R) Xeon(R) CPU E5-2660 v3 @ 2.60GHz

 MEMORY| system memory details [Kb]
 MEMORY|                        rank 0           min           max       average
 MEMORY| MemTotal            198083204     198083204     198083204     198083204
 MEMORY| MemFree             148986076     148986076     148986076     148986076
 MEMORY| Buffers                390276        390276        390276        390276
 MEMORY| Cached               46145820      46145820      46145820      46145820
 MEMORY| Slab                   896716        896716        896716        896716
 MEMORY| SReclaimable           800844        800844        800844        800844
 MEMORY| MemLikelyFree       196323016     196323016     196323016     196323016

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

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


 SCF PARAMETERS         Density guess:                                    ATOMIC
                        --------------------------------------------------------
                        max_scf:                                             100
                        max_scf_history:                                       0
                        max_diis:                                              4
                        --------------------------------------------------------
                        eps_scf:                                        5.00E-04
                        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

 DISTRIBUTION OF THE PARTICLES (ROWS)
              Process row      Number of particles         Number of matrix rows
                        0                        3                            -1
                      Sum                        3                            -1

 DISTRIBUTION OF THE PARTICLES (COLUMNS)
              Process col      Number of particles      Number of matrix columns
                        0                        3                            -1
                      Sum                        3                            -1

 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                                342
              Total number of matrix elements:                             14406
              Average number of particle pairs:                              342
              Maximum number of particle pairs:                              342
              Average number of matrix element:                            14406
              Maximum number of matrix elements:                           14406


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                      6
              Percentage non-zero blocks:                                 100.00
              Average number of blocks per CPU:                                6
              Maximum number of blocks per CPU:                                6
              Average number of matrix elements per CPU:                     384
              Maximum number of matrix elements per CPU:                     384

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

 Number of orbital functions:                                                 23
 Number of independent orbital functions:                                     23

 Extrapolation method: initial_guess


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
 Min. height:    9.86856980506947       rhoav_min :  2.776668424252914E-007
 ---
  DIP. CORR. : DIR. OF THE CORRECTION : Z
  DIP. CORR. : CORR. POT. APP.        :  -1.791727633430895E-004  a.u.
  DIP. CORR. : ENERGY CORR.           :   6.399944371034874E-004  a.u.
 ---
     1 OT CG       0.80E-01    1.0     0.38243266       -16.5161045336 -1.65E+01
 Min. height:    9.86856980506947       rhoav_min :  1.458486387896576E-007
 ---
  DIP. CORR. : DIR. OF THE CORRECTION : Z
  DIP. CORR. : CORR. POT. APP.        :  -3.549792648118965E-004  a.u.
  DIP. CORR. : ENERGY CORR.           :   2.512596926675403E-003  a.u.
 ---
     2 OT LS       0.55E-01    0.9                      -16.8112132542
 Min. height:    10.0785393753901       rhoav_min :  8.894601344569855E-008
 ---
  DIP. CORR. : DIR. OF THE CORRECTION : Z
  DIP. CORR. : CORR. POT. APP.        :  -3.982426961010405E-004  a.u.
  DIP. CORR. : ENERGY CORR.           :   3.162450273472157E-003  a.u.
 ---
     3 OT CG       0.55E-01    1.5     0.31961035       -16.8652175179 -3.49E-01
 Min. height:    10.0785393753901       rhoav_min :  1.143422251163904E-007
 ---
  DIP. CORR. : DIR. OF THE CORRECTION : Z
  DIP. CORR. : CORR. POT. APP.        :  -1.045936655097399E-004  a.u.
  DIP. CORR. : ENERGY CORR.           :   2.180370832142000E-004  a.u.
 ---
     4 OT LS       0.57E-01    0.9                      -17.1306877518
 Min. height:    10.0785393753901       rhoav_min :  1.197164143954366E-007
 ---
  DIP. CORR. : DIR. OF THE CORRECTION : Z
  DIP. CORR. : CORR. POT. APP.        :  -9.082663892354682E-005  a.u.
  DIP. CORR. : ENERGY CORR.           :   1.644006816441490E-004  a.u.
 ---
     5 OT CG       0.57E-01    1.5     0.15790115       -17.1282577852 -2.63E-01
 Min. height:    10.0785393753901       rhoav_min :  6.858293910207531E-008
 ---
  DIP. CORR. : DIR. OF THE CORRECTION : Z
  DIP. CORR. : CORR. POT. APP.        :  -1.620988045698050E-004  a.u.
  DIP. CORR. : ENERGY CORR.           :   5.238107610659199E-004  a.u.
 ---
     6 OT LS       0.48E-01    0.9                      -17.1758152988
 Min. height:    10.0785393753901       rhoav_min :  7.048632428513973E-008
 ---
  DIP. CORR. : DIR. OF THE CORRECTION : Z
  DIP. CORR. : CORR. POT. APP.        :  -1.543339630102247E-004  a.u.
  DIP. CORR. : ENERGY CORR.           :   4.748207393164167E-004  a.u.
 ---
     7 OT CG       0.48E-01    1.5     0.09637456       -17.1774857647 -4.92E-02
 Min. height:    10.0785393753901       rhoav_min :  3.538917871551732E-008
 ---
  DIP. CORR. : DIR. OF THE CORRECTION : Z
  DIP. CORR. : CORR. POT. APP.        :  -2.332155651243405E-004  a.u.
  DIP. CORR. : ENERGY CORR.           :   1.084396722138596E-003  a.u.
 ---
     8 OT LS       0.50E-01    0.9                      -17.1987144563
 Min. height:    10.0785393753901       rhoav_min :  3.461296242312211E-008
 ---
  DIP. CORR. : DIR. OF THE CORRECTION : Z
  DIP. CORR. : CORR. POT. APP.        :  -2.357728683234345E-004  a.u.
  DIP. CORR. : ENERGY CORR.           :   1.108312421872916E-003  a.u.
 ---
     9 OT CG       0.50E-01    1.5     0.03689518       -17.1987482822 -2.13E-02
 Min. height:    10.0785393753901       rhoav_min :  3.227297238286387E-008
 ---
  DIP. CORR. : DIR. OF THE CORRECTION : Z
  DIP. CORR. : CORR. POT. APP.        :  -2.334715912880112E-004  a.u.
  DIP. CORR. : ENERGY CORR.           :   1.086784834939196E-003  a.u.
 ---
    10 OT LS       0.12E+00    0.9                      -17.2037024879
 Min. height:    10.0785393753901       rhoav_min :  3.259499279150189E-008
 ---
  DIP. CORR. : DIR. OF THE CORRECTION : Z
  DIP. CORR. : CORR. POT. APP.        :  -2.290955442611722E-004  a.u.
  DIP. CORR. : ENERGY CORR.           :   1.046428152483357E-003  a.u.
 ---
    11 OT CG       0.12E+00    1.5     0.01763843       -17.2060406584 -7.29E-03
 Min. height:    10.0785393753901       rhoav_min :  3.538531965213110E-008
 ---
  DIP. CORR. : DIR. OF THE CORRECTION : Z
  DIP. CORR. : CORR. POT. APP.        :  -2.194395342185409E-004  a.u.
  DIP. CORR. : ENERGY CORR.           :   9.600698342610922E-004  a.u.
 ---
    12 OT LS       0.79E-01    0.9                      -17.2068713460
 Min. height:    10.0785393753901       rhoav_min :  3.435005830208955E-008
 ---
  DIP. CORR. : DIR. OF THE CORRECTION : Z
  DIP. CORR. : CORR. POT. APP.        :  -2.228357351315230E-004  a.u.
  DIP. CORR. : ENERGY CORR.           :   9.900199245361163E-004  a.u.
 ---
    13 OT CG       0.79E-01    1.5     0.01211285       -17.2071290807 -1.09E-03
 Min. height:    10.0785393753901       rhoav_min :  3.813475584458790E-008
 ---
  DIP. CORR. : DIR. OF THE CORRECTION : Z
  DIP. CORR. : CORR. POT. APP.        :  -2.196888399715649E-004  a.u.
  DIP. CORR. : ENERGY CORR.           :   9.622507554609639E-004  a.u.
 ---
    14 OT LS       0.55E-01    0.9                      -17.2074334546
 Min. height:    10.0785393753901       rhoav_min :  3.692239271200973E-008
 ---
  DIP. CORR. : DIR. OF THE CORRECTION : Z
  DIP. CORR. : CORR. POT. APP.        :  -2.206702502552345E-004  a.u.
  DIP. CORR. : ENERGY CORR.           :   9.708686308787321E-004  a.u.
 ---
    15 OT CG       0.55E-01    1.5     0.00540470       -17.2075016836 -3.73E-04
 Min. height:    10.0785393753901       rhoav_min :  3.662584729873376E-008
 ---
  DIP. CORR. : DIR. OF THE CORRECTION : Z
  DIP. CORR. : CORR. POT. APP.        :  -2.252730710617480E-004  a.u.
  DIP. CORR. : ENERGY CORR.           :   1.011798400858714E-003  a.u.
 ---
    16 OT LS       0.78E-01    0.9                      -17.2075972642
 Min. height:    10.0785393753901       rhoav_min :  3.651207726074519E-008
 ---
  DIP. CORR. : DIR. OF THE CORRECTION : Z
  DIP. CORR. : CORR. POT. APP.        :  -2.271413464299494E-004  a.u.
  DIP. CORR. : ENERGY CORR.           :   1.028652818369307E-003  a.u.
 ---
    17 OT CG       0.78E-01    1.5     0.00276250       -17.2076060371 -1.04E-04
 Min. height:    10.0785393753901       rhoav_min :  3.675930893441705E-008
 ---
  DIP. CORR. : DIR. OF THE CORRECTION : Z
  DIP. CORR. : CORR. POT. APP.        :  -2.272462856652694E-004  a.u.
  DIP. CORR. : ENERGY CORR.           :   1.029603895363984E-003  a.u.
 ---
    18 OT LS       0.85E-01    0.9                      -17.2076356978
 Min. height:    10.0785393753901       rhoav_min :  3.678549336206129E-008
 ---
  DIP. CORR. : DIR. OF THE CORRECTION : Z
  DIP. CORR. : CORR. POT. APP.        :  -2.272549810279191E-004  a.u.
  DIP. CORR. : ENERGY CORR.           :   1.029682725452204E-003  a.u.
 ---
    19 OT CG       0.85E-01    1.5     0.00175973       -17.2076359219 -2.99E-05
 Min. height:    10.0785393753901       rhoav_min :  3.665238452081181E-008
 ---
  DIP. CORR. : DIR. OF THE CORRECTION : Z
  DIP. CORR. : CORR. POT. APP.        :  -2.268373931111135E-004  a.u.
  DIP. CORR. : ENERGY CORR.           :   1.025901943544845E-003  a.u.
 ---
    20 OT LS       0.62E-01    0.9                      -17.2076436145
 Min. height:    10.0785393753901       rhoav_min :  3.668428549499970E-008
 ---
  DIP. CORR. : DIR. OF THE CORRECTION : Z
  DIP. CORR. : CORR. POT. APP.        :  -2.269508029138694E-004  a.u.
  DIP. CORR. : ENERGY CORR.           :   1.026928054152994E-003  a.u.
 ---
    21 OT CG       0.62E-01    1.5     0.00100543       -17.2076447943 -8.87E-06
 Min. height:    10.0785393753901       rhoav_min :  3.680370432116368E-008
 ---
  DIP. CORR. : DIR. OF THE CORRECTION : Z
  DIP. CORR. : CORR. POT. APP.        :  -2.263194810716890E-004  a.u.
  DIP. CORR. : ENERGY CORR.           :   1.021221863546503E-003  a.u.
 ---
    22 OT LS       0.66E-01    0.9                      -17.2076478703
 Min. height:    10.0785393753901       rhoav_min :  3.681165402971098E-008
 ---
  DIP. CORR. : DIR. OF THE CORRECTION : Z
  DIP. CORR. : CORR. POT. APP.        :  -2.262782162186246E-004  a.u.
  DIP. CORR. : ENERGY CORR.           :   1.020849445468026E-003  a.u.
 ---
    23 OT CG       0.66E-01    1.6     0.00039085       -17.2076478819 -3.09E-06

  *** SCF run converged in    23 steps ***


  Electronic density on regular grids:         -7.9999696498        0.0000303502
  Core density on regular grids:                8.0000000301        0.0000000301
  Total charge density on r-space grids:        0.0000303802
  Total charge density g-space grids:           0.0000303802

  Overlap energy of the core charge distribution:               0.00000004675667
  Self energy of the core charge distribution:                -44.34715499673765
  Core Hamiltonian energy:                                     12.85669158945410
  Hartree energy:                                              18.49396668377177
  Exchange-correlation energy:                                 -4.21115120511165

  Total energy:                                               -17.20764788186677

 ELECTRIC/MAGNETIC MOMENTS
  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
  Charges
    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
  Dipole vectors are based on the periodic (Berry phase) operator.
  They are defined modulo integer multiples of the cell matrix [Debye].
  [X] [   36.02403204     0.00000000     0.00000000 ] [i]
  [Y]=[    0.00000000    36.02403204     0.00000000 ]*[j]
  [Z] [    0.00000000     0.00000000    38.42563418 ] [k]
  Dipole moment [Debye]
    X=    0.00158071 Y=   -0.00031208 Z=    1.88781449     Total=      1.88781518
 Min. height:    10.0785393753901       rhoav_min :  3.675929195958831E-008
 ---
  DIP. CORR. : DIR. OF THE CORRECTION : Z
  DIP. CORR. : CORR. POT. APP.        :  -2.263235505134872E-004  a.u.
  DIP. CORR. : ENERGY CORR.           :   1.021258531767185E-003  a.u.
 ---

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.207648511124667


 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    5 x    4 x    4                     320       0.0%    100.0%      0.0%
 flops   13 x    4 x    4                     416       0.0%    100.0%      0.0%
 flops   13 x    5 x    4                   13520       0.0%    100.0%      0.0%
 flops    5 x   13 x    4                   13520       0.0%    100.0%      0.0%
 flops    5 x    5 x    4                   15600       0.0%    100.0%      0.0%
 flops    4 x    4 x    4                   15872       0.0%    100.0%      0.0%
 flops   13 x   13 x    4                   35152       0.0%    100.0%      0.0%
 flops    5 x    4 x    5                   38400       0.0%    100.0%      0.0%
 flops    4 x    4 x   23                   43424       0.0%    100.0%      0.0%
 flops   13 x    4 x    5                   49920       0.0%    100.0%      0.0%
 flops    5 x    4 x   13                   49920       0.0%    100.0%      0.0%
 flops   23 x    4 x   23                   55016       0.0%    100.0%      0.0%
 flops   23 x    4 x    4                   59616       0.0%    100.0%      0.0%
 flops   13 x    4 x   13                   64896       0.0%    100.0%      0.0%
 flops total                       455.592000E+03       0.0%    100.0%      0.0%
 flops max/rank                    455.592000E+03       0.0%    100.0%      0.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                                868       0.0%    100.0%      0.0%
 number of processed stacks                   575       0.0%    100.0%      0.0%
 average stack size                                     0.0       1.5       0.0
 marketing flops                   488.568000E+03
 -------------------------------------------------------------------------------
 # multiplications                            353
 max memory usage/rank             168.222720E+06
 # max total images/rank                        1
 # MPI messages exchanged                       0
 # MPI messages filtered                        0
 MPI messages size (elements):
  total size                         0.000000E+00
  min size                           0.000000E+00
  max size                           0.000000E+00
  average size                       0.000000E+00
 MPI breakdown and total messages size (bytes):
             size <=      128                   0                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                   0                        0
    131072 < size <=  4194304                   0                        0
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 
 MEMORY| Estimated peak process memory [MiB]                                 161

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

 ROUTINE             CALLS  TOT TIME [s]  AVE VOLUME [Bytes]  PERFORMANCE [MB/s]
 MP_Group                6         0.000
 MP_Bcast              351         0.000                640.              861.17
 MP_Allreduce         1728         0.001                 52.               74.11
 MP_Sync              1029         0.000
 MP_Alltoall          1545         0.003                163.               74.11
 MP_Wait              8472         0.002
 MP_comm_split          46         0.000
 MP_ISend             1408         0.001                 52.               55.54
 MP_IRecv             1408         0.001                 52.              119.66
 MP_Memory           14284         0.003
 -------------------------------------------------------------------------------


 -------------------------------------------------------------------------------
 -                                                                             -
 -                           R E F E R E N C E S                               -
 -                                                                             -
 -------------------------------------------------------------------------------
 
 CP2K version 4.1, the CP2K developers group (2016).
 CP2K is freely available from https://www.cp2k.org/ .

 Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost. 
 Electronic Structure Calculations on Graphics Processing Units, John Wiley & Sons, Ltd, 173-190 (2016). 
 GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory.
 http://dx.doi.org/10.1002/9781118670712.ch8


 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


 VandeVondele, J; Hutter, J. 
 JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007). 
 Gaussian basis sets for accurate calculations on molecular systems in
 gas and condensed phases.
 http://dx.doi.org/10.1063/1.2770708


 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


 VandeVondele, J; Hutter, J. 
 JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003). 
 An efficient orbital transformation method for electronic structure
 calculations.
 http://dx.doi.org/10.1063/1.1543154


 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


 Perdew, JP; Burke, K; Ernzerhof, M. 
 PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996). 
 Generalized gradient approximation made simple.
 http://dx.doi.org/10.1103/PhysRevLett.77.3865


 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    0.014    0.014   30.027   30.027
 qs_forces                            1  2.0    0.000    0.000   29.741   29.741
 qs_energies                          1  3.0    0.000    0.000   28.651   28.651
 scf_env_do_scf                       1  4.0    0.000    0.000   27.907   27.907
 scf_env_do_scf_inner_loop           23  5.0    0.001    0.001   26.960   26.960
 rebuild_ks_matrix                   24  6.9    0.000    0.000   15.033   15.033
 qs_ks_build_kohn_sham_matrix        24  7.9    0.003    0.003   15.032   15.032
 qs_rho_update_rho                   24  6.0    0.000    0.000   14.123   14.123
 calculate_rho_elec                  24  7.0   13.291   13.291   14.123   14.123
 qs_ks_update_qs_env                 24  6.0    0.000    0.000   14.035   14.035
 sum_up_and_integrate                13  8.8    0.226    0.226    7.370    7.370
 integrate_v_rspace                  13  9.8    6.839    6.839    7.144    7.144
 qs_vxc_create                       24  8.9    0.001    0.001    6.233    6.233
 xc_rho_set_and_dset_create          24 10.9    0.228    0.228    5.213    5.213
 xc_functional_eval                  24 11.9    0.000    0.000    3.858    3.858
 pbe_lda_eval                        24 12.9    3.858    3.858    3.858    3.858
 xc_vxc_pw_create                    13  9.8    0.445    0.445    3.846    3.846
 xc_exc_calc                         11 10.0    0.030    0.030    2.386    2.386
 pw_nn_compose_r                    148 11.5    1.472    1.472    1.472    1.472
 pw_transfer                        295  9.8    0.007    0.007    1.386    1.386
 fft_wrap_pw1pw2                    247 10.8    0.001    0.001    1.306    1.306
 fft_wrap_pw1pw2_100                 99 11.5    0.228    0.228    1.182    1.182
 qs_ks_update_qs_env_forces           1  3.0    0.000    0.000    0.999    0.999
 init_scf_loop                        1  5.0    0.000    0.000    0.947    0.947
 calc_dipsurf_potential              24  8.9    0.408    0.408    0.828    0.828
 density_rs2pw                       24  8.0    0.000    0.000    0.767    0.767
 init_scf_run                         1  4.0    0.000    0.000    0.608    0.608
 scf_env_initial_rho_setup            1  5.0    0.000    0.000    0.608    0.608
 -------------------------------------------------------------------------------

 The number of warnings for this run is : 0
 
 -------------------------------------------------------------------------------
  **** **** ******  **  PROGRAM ENDED AT                 2017-08-24 18:25:54.496
 ***** ** ***  *** **   PROGRAM RAN ON                                  clust069
 **    ****   ******    PROGRAM RAN BY                                  dabral58
 ***** **    ** ** **   PROGRAM PROCESS ID                                  8675
  **** **  *******  **  PROGRAM STOPPED IN             /tmp/scratch/dabral58/tmp
-------------- next part --------------
 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| Randmat seed                                                    12341313
 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               2017-08-24 18:26:55.221
 ***** ** ***  *** **   PROGRAM STARTED ON                              clust069
 **    ****   ******    PROGRAM STARTED BY                              dabral58
 ***** **    ** ** **   PROGRAM PROCESS ID                                 11004
  **** **  *******  **  PROGRAM STARTED IN             /tmp/scratch/dabral58/tmp

 CP2K| version string:                                          CP2K version 4.1
 CP2K| source code revision number:                                    svn:17462
 CP2K| cp2kflags: libint fftw3 libxc elpa3 parallel mpi3 scalapack libxsmm libde
 CP2K|            riv_max_am1=5 libint_max_am=6
 CP2K| is freely available from                            https://www.cp2k.org/
 CP2K| Program compiled at                         Thu Aug 24 17:56:33 CEST 2017
 CP2K| Program compiled on                                              clust069
 CP2K| Program compiled for                                             new_imec
 CP2K| Data directory path    /imec/other/abinitio/source/cp2k/tar/cp2k-4.1/data
 CP2K| Input file name                                                   H2O.inp
 
 GLOBAL| Force Environment number                                              1
 GLOBAL| Basis set file name            /imec/scratch/abinitio/dejamb18/CP2K/cp2
 GLOBAL| Potential file name            /imec/scratch/abinitio/dejamb18/CP2K/cp2
 GLOBAL| MM Potential file name                                     MM_POTENTIAL
 GLOBAL| Coordinate file name                                      __STD_INPUT__
 GLOBAL| Method name                                                        CP2K
 GLOBAL| Project name                                                        H2O
 GLOBAL| Preferred FFT library                                             FFTW3
 GLOBAL| Preferred diagonalization lib.                                     ELPA
 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                             2
 GLOBAL| Number of threads for this process                                    1
 GLOBAL| This output is from process                                           0
 GLOBAL| CPU model name :  Intel(R) Xeon(R) CPU E5-2660 v3 @ 2.60GHz

 MEMORY| system memory details [Kb]
 MEMORY|                        rank 0           min           max       average
 MEMORY| MemTotal            198083204     198083204     198083204     198083204
 MEMORY| MemFree             148947448     148947448     148947448     148947448
 MEMORY| Buffers                390276        390276        390276        390276
 MEMORY| Cached               46148196      46148196      46148196      46148196
 MEMORY| Slab                   896420        896420        896420        896420
 MEMORY| SReclaimable           800840        800840        800840        800840
 MEMORY| MemLikelyFree       196286760     196286760     196286760     196286760

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

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


 SCF PARAMETERS         Density guess:                                    ATOMIC
                        --------------------------------------------------------
                        max_scf:                                             100
                        max_scf_history:                                       0
                        max_diis:                                              4
                        --------------------------------------------------------
                        eps_scf:                                        5.00E-04
                        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

 DISTRIBUTION OF THE PARTICLES (ROWS)
              Process row      Number of particles         Number of matrix rows
                        0                        1                            -1
                        1                        2                            -1
                      Sum                        3                            -1

 DISTRIBUTION OF THE PARTICLES (COLUMNS)
              Process col      Number of particles      Number of matrix columns
                        0                        3                            -1
                      Sum                        3                            -1

 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                                342
              Total number of matrix elements:                             14406
              Average number of particle pairs:                              171
              Maximum number of particle pairs:                              284
              Average number of matrix element:                             7203
              Maximum number of matrix elements:                            8660


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                      6
              Percentage non-zero blocks:                                 100.00
              Average number of blocks per CPU:                                3
              Maximum number of blocks per CPU:                                4
              Average number of matrix elements per CPU:                     197
              Maximum number of matrix elements per CPU:                     244

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

 Number of orbital functions:                                                 23
 Number of independent orbital functions:                                     23

 Extrapolation method: initial_guess


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
 Min. height:    14.6978699224439       rhoav_min :  2.327421985372404E-004
 Min. height:    14.6978699224439       rhoav_min :  2.327421985372404E-004

 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/       Dipole correction needs more vacuum space above the surface    *
 *    |                                                                        *
 Min. height:    14.6978699224439       rhoav_min :  2.327421985372404E-004
 Min. height:    14.6978699224439       rhoav_min :  2.327421985372404E-004
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                                    surface_dipole.F:188 *
 *******************************************************************************


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

            9 calc_dipsurf_potential
            8 qs_ks_build_kohn_sham_matrix
            7 rebuild_ks_matrix
            6 qs_ks_update_qs_env
            5 init_scf_loop
            4 scf_env_do_scf
            3 qs_energies
            2 qs_forces
            1 CP2K
-------------- next part --------------
 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| Randmat seed                                                    12341313
 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               2017-08-24 18:29:39.471
 ***** ** ***  *** **   PROGRAM STARTED ON                              clust069
 **    ****   ******    PROGRAM STARTED BY                              dabral58
 ***** **    ** ** **   PROGRAM PROCESS ID                                 14931
  **** **  *******  **  PROGRAM STARTED IN             /tmp/scratch/dabral58/tmp

 CP2K| version string:                                          CP2K version 4.1
 CP2K| source code revision number:                                    svn:17462
 CP2K| cp2kflags: libint fftw3 libxc elpa3 parallel mpi3 scalapack libxsmm libde
 CP2K|            riv_max_am1=5 libint_max_am=6
 CP2K| is freely available from                            https://www.cp2k.org/
 CP2K| Program compiled at                         Thu Aug 24 17:56:33 CEST 2017
 CP2K| Program compiled on                                              clust069
 CP2K| Program compiled for                                             new_imec
 CP2K| Data directory path    /imec/other/abinitio/source/cp2k/tar/cp2k-4.1/data
 CP2K| Input file name                                                   H2O.inp
 
 GLOBAL| Force Environment number                                              1
 GLOBAL| Basis set file name            /imec/scratch/abinitio/dejamb18/CP2K/cp2
 GLOBAL| Potential file name            /imec/scratch/abinitio/dejamb18/CP2K/cp2
 GLOBAL| MM Potential file name                                     MM_POTENTIAL
 GLOBAL| Coordinate file name                                      __STD_INPUT__
 GLOBAL| Method name                                                        CP2K
 GLOBAL| Project name                                                        H2O
 GLOBAL| Preferred FFT library                                             FFTW3
 GLOBAL| Preferred diagonalization lib.                                     ELPA
 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                             4
 GLOBAL| Number of threads for this process                                    1
 GLOBAL| This output is from process                                           0
 GLOBAL| CPU model name :  Intel(R) Xeon(R) CPU E5-2660 v3 @ 2.60GHz

 MEMORY| system memory details [Kb]
 MEMORY|                        rank 0           min           max       average
 MEMORY| MemTotal            198083204     198083204     198083204     198083204
 MEMORY| MemFree             148862892     148862892     148862892     148862892
 MEMORY| Buffers                390276        390276        390276        390276
 MEMORY| Cached               46151028      46151028      46151028      46151028
 MEMORY| Slab                   896540        896540        896540        896540
 MEMORY| SReclaimable           800892        800892        800892        800892
 MEMORY| MemLikelyFree       196205088     196205088     196205088     196205088

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

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


 SCF PARAMETERS         Density guess:                                    ATOMIC
                        --------------------------------------------------------
                        max_scf:                                             100
                        max_scf_history:                                       0
                        max_diis:                                              4
                        --------------------------------------------------------
                        eps_scf:                                        5.00E-04
                        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

 DISTRIBUTION OF THE PARTICLES (ROWS)
              Process row      Number of particles         Number of matrix rows
                        0                        1                            -1
                        1                        2                            -1
                      Sum                        3                            -1

 DISTRIBUTION OF THE PARTICLES (COLUMNS)
              Process col      Number of particles      Number of matrix columns
                        0                        1                            -1
                        1                        2                            -1
                      Sum                        3                            -1

 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                                342
              Total number of matrix elements:                             14406
              Average number of particle pairs:                               86
              Maximum number of particle pairs:                              245
              Average number of matrix element:                             3602
              Maximum number of matrix elements:                            6125


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                      6
              Percentage non-zero blocks:                                 100.00
              Average number of blocks per CPU:                                2
              Maximum number of blocks per CPU:                                3
              Average number of matrix elements per CPU:                     104
              Maximum number of matrix elements per CPU:                     179

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

 Number of orbital functions:                                                 23
 Number of independent orbital functions:                                     23

 Extrapolation method: initial_guess


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
 Min. height:    14.6978699224439       rhoav_min :  6.156728744828596E-005
 Min. height:    14.6978699224439       rhoav_min :  6.156728744828596E-005

 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 Min. height:    14.6978699224439       rhoav_min :  6.156728744828596E-005
 Min. height:    14.6978699224439       rhoav_min :  6.156728744828596E-005
 Min. height:    14.6978699224439       rhoav_min :  6.156728744828596E-005
 Min. height:    14.6978699224439       rhoav_min :  6.156728744828596E-005
 Min. height:    14.6978699224439       rhoav_min :  6.156728744828596E-005
 Min. height:    14.6978699224439       rhoav_min :  6.156728744828596E-005
 *  \___/       Dipole correction needs more vacuum space above the surface    *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                                    surface_dipole.F:188 *
 *******************************************************************************


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

            9 calc_dipsurf_potential
            8 qs_ks_build_kohn_sham_matrix
            7 rebuild_ks_matrix
            6 qs_ks_update_qs_env
            5 init_scf_loop
            4 scf_env_do_scf
            3 qs_energies
            2 qs_forces
            1 CP2K


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