[CP2K-user] [CP2K:14997] QM geometry optimisation on a Transition Metal (Fe2+)

hut... at chem.uzh.ch hut... at chem.uzh.ch
Wed Mar 24 14:07:38 UTC 2021


Hi

there are several parts of your input that can be improved, but
for a system of your size:
Box 40 40 40 Angstrom with CUTOFF 200
1000 basis function
you need approx. 20 GBytes of memory.

So my guess is still lack of memory.

regards

Juerg Hutter

--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "salo... at gmail.com" 
Sent by: cp... at googlegroups.com
Date: 03/24/2021 02:44PM
Subject: Re: [CP2K:14997] QM geometry optimisation on a Transition Metal (Fe2+)

Dear Juerg, 

It shouldn't crash unless I used >3900MB. I'll try to increase the memory when submitting the job.
Sorry, about the files. I cannot attach the files I have copied them to this email. 

Thanks a lot!

This is the input file: 
&GLOBAL
   PROJECT AMT
   RUN_TYPE GEO_OPT
   PRINT_LEVEL LOW
 &END GLOBAL
 

 &FORCE_EVAL
   METHOD QS
   &SUBSYS
     &CELL
       ABC 40 40 40
     &END CELL
     &COORD
 C         -6.42000        2.27900       47.86600
...
   &END COORD
     &KIND H
       BASIS_SET DZVP-GTH-PADE
       POTENTIAL GTH-PADE-q1
     &END KIND
     &KIND C
       BASIS_SET DZVP-GTH-PADE
       POTENTIAL GTH-PADE-q4
     &END KIND
     &KIND N
       BASIS_SET DZVP-GTH-PADE
       POTENTIAL GTH-PADE-q5
     &END KIND
     &KIND O
       BASIS_SET DZVP-GTH-PADE
       POTENTIAL GTH-PADE-q6
     &END KIND
     &KIND Fe
       BASIS_SET DZV-GTH-PADE
       POTENTIAL GTH-PADE-q16
     &END KIND
 

 

   &END SUBSYS
   &DFT
     CHARGE -2
     BASIS_SET_FILE_NAME ./BASIS_SET
     POTENTIAL_FILE_NAME ./POTENTIAL
     &QS
       EPS_DEFAULT 1.0E-7
     &END QS
     &MGRID
       CUTOFF 200
       NGRIDS 4
       REL_CUTOFF 30
     &END MGRID
     &SCF
       SCF_GUESS ATOMIC
       EPS_SCF 1.0E-05
       MAX_SCF 200
       &DIAGONALIZATION T
         ALGORITHM STANDARD
       &END DIAGONALIZATION
       &MIXING T
         ALPHA 0.5
         METHOD PULAY_MIXING
         NPULAY 5
       &END MIXING
       &PRINT
         &RESTART OFF
         &END RESTART
       &END PRINT
     &END SCF
     &XC
       &XC_FUNCTIONAL PADE
       &END XC_FUNCTIONAL
     &END XC
   &END DFT
 &END FORCE_EVAL
 &MOTION
   &GEO_OPT
     TYPE MINIMIZATION
     MAX_DR    1.0E-03
     MAX_FORCE 1.0E-03
     RMS_DR    1.0E-03
     RMS_FORCE 1.0E-03
     MAX_ITER 200
     OPTIMIZER CG
     &CG
       MAX_STEEP_STEPS  0
       RESTART_LIMIT 9.0E-01
     &END CG
   &END GEO_OPT
   &CONSTRAINT
     &FIXED_ATOMS
       COMPONENTS_TO_FIX XYZ
       LIST 1
     &END FIXED_ATOMS
   &END CONSTRAINT
 &END MOTION
 
And this is the output I get: 

DBCSR| Multiplication driver                                               BLAS
  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               2021-03-24 14:18:50.840
  ***** ** ***  *** **   PROGRAM STARTED ON                            pirineus29
  **    ****   ******    PROGRAM STARTED BY                              ubafar01
  ***** **    ** ** **   PROGRAM PROCESS ID                                 35914
   **** **  *******  **  PROGRAM STARTED IN                 /tmp/ubafar01/1736286
 

  CP2K| version string:                    CP2K version 7.0 (Development Version)
  CP2K| source code revision number:
  CP2K| cp2kflags: libint fftw3 parallel mpi3 scalapack libderiv_max_am1=5 libint
  CP2K|            _max_am=5 max_contr=4 mkl
  CP2K| is freely available from                            https://www.cp2k.org/
  CP2K| Program compiled at                         Thu Jun 14 14:14:04 CEST 2018
  CP2K| Program compiled on                                             pirineus1
  CP2K| Program compiled for                                   Linux-x86-64-intel
  CP2K| Data directory path                /prod/apps/cp2k/src/cp2k-6.1/cp2k/data
  CP2K| Input file name                                                   AMT.inp
 

  GLOBAL| Force Environment number                                              1
  GLOBAL| Basis set file name                                         ./BASIS_SET
  GLOBAL| Potential file name                                         ./POTENTIAL
  GLOBAL| MM Potential file name                                     MM_POTENTIAL
  GLOBAL| Coordinate file name                                      __STD_INPUT__
  GLOBAL| Method name                                                        CP2K
  GLOBAL| Project name                                                        AMT
  GLOBAL| Preferred FFT library                                             FFTW3
  GLOBAL| Preferred diagonalization lib.                                       SL
  GLOBAL| Run type                                                        GEO_OPT
  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) Platinum 8168 CPU @ 2.70GHz
 

  MEMORY| system memory details [Kb]
  MEMORY|                        rank 0           min           max       average
  MEMORY| MemTotal            196510368     196510368     196510368     196510368
  MEMORY| MemFree             127368532     127368532     127368532     127368532
  MEMORY| Buffers                347976        347976        347976        347976
  MEMORY| Cached               46386224      46386224      46386224      46386224
  MEMORY| Slab                  1120960       1120960       1120960       1120960
  MEMORY| SReclaimable           827652        827652        827652        827652
  MEMORY| MemLikelyFree       174930384     174930384     174930384     174930384
 

 

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

  *******************************************************************************
  *******************************************************************************
  **                                                                           **
  **     #####                         ##              ##                      **
  **    ##   ##            ##          ##              ##                      **
  **   ##     ##                       ##            ######                    **
  **   ##     ##  ##   ##  ##   #####  ##  ##   ####   ##    #####    #####    **
  **   ##     ##  ##   ##  ##  ##      ## ##   ##      ##   ##   ##  ##   ##   **
  **   ##  ## ##  ##   ##  ##  ##      ####     ###    ##   ######   ######    **
  **    ##  ###   ##   ##  ##  ##      ## ##      ##   ##   ##       ##        **
  **     #######   #####   ##   #####  ##  ##  ####    ##    #####   ##        **
  **           ##                                                    ##        **
  **                                                                           **
  **                                                ... make the atoms dance   **
  **                                                                           **
  **            Copyright (C) by CP2K developers group (2000 - 2018)           **
  **                                                                           **
  *******************************************************************************
  TOTAL NUMBERS AND MAXIMUM NUMBERS
 

   Total number of            - Atomic kinds:                                   5
                              - Atoms:                                         91
                              - Shell sets:                                   181
                              - Shells:                                       381
                              - Primitive Cartesian functions:                456
                              - Cartesian basis functions:                    939
                              - Spherical basis functions:                    885
 

   Maximum angular momentum of- Orbital basis functions:                        2
                              - Local part of the GTH pseudopotential:          2
                              - Non-local part of the GTH pseudopotential:      3
 

 

  SCF PARAMETERS         Density guess:                                    ATOMIC
                         --------------------------------------------------------
                         max_scf:                                             200
                         max_scf_history:                                       0
                         max_diis:                                              4
                         --------------------------------------------------------
                         eps_scf:                                        1.00E-05
                         eps_scf_history:                                0.00E+00
                         eps_diis:                                       1.00E-01
                         eps_eigval:                                     1.00E-05
                         --------------------------------------------------------
                         level_shift [a.u.]:                                 0.00
                         --------------------------------------------------------
                         Mixing method:                              PULAY_MIXING
                                                 charge density mixing in g-space
                         --------------------------------------------------------
                         No outer SCF
 


Salome

  
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