[CP2K-user] [CP2K:19032] The example input of water molecule ran into error
Renu Bhati
rb386 at snu.edu.in
Thu Jun 29 10:52:00 UTC 2023
Dear All,
I am trying to run the geometry optimization of H2O example which is
provided on https://www.cp2k.org/howto:geometry_optimisation. But I am
getting some error. The output file is not writing anything after sometime.
I have attached the input and output file for your perusal.
Kindly have a look into it.
Need your help.
Thank you in advance.
Thanks and regrads
Renu Bhati
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DBCSR| CPU 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| Use multiplication densification T
DBCSR| Multiplication size stacks 3
DBCSR| Use memory pool for CPU allocation F
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation F
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
DBCSR| MPI: My node id 0
DBCSR| MPI: Number of nodes 64
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00
**** **** ****** ** PROGRAM STARTED AT 2023-06-29 16:10:51.791
***** ** *** *** ** PROGRAM STARTED ON cn60
** **** ****** PROGRAM STARTED BY rb386
***** ** ** ** ** PROGRAM PROCESS ID 67873
**** ** ******* ** PROGRAM STARTED IN /data/home/rb386/CP2K/H2O_Trial
CP2K| version string: CP2K version 2022.2
CP2K| source code revision number: git:a95ec40
CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel mpi3 scalapack cosma xsmm
CP2K| spglib mkl sirius libvori libbqb
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Mon Dec 26 12:23:26 IST 2022
CP2K| Program compiled on ln2
CP2K| Program compiled for local
CP2K| Data directory path /data/home/deepak.agrawal/Apps_Compile/cp2k-2022.2
CP2K| Input file name /data/home/rb386/CP2K/H2O_Trial/input
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name /data/apps/cp2k/cp2k-2022.2.cpu/data/ALL
GLOBAL| Potential file name /data/apps/cp2k/cp2k-2022.2.cpu/data/GTH
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name H2O
GLOBAL| Run type GEO_OPT
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ELPA
GLOBAL| Minimum number of eigenvectors for ELPA usage 16
GLOBAL| Minimum number of eigenvectors for ELPA usage 16
GLOBAL| Orthonormality check for eigenvectors DISABLED
GLOBAL| Matrix multiplication library COSMA
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Grid backend AUTO
GLOBAL| Global print level LOW
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 64
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) default
GLOBAL| CPU model name AMD EPYC 7543 32-Core Processor
GLOBAL| CPUID 1002
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 1056372932 1056372932 1056372932 1056372932
MEMORY| MemFree 1036939848 1036939764 1036940520 1036940041
MEMORY| Buffers 4224 4224 4224 4224
MEMORY| Cached 2668660 2668660 2668660 2668660
MEMORY| Slab 1325952 1325952 1325952 1325952
MEMORY| SReclaimable 727108 727108 727108 727108
MEMORY| MemLikelyFree 1040339840 1040339756 1040340512 1040340033
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2022) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 3
- Shell sets: 6
- Shells: 11
- Primitive Cartesian functions: 15
- Cartesian basis functions: 24
- Spherical basis functions: 23
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 0
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.]: 0.000000
--------------------------------------------------------
Mixing method: PULAY_MIXING
charge density mixing in g-space
--------------------------------------------------------
No outer SCF
*******************************************************************************
*** STARTING GEOMETRY OPTIMIZATION ***
*** CONJUGATE GRADIENTS ***
*******************************************************************************
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
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
149,3 Bot
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&GLOBAL
PROJECT H2O
RUN_TYPE GEO_OPT
PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL
METHOD QS
&SUBSYS
&CELL
ABC 12.4138 12.4138 12.4138
&END CELL
&COORD
O 12.235322 1.376642 10.869880
H 12.415139 2.233125 11.257611
H 11.922476 1.573799 9.986994
&END COORD
&KIND H
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q1
&END KIND
&KIND O
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q6
&END KIND
&END SUBSYS
&DFT
BASIS_SET_FILE_NAME /data/apps/cp2k/cp2k-2022.2.cpu/data/ALL_BASIS_SETS
POTENTIAL_FILE_NAME /data/apps/cp2k/cp2k-2022.2.cpu/data/GTH_POTENTIALS
&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
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