[CP2K-user] [CP2K:17409] CI-NEB out of memory
Hasan Al-Mahayni
hasanalmahayni at gmail.com
Thu Jul 28 23:30:23 UTC 2022
Hello All,
This is the first time I am running BAND calculation for Climbing image
NEB. I attach the my input file and my two xyz files. I am getting a huge
number of output files (639!). I don't think this is normal but I don't see
what I did wrong in my input file. I only requested 5 image replicas. I
gave the job a lot of memory/CPUS but it fails after 1 minute telling me
its out of memory. Can someone help me with this?
Thanks in advance,
Hasan.
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!&EXT_RESTART
! RESTART_FILE_NAME cp2k-1.restart
!&END
&GLOBAL
RUN_TYPE BAND
EXTENDED_FFT_LENGTHS .TRUE.
FFTW_PLAN_TYPE ESTIMATE
PREFERRED_FFT_LIBRARY FFTW3
PROJECT cp2k
PRINT_LEVEL LOW
&TIMINGS SILENT
THRESHOLD 1e-08
&END TIMINGS
&END GLOBAL
&MOTION
&BAND
NUMBER_OF_REPLICA 5
K_SPRING 0.02
&OPTIMIZE_BAND
OPT_TYPE DIIS
&DIIS
MAX_STEPS 1000
&END
&END
&CONVERGENCE_CONTROL
MAX_FORCE 0.0045
RMS_FORCE 0.0003
MAX_DR 0.0005
RMS_DR 0.0001
&END
ROTATE_FRAMES FALSE
NPROC_REP 1
BAND_TYPE CI-NEB
&CI_NEB
NSTEPS_IT 5
&END
&REPLICA
COORD_FILE_NAME slab1.xyz
&END
&REPLICA
COORD_FILE_NAME slab2.xyz
&END
&PROGRAM_RUN_INFO
INITIAL_CONFIGURATION_INFO
&END
&CONVERGENCE_INFO
&EACH
BAND 1
REPLICA_EVAL 1
&END
&END
&END BAND
&CONSTRAINT
&FIXED_ATOMS
COMPONENTS_TO_FIX XYZ
LIST 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50
&END FIXED_ATOMS
&END CONSTRAINT
&GEO_OPT
MAX_ITER 400
OPTIMIZER BFGS
MAX_DR 5e-04
!RESTART_FILE_NAME cp2k-BFGS.Hessian
&END GEO_OPT
&PRINT
&TRAJECTORY
FORMAT XYZ
&END TRAJECTORY
&END PRINT
&END MOTION
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
&PRINT
&STRESS_TENSOR ON
&END STRESS_TENSOR
&END PRINT
&DFT
UKS .TRUE.
CHARGE 0
WFN_RESTART_FILE_NAME cp2k-RESTART.wfn
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
NGRIDS 5
RELATIVE_CUTOFF 50
CUTOFF 550
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
METHOD GPW
EXTRAPOLATION USE_GUESS
&END QS
&SCF
EPS_SCF 1.0E-10
SCF_GUESS RESTART
ADDED_MOS 200
CHOLESKY OFF
MAX_SCF 100
&OUTER_SCF F
EPS_SCF 1.0E-10
MAX_SCF 100
&END OUTER_SCF
&SMEAR T
METHOD FERMI_DIRAC
ELECTRONIC_TEMPERATURE 3.0000000000000000E+02
&END SMEAR
&MIXING T
METHOD BROYDEN_MIXING
ALPHA 4.0000000000000002E-01
BETA 1.5000000000000000E+00
NMIXING 5
NBUFFER 8
&END MIXING
&END SCF
&XC
FUNCTIONAL_ROUTINE NEW
DENSITY_CUTOFF 1.0e-12
GRADIENT_CUTOFF 1.0e-12
TAU_CUTOFF 1.0e-12
&XC_FUNCTIONAL
&PBE
&END PBE
&END XC_FUNCTIONAL
&XC_GRID
USE_FINER_GRID .TRUE.
&END XC_GRID
&VDW_POTENTIAL ! ... dispersion interactions
POTENTIAL_TYPE PAIR_POTENTIAL
&PAIR_POTENTIAL
TYPE DFTD3 ! computed with the DFTD3 method
REFERENCE_FUNCTIONAL PBE
! that requires the following parameters (in external file, specified here)
PARAMETER_FILE_NAME ./dftd3.dat
R_CUTOFF 15 ! cutoff raddius for the dispersion interactions
&END PAIR_POTENTIAL
&END
&END XC
&POISSON
POISSON_SOLVER PERIODIC
PERIODIC XYZ
&END POISSON
&KPOINTS
SCHEME MONKHORST-PACK 4 4 1
FULL_GRID .TRUE.
&END KPOINTS
&LS_SCF
MAX_SCF 100
&END LS_SCF
&END DFT
&SUBSYS
&CELL
ABC 12.91530535837229 12.91530535837229 35.4795
ALPHA_BETA_GAMMA 90 90 90
PERIODIC XYZ
&END CELL
&KIND Cu
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
&END KIND
&KIND C
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
&END KIND
&KIND O
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
&END KIND
&KIND N
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
&END KIND
&KIND H
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
&END KIND
&TOPOLOGY
COORD_FILE_FORMAT XYZ
COORD_FILE_NAME slab1.xyz
CONN_FILE_FORMAT off
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
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