Problem during vibrational analysis
Natalie Schieber
natalie.... at colorado.edu
Wed Aug 30 20:50:20 UTC 2017
Hello all,
I am attempting to do a vibrational analysis calculation on a benzene
crystal. When I run the vibrational analysis calculation I receive the
error:
Trying to move RESTART to RESTART.bak-1.
rename returned status: -1
Problem moving file
after the section of the output file
REPLICA| layout of the replica grid, number of groups
456
REPLICA| layout of the replica grid, size of each group
1
REPLICA| MPI process to grid (group,rank) correspondence:
( 0 : 0, 0) ( 1 : 1, 0) ( 2 : 2, 0) ( 3 : 3,
0)
( 4 : 4, 0) ( 5 : 5, 0) ( 6 : 6, 0) ( 7 : 7,
0)
etc. etc.
Here is my input file:
&GLOBAL
PRINT_LEVEL LOW
# PROJECT_NAME Mutant
PROJECT_NAME BNZ_NMA_p3
PROGRAM_NAME CP2K
RUN_TYPE VIBRATIONAL_ANALYSIS
#WALLTIME 252000
&END GLOBAL
&VIBRATIONAL_ANALYSIS
FULLY_PERIODIC T
&END VIBRATIONAL_ANALYSIS
&FORCE_EVAL
STRESS_TENSOR NUMERICAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME ./GTH_BASIS_SETS
POTENTIAL_FILE_NAME ./POTENTIAL_DCACP_BLYP
CHARGE 0
LSD F
&SCF
MAX_SCF 50
EPS_SCF 1.0E-8
SCF_GUESS ATOMIC
&OUTER_SCF
EPS_SCF 1.0E-8
MAX_SCF 10
&END OUTER_SCF
&OT
PRECONDITIONER FULL_ALL
MINIMIZER CG
N_DIIS 7
&END OT
&PRINT
&RESTART
ADD_LAST NUMERIC
&EACH
MD 1
&END EACH
FILENAME =RESTART
&END RESTART
&RESTART_HISTORY OFF
&END RESTART_HISTORY
&END PRINT
&END SCF
&QS
EPS_DEFAULT 1.0E-10
EXTRAPOLATION ASPC
EXTRAPOLATION_ORDER 2
&END QS
&MGRID
CUTOFF 280
COMMENSURATE
&END MGRID
&POISSON
POISSON_SOLVER PERIODIC
PERIODIC XYZ
&END POISSON
&XC
&VDW_POTENTIAL
POTENTIAL_TYPE PAIR_POTENTIAL
&PAIR_POTENTIAL
TYPE DFTD3
REFERENCE_FUNCTIONAL PBE
PARAMETER_FILE_NAME ./dftd3.dat
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&XC_GRID
XC_SMOOTH_RHO NN10
XC_DERIV NN10_SMOOTH
&END XC_GRID
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 4.851 11.085 8.281 #p3
ANGLES 89.54 97.82 92.0
#ABC 9.362 7.264 6.6 #p1
#ABC 5.590 11.227 7.386 #p3
PERIODIC XYZ
&END CELL
&TOPOLOGY
COORD_FILE_NAME ./benzene_p3_4.pdb
COORD_FILE_FORMAT PDB
MOL_CHECK T
&END TOPOLOGY
@INCLUDE ./KIND_BASIS_POTENTIAL.inc
&END SUBSYS
&END FORCE_EVAL
&EXT_RESTART
RESTART_FILE_NAME geoopt.restart
RESTART_DEFAULT T
RESTART_POS T
RESTART_QMMM F
RESTART_CELL T
RESTART_VEL F
RESTART_CONSTRAINT F
RESTART_METADYNAMICS F
&END EXT_RESTART
IS anyone familiar with this error or see a problem with the input file?
Thank you for your help!
Best,
Natalie
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