BAND problem
Matteo
cpn... at gmail.com
Sun Jun 28 10:06:03 UTC 2015
Hi CP2K develpers,
I'm running some IT-NEB caluclation, and there were no problem with 16
replica, but using 32 replica come out a strange problem, only for the
replica 23 the .out file of SCF iteration is empty, but there isn't an
errror message, the porgram stay still until the wall time without make any
step. The xyz file is ok and the replica23 is called in the input file,
it is also recogized in the recap file, but no SCF optimization is
performed.
For the other 31 replica the SCF iteration convrege quickly like the 16
replica calculation.
How can I fix it?
Best,
Matteo
&GLOBAL
PROJECT GP_Cluster_BAND
RUN_TYPE BAND
PRINT_LEVEL LOW
WALLTIME 42500
&END GLOBAL
&FORCE_EVAL
METHOD QS
@INCLUDE ./force_eval_qm.inc
&SUBSYS
&CELL
ABC [angstrom] 26.000 26.000 26.000
PERIODIC NONE
&END CELL
&TOPOLOGY
COORD_FILE_NAME ./New/replica0.xyz
COORDINATE XYZ
&CENTER_COORDINATES
&END
&END TOPOLOGY
&KIND O
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q6
&END KIND
&KIND C
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q4
&END KIND
&KIND N
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q5
&END KIND
&KIND H
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q1
&END KIND
&KIND Cl
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q7
&END KIND
&COLVAR
&DISTANCE_FUNCTION
ATOMS 10 7 223 7
COEFFICIENT -1.0
PBC FALSE
&END
&PRINT
&PROGRAM_RUN_INFO
&END
&END PRINT
&END COLVAR
&END SUBSYS
&END COLVAR
&END SUBSYS
&MOTION
&BAND
NPROC_REP 16
BAND_TYPE IT-NEB
NUMBER_OF_REPLICA 32
&OPTIMIZE_BAND
&DIIS
MAX_STEPS 300
MAX_SD_STEPS 7
N_DIIS 7
NO_LS .TRUE.
&END
&END
&REPLICA
COORD_FILE_NAME ./New/replica0.xyz
&END
&REPLICA
COORD_FILE_NAME ./New/replica1.xyz
&END
&REPLICA
COORD_FILE_NAME ./New/replica2.xyz
&END
&REPLICA
COORD_FILE_NAME ./New/replica3.xyz
&END
&REPLICA
COORD_FILE_NAME ./New/replica4.xyz
&END
&REPLICA
COORD_FILE_NAME ./New/replica5.xyz
&END
&REPLICA
COORD_FILE_NAME ./New/replica6.xyz
&END
&REPLICA
COORD_FILE_NAME ./New/replica7.xyz
&END
&REPLICA
COORD_FILE_NAME ./New/replica8.xyz
&END
&REPLICA
COORD_FILE_NAME ./New/replica9.xyz
&END
&REPLICA
COORD_FILE_NAME ./New/replica10.xyz
&END
&REPLICA
COORD_FILE_NAME ./New/replica11.xyz
&END
&REPLICA
COORD_FILE_NAME ./New/replica12.xyz
&END
&REPLICA
COORD_FILE_NAME ./New/replica13.xyz
&END
&REPLICA
COORD_FILE_NAME ./New/replica14.xyz
&END
&REPLICA
COORD_FILE_NAME ./New/replica15.xyz
&END
&REPLICA
COORD_FILE_NAME ./New/replica16.xyz
&END
&REPLICA
COORD_FILE_NAME ./New/replica17.xyz
&END
&REPLICA
COORD_FILE_NAME ./New/replica18.xyz
&END
&REPLICA
COORD_FILE_NAME ./New/replica19.xyz
&END
&REPLICA
COORD_FILE_NAME ./New/replica20.xyz
&END
&REPLICA
COORD_FILE_NAME ./New/replica21.xyz
&END
&REPLICA
COORD_FILE_NAME ./New/replica22.xyz
&END
&REPLICA
COORD_FILE_NAME ./New/replica23.xyz
&END
&REPLICA
COORD_FILE_NAME ./New/replica24.xyz
&END
&REPLICA
COORD_FILE_NAME ./New/replica25.xyz
&END
&REPLICA
COORD_FILE_NAME ./New/replica26.xyz
&END
&REPLICA
COORD_FILE_NAME ./New/replica27.xyz
&END
&REPLICA
COORD_FILE_NAME ./New/replica28.xyz
&END
&REPLICA
COORD_FILE_NAME ./New/replica29.xyz
&END
&REPLICA
COORD_FILE_NAME ./New/replica30.xyz
&END
&REPLICA
COORD_FILE_NAME ./New/replica31.xyz
&END
&PROGRAM_RUN_INFO
&END
&CONVERGENCE_INFO
&END
&END BAND
&CONSTRAINT
&FIXED_ATOMS
@INCLUDE ./Constraint.inc
&END FIXED_ATOMS
&END CONSTRAINT
&PRINT
&STRUCTURE_DATA
DISTANCE 10 7
DISTANCE 223 7
FILENAME ./DISTANCE.dat
COMMON_ITERATION_LEVELS 3
&END STRUCTURE_DATA
&RESTART ON
&EACH
BAND 1
&END
ADD_LAST NUMERIC
BACKUP_COPIES 2
&END
&END PRINT
&END MOTION
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