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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