optimize input problem

sbart sba... at gmail.com
Thu Mar 1 17:43:48 UTC 2012


Hi guys,

I am having troubles with the OPTIMIZE_INPUT job in cp2k (v2.2.425) I
have modified the input files from the tests directory to suit my
system. I have the following files in the job direcotry:

system-forcematch.inp  - which reads:
&GLOBAL
  PROJECT system-forcematch
  PRINT_LEVEL HIGH
  RUN_TYPE NONE
&END GLOBAL
&OPTIMIZE_INPUT
  METHOD FORCE_MATCHING
  ACCURACY 0.002
  STEP_SIZE 0.5
  MAX_FUN 100
  &FORCE_MATCHING
    OPTIMIZE_FILE_NAME system-mm.inp
    REF_TRAJ_FILE_NAME system-pos-1.xyz
    REF_FORCE_FILE_NAME system-frc-1.xyz
  &END FORCE_MATCHING
  &VARIABLE
    LABEL K1
    VALUE 0.1
  &END VARIABLE
  &VARIABLE
    LABEL K2
    VALUE 1.0
  &END VARIABLE
  &VARIABLE
    LABEL R0
    VALUE 2.5
  &END VARIABLE
&END OPTIMIZE_INPUT

system-mm.inp (which is supposed to be optimized) - with this section:
&FORCE_EVAL
  METHOD FIST
  &MM
    &FORCEFIELD
      IGNORE_MISSING_CRITICAL_PARAMS T
      &BOND
        ATOMS Ag Ag
        KIND MORSE
        K ${K1} ${K2}
        R0 ${R0}
      &END BOND
    &END FORCEFIELD
    &POISSON
      &EWALD
        GMAX 25 25 25
      &END EWALD
    &END POISSON
  &END MM
  &SUBSYS
    &CELL
      ABC 10.0 10.0 20.0
      ALPHA_BETA_GAMMA  90.0 90.0 90.0
      PERIODIC XYZ
    &END
    &COORD
......
    &END COORD
  &END SUBSYS
&END

system-frc-1.xyz - with forces from MD run
system-pos-1.xyz - with trajectory.

The job crashes right after printing out the conversion factors with
the error message that I cannot trace:

*************************************************************************
 *** 17:49:33 ERRORL2 in force_env_types:force_env_retain processor 0
***
 *** err=-300 condition FAILED at line 207
***
 
*************************************************************************


 ===== Routine Calling Stack =====

            1 CP2K
 CP2K| condition FAILED at line 207
 CP2K| Abnormal program termination, stopped by process number 0

Since this is my fisrt contact with cp2k I guess that I am doing
something obviously stupid - I would really appreciate any hint or
suggestion.

Cheers,
Bartek


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