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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