MD doesn't run
Nikita
vakul... at gmail.com
Tue Aug 23 09:43:46 UTC 2011
Dear CP2K users and developers,
I'm trying to do some MD calculations but all my attempts have
finished with the following error:
****************
WARNING| Particles: 72 36 at distance [au]: 3.08384421
less than: 4.43366249; increase EMAX_SPLINE.
*
*** ERROR in build_neighbor_lists ***
*
*** GEOMETRY wrong or EMAX_SPLINE too small! ***
****************
I've checked my pdb and it seems to be ok. Particles that were pointed
out by the program are at the opposite sides of the unit cell. After
replication this unit cell the distance between these two atoms is
also ok. This geometry was taken from the dft calculation that had
ended up normally. Could anybody tell me what's wrong? Input is below.
Thank you in advance,
Nikita
&FORCE_EVAL
METHOD FIST
&MM
&FORCEFIELD
PARMTYPE CHM
PARM_FILE_NAME ./par_silicates.inp
IGNORE_MISSING_CRITICAL_PARAMS .true.
&END FORCEFIELD
&POISSON
&EWALD
EWALD_TYPE SPME
# ALPHA .44
GMAX 60 60 60
&END EWALD
&END POISSON
&END MM
&SUBSYS
&CELL
A 19.65120000 0.00000000 0.00000000
B 0.00000000 17.04684000 0.00000000
C 0.00000000 0.00000000 30.00000000
ALPHA_BETA_GAMMA 90.0 90.0 90.0
PERIODIC XY
&END CELL
&TOPOLOGY
CONN_FILE_NAME ./surf1.psf
CONNECTIVITY UPSF
COORD_FILE_NAME ./surf1.pdb
COORDINATE PDB
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PRINT_LEVEL medium
PROJECT surf_MD
RUN_TYPE MD
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVT
TEMPERATURE 573.15
STEPS 20000
TIMESTEP 0.5
&THERMOSTAT
&NOSE
# LENGTH 3
# YOSHIDA 3
# TIMECON 100.0
# MTS 2
&END NOSE
&END
&END MD
&END MOTION
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