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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