templ_production_bulk.inp 1.43 KB
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@SET TEMP _MYTEMP_
&GLOBAL                        
   PRINT_LEVEL SILENT
   PROJECT production_bulk_${TEMP}
   RUN_TYPE MD            
&END GLOBAL

&EXT_RESTART
  RESTART_FILE_NAME thermalization_bulk_${TEMP}-1.restart 
&END

&MOTION			       
 &MD
  &PRINT
   &ENERGY SILENT
    &EACH
      MD 10
    &END
   &END
  &END
  ENSEMBLE NVE
  STEPS 10000
  TIMESTEP 0.5             !fs
 &END MD
 
 &PRINT

 &RESTART
    &EACH
        MD 0
    &END                 
  &END 
  &RESTART_HISTORY OFF
  &END
    &TRAJECTORY on
       FORMAT xyz		       
       &EACH		       
         MD 100		       
       &END EACH
    &END TRAJECTORY
 &END PRINT
&END MOTION


&FORCE_EVAL
 METHOD Fist
 STRESS_TENSOR ANALYTICAL
 &MM
    &FORCEFIELD    
      &CHARGE
        ATOM Ar
        CHARGE 0.0
      &END
      &NONBONDED   
        &LENNARD-JONES
          atoms Ar Ar
          EPSILON 119.8
          SIGMA 3.405
          RCUT 8.4
        &END LENNARD-JONES
      &END NONBONDED
    &END FORCEFIELD
  &POISSON
   PERIODIC NONE
   &EWALD
    EWALD_TYPE none
   &END EWALD
  &END POISSON
  &PRINT
   &FF_INFO OFF
    SPLINE_DATA
    SPLINE_INFO
   &END FF_INFO
  &END PRINT
 &END MM
 &PRINT
  &FORCES off
  &END FORCES
  &GRID_INFORMATION
  &END GRID_INFORMATION
 &END PRINT
 &SUBSYS
  &CELL
   ABC 31.614 31.614 31.614
 &END CELL
  &TOPOLOGY
      COORD_FILE_NAME crystal_6x6.xyz
      COORDINATE xyz
      &CENTER_COORDINATES
      &END
  &END
 &END SUBSYS
&END FORCE_EVAL