templ_thermalization.inp 1.49 KB
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@SET SIZE _MYSIZE_
&GLOBAL                        
   PRINT_LEVEL SILENT
   PROJECT thermalization_${SIZE}
   RUN_TYPE MD            
&END GLOBAL



&MOTION			       
 &MD
   ENSEMBLE NVT
   STEPS 100000
   TIMESTEP 0.5             !fs
   TEMPERATURE 20.0       ! K
   &PRINT
       &ENERGY SILENT
          &EACH
             MD 10
          &END
       &END
    &END
 
    &THERMOSTAT
      TYPE CSVR
      &CSVR
        TIMECON 5000   
      &END
    &END THERMOSTAT
  &END MD
 
 &PRINT
  &RESTART
    &EACH
        MD 0
    &END
  &END
  &RESTART_HISTORY OFF
  &END
  &TRAJECTORY on
   FORMAT xyz		       
   &EACH		       
    MD 1000		       
   &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 150 150 150
   PERIODIC NONE
  &END CELL
  &TOPOLOGY
      COORD_FILE_NAME ${SIZE}atoms.xyz
      COORDINATE xyz
      &CENTER_COORDINATES
      &END
  &END
 &END SUBSYS
&END FORCE_EVAL