suffix intel processors * * * part 1 2 multiple # ----------------- Init Section ----------------- include "polysystemNEW.in.init" # ----------------- Atom Definition Section ----------------- read_data "polysystemNEW.data" # ----------------- Settings Section ----------------- include "polysystemNEW.in.settings" # ----------------- Charges Section ----------------- include "polysystemNEW.in.charges" # ----------------- Run Section ----------------- kspace_modify order 7 run_style verlet/split #----minimize------------------- minimize 1.0e-5 1.0e-7 1000 10000 #-------Equilibrate------------- timestep 1 fix fxnvt all nvt temp 555.0 555.0 $(100.0*dt) #iso 1 1 $(1000.0*dt) thermo 1000 thermo_style custom step time atoms temp press enthalpy vol density dump dadump1 all xyz 1000 AAPoly21dump.*.xyz dump dadump2 all dcd 1000 AAPoly21dump.dcd run 100000 write_data data.restarterAAPoly21_1 #-----Run npt------------ unfix fxnvt fix fxnpt all npt temp 555.0 555.0 $(100.0*dt) iso 1 1 $(1000.0*dt) run 100000 write_data data.restarterAAPoly21_2 run 100000 write_data data.restarterAAPoly21_3 run 100000 write_data data.restarterAAPoly21_4