Commit 683f514f authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

simplify multi-replica run by passing per-replica parameters as variables on the command line

parent f6179939

examples/USER/misc/grem/lj-6rep/405/in.gREM

deleted100644 → 0
+0 −22
Original line number Diff line number Diff line 
# LJ particles

variable        T0 equal 300.0

variable        press equal 0.0



units           real

atom_style      full

pair_style      lj/cut 5.0



read_data       "restart_file"



thermo          10

thermo_style    custom step temp pe etotal press vol



velocity        all create ${T0} 12427

timestep        1.0



fix             fxnvt all npt temp ${T0} ${T0} 1000.0 iso ${press} ${press} 10000.0 

fix             fxgREM all grem 405 -.01 -30000 fxnvt

thermo_modify   press fxgREM_press

run             10000



write_data      final_restart_file

examples/USER/misc/grem/lj-6rep/410/in.gREM

deleted100644 → 0
+0 −22
Original line number Diff line number Diff line 
# LJ particles

variable        T0 equal 300.0

variable        press equal 0.0



units           real

atom_style      full

pair_style      lj/cut 5.0



read_data       "restart_file"



thermo          10

thermo_style    custom step temp pe etotal press vol



velocity        all create ${T0} 12427

timestep        1.0



fix             fxnvt all npt temp ${T0} ${T0} 1000.0 iso ${press} ${press} 10000.0 

fix             fxgREM all grem 410 -.01 -30000 fxnvt

thermo_modify   press fxgREM_press

run             10000



write_data      final_restart_file

examples/USER/misc/grem/lj-6rep/415/in.gREM

deleted100644 → 0
+0 −22
Original line number Diff line number Diff line 
# LJ particles

variable        T0 equal 300.0

variable        press equal 0.0



units           real

atom_style      full

pair_style      lj/cut 5.0



read_data       "restart_file"



thermo          10

thermo_style    custom step temp pe etotal press vol



velocity        all create ${T0} 12427

timestep        1.0



fix             fxnvt all npt temp ${T0} ${T0} 1000.0 iso ${press} ${press} 10000.0 

fix             fxgREM all grem 415 -.01 -30000 fxnvt

thermo_modify   press fxgREM_press

run             10000



write_data      final_restart_file

examples/USER/misc/grem/lj-6rep/420/in.gREM

deleted100644 → 0
+0 −22
Original line number Diff line number Diff line 
# LJ particles

variable        T0 equal 300.0

variable        press equal 0.0



units           real

atom_style      full

pair_style      lj/cut 5.0



read_data       "restart_file"



thermo          10

thermo_style    custom step temp pe etotal press vol



velocity        all create ${T0} 12427

timestep        1.0



fix             fxnvt all npt temp ${T0} ${T0} 1000.0 iso ${press} ${press} 10000.0 

fix             fxgREM all grem 420 -.01 -30000 fxnvt

thermo_modify   press fxgREM_press

run             10000



write_data      final_restart_file

examples/USER/misc/grem/lj-6rep/425/in.gREM

deleted100644 → 0
+0 −22
Original line number Diff line number Diff line 
# LJ particles

variable        T0 equal 300.0

variable        press equal 0.0



units           real

atom_style      full

pair_style      lj/cut 5.0



read_data       "restart_file"



thermo          10

thermo_style    custom step temp pe etotal press vol



velocity        all create ${T0} 12427

timestep        1.0



fix             fxnvt all npt temp ${T0} ${T0} 1000.0 iso ${press} ${press} 10000.0 

fix             fxgREM all grem 425 -.01 -30000 fxnvt

thermo_modify   press fxgREM_press

run             10000



write_data      final_restart_file

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