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
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+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
+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
+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
+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
+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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