add multi-replica example for gREM (5f94b318) · Commits · 郑智淋 / lammps

examples/USER/misc/grem/lj-6rep/400/in.gREM

0 → 100644

+22 −0

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 400 -.01 -30000 fxnvt
		thermo_modify press fxgREM_press
		run 10000

		write_data final_restart_file

0 → 100644

+1022 −0

File added.

Preview size limit exceeded, changes collapsed.

0 → 100644

+22 −0

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 → 100644

+1022 −0

File added.

Preview size limit exceeded, changes collapsed.

0 → 100644

+22 −0

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