(840bc6dc) · Commits · 郑智淋 / lammps

examples/comb/in.comb.Cu

+1 −1

Original line number	Diff line number	Diff line
		@@ -17,7 +17,7 @@ pair_coeff * * ffield.comb Cu
		neighbor 0.5 bin
		neigh_modify every 1 delay 1 check yes

		dump 1 all custom 10 tmp.dump id type xs ys zs q vx vy vz fx fy fz
		#dump 1 all custom 10 tmp.dump id type xs ys zs q vx vy vz fx fy fz
		#dump_modify 1 append yes element Cu

		fix 1 all nve

+3 −3

Original line number	Diff line number	Diff line
		@@ -31,8 +31,8 @@ thermo 1
		fix 1 all nve
		fix 2 all qeq/comb 1 0.0001

		dump 1 all cfg 1 *.cfg id type xs ys zs q f_2 vx vy vz fx fy fz
		dump_modify 1 element Cu O
		#dump 1 all cfg 1 *.cfg id type xs ys zs q f_2 vx vy vz fx fy fz
		#dump_modify 1 element Cu O

		run 2

		@@ -47,7 +47,7 @@ run 1

		unfix 1
		unfix 2
		undump 1
		#undump 1

		### copy lines after this to any input script for elastic calculations ###
		## Elastic constants calculations: strain box, measure box stress

+2 −2

Original line number	Diff line number	Diff line
		@@ -24,8 +24,8 @@ neigh_modify every 10 delay 10 check yes

		timestep 0.00020

		dump 1 all cfg 10 *.cfg id type xs ys zs q vx vy vz fx fy fz
		dump_modify 1 element Hf O
		#dump 1 all cfg 10 *.cfg id type xs ys zs q vx vy vz fx fy fz
		#dump_modify 1 element Hf O
		thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz c_q1 c_q2
		thermo_modify norm yes

+2 −2

Original line number	Diff line number	Diff line
		@@ -17,8 +17,8 @@ pair_coeff * * ffield.comb Si
		neighbor 0.5 bin
		neigh_modify every 1 delay 1 check yes

		dump 1 all cfg 10 *.cfg id type xs ys zs q vx vy vz fx fy fz
		dump_modify 1 append yes element Si
		#dump 1 all cfg 10 *.cfg id type xs ys zs q vx vy vz fx fy fz
		#dump_modify 1 append yes element Si

		fix 1 all nve
		timestep 0.00020