make SPIN package examples consistent with other examples and add reference logs (d3b83885) · Commits · 郑智淋 / lammps

examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc

+3 −3

Original line number	Diff line number	Diff line
		@@ -24,7 +24,7 @@ set group all spin 1.72 0.0 0.0 1.0
		velocity all create 100 4928459 rot yes dist gaussian

		pair_style hybrid/overlay eam/alloy spin/exchange 4.0
		pair_coeff * * eam/alloy ../examples/SPIN/cobalt_fcc/Co_PurjaPun_2012.eam.alloy Co
		pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
		pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885

		neighbor 0.1 bin
		@@ -57,7 +57,7 @@ variable tmag equal c_out_mag[6]
		thermo_style custom step time f_1 v_magx v_magy v_magnorm v_emag temp etotal
		thermo 50

		compute outsp all property/atom spx spy spz sp fmx fmy fmz
		dump 100 all custom 1 dump_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
		#compute outsp all property/atom spx spy spz sp fmx fmy fmz
		#dump 100 all custom 1 dump_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]

		run 1000

examples/SPIN/cobalt_fcc/log.11May18.spin.cobalt_fcc.g++.1

0 → 100644

+142 −0

Original line number	Diff line number	Diff line
		LAMMPS (11 May 2018)
		# fcc cobalt in a 3d periodic box

		clear
		units metal
		atom_style spin

		dimension 3
		boundary p p p

		# necessary for the serial algorithm (sametag)
		atom_modify map array

		lattice fcc 3.54
		Lattice spacing in x,y,z = 3.54 3.54 3.54
		region box block 0.0 5.0 0.0 5.0 0.0 5.0
		create_box 1 box
		Created orthogonal box = (0 0 0) to (17.7 17.7 17.7)
		1 by 1 by 1 MPI processor grid
		create_atoms 1 box
		Created 500 atoms
		Time spent = 0.000651121 secs

		# setting mass, mag. moments, and interactions for fcc cobalt

		mass 1 58.93

		#set group all spin/random 31 1.72
		set group all spin 1.72 0.0 0.0 1.0
		500 settings made for spin
		velocity all create 100 4928459 rot yes dist gaussian

		pair_style hybrid/overlay eam/alloy spin/exchange 4.0
		pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
		pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885

		neighbor 0.1 bin
		neigh_modify every 10 check yes delay 20

		fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0
		fix_modify 1 energy yes

		fix 2 all langevin/spin 0.0 0.0 21

		fix 3 all nve/spin lattice yes
		timestep 0.0001

		# compute and output options

		compute out_mag all compute/spin
		compute out_pe all pe
		compute out_ke all ke
		compute out_temp all temp

		thermo_style custom f_1

		variable magx equal c_out_mag[1]
		variable magy equal c_out_mag[2]
		variable magz equal c_out_mag[3]
		variable magnorm equal c_out_mag[4]
		variable emag equal c_out_mag[5]
		variable tmag equal c_out_mag[6]

		thermo_style custom step time f_1 v_magx v_magy v_magnorm v_emag temp etotal
		thermo 50

		#compute outsp all property/atom spx spy spz sp fmx fmy fmz
		#dump 100 all custom 1 dump_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]

		run 1000
		Neighbor list info ...
		update every 10 steps, delay 20 steps, check yes
		max neighbors/atom: 2000, page size: 100000
		master list distance cutoff = 6.59954
		ghost atom cutoff = 6.59954
		binsize = 3.29977, bins = 6 6 6
		2 neighbor lists, perpetual/occasional/extra = 2 0 0
		(1) pair eam/alloy, perpetual, half/full from (2)
		attributes: half, newton on
		pair build: halffull/newton
		stencil: none
		bin: none
		(2) pair spin/exchange, perpetual
		attributes: full, newton on
		pair build: full/bin/atomonly
		stencil: full/bin/3d
		bin: standard
		Per MPI rank memory allocation (min/avg/max) = 5.218 \| 5.218 \| 5.218 Mbytes
		Step Time f_1 v_magx v_magy v_magnorm v_emag Temp TotEng
		0 0 0.049785486 0 0 1 -187.94116 100.00543 -2372.4636
		50 0.005 0.049785486 0 0 1 -187.94112 95.094679 -2372.4636
		100 0.01 0.049785486 0 0 1 -187.94071 81.578321 -2372.4636
		150 0.015 0.049785486 0 0 1 -187.93912 62.802727 -2372.4636
		200 0.02 0.049785486 0 0 1 -187.93551 43.35108 -2372.4636
		250 0.025 0.049785486 0 0 1 -187.92942 27.749821 -2372.4636
		300 0.03 0.049785486 0 0 1 -187.92118 19.149389 -2372.4636
		350 0.035 0.049785486 0 0 1 -187.91199 18.453387 -2372.4636
		400 0.04 0.049785486 0 0 1 -187.90364 24.249423 -2372.4636
		450 0.045 0.049785486 0 0 1 -187.89806 33.548008 -2372.4636
		500 0.05 0.049785486 0 0 1 -187.89668 42.973172 -2372.4636
		550 0.055 0.049785486 0 0 1 -187.9 49.902539 -2372.4636
		600 0.06 0.049785486 0 0 1 -187.90735 53.166772 -2372.4636
		650 0.065 0.049785486 0 0 1 -187.91706 53.153416 -2372.4636
		700 0.07 0.049785486 0 0 1 -187.92692 51.377187 -2372.4636
		750 0.075 0.049785486 0 0 1 -187.9348 49.725449 -2372.4636
		800 0.08 0.049785486 0 0 1 -187.93921 49.663576 -2372.4636
		850 0.085 0.049785486 0 0 1 -187.93974 51.681567 -2372.4636
		900 0.09 0.049785486 0 0 1 -187.937 55.166554 -2372.4636
		950 0.095 0.049785486 0 0 1 -187.93239 58.718232 -2372.4636
		1000 0.1 0.049785486 0 0 1 -187.92755 60.75567 -2372.4636
		Loop time of 4.1303 on 1 procs for 1000 steps with 500 atoms

		Performance: 2.092 ns/day, 11.473 hours/ns, 242.113 timesteps/s
		99.9% CPU use with 1 MPI tasks x no OpenMP threads

		MPI task timing breakdown:
		Section \| min time \| avg time \| max time \|%varavg\| %total
		---------------------------------------------------------------
		Pair \| 2.142 \| 2.142 \| 2.142 \| 0.0 \| 51.86
		Neigh \| 0.0094573 \| 0.0094573 \| 0.0094573 \| 0.0 \| 0.23
		Comm \| 0.023293 \| 0.023293 \| 0.023293 \| 0.0 \| 0.56
		Output \| 0.00031972 \| 0.00031972 \| 0.00031972 \| 0.0 \| 0.01
		Modify \| 1.9488 \| 1.9488 \| 1.9488 \| 0.0 \| 47.18
		Other \| \| 0.006488 \| \| \| 0.16

		Nlocal: 500 ave 500 max 500 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Nghost: 1956 ave 1956 max 1956 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Neighs: 24065 ave 24065 max 24065 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		FullNghs: 48130 ave 48130 max 48130 min
		Histogram: 1 0 0 0 0 0 0 0 0 0

		Total # of neighbors = 48130
		Ave neighs/atom = 96.26
		Neighbor list builds = 6
		Dangerous builds = 0

		Please see the log.cite file for references relevant to this simulation

		Total wall time: 0:00:04

examples/SPIN/cobalt_fcc/log.11May18.spin.cobalt_fcc.g++.4

0 → 100644

+142 −0

Original line number	Diff line number	Diff line
		LAMMPS (11 May 2018)
		# fcc cobalt in a 3d periodic box

		clear
		units metal
		atom_style spin

		dimension 3
		boundary p p p

		# necessary for the serial algorithm (sametag)
		atom_modify map array

		lattice fcc 3.54
		Lattice spacing in x,y,z = 3.54 3.54 3.54
		region box block 0.0 5.0 0.0 5.0 0.0 5.0
		create_box 1 box
		Created orthogonal box = (0 0 0) to (17.7 17.7 17.7)
		1 by 2 by 2 MPI processor grid
		create_atoms 1 box
		Created 500 atoms
		Time spent = 0.000240088 secs

		# setting mass, mag. moments, and interactions for fcc cobalt

		mass 1 58.93

		#set group all spin/random 31 1.72
		set group all spin 1.72 0.0 0.0 1.0
		500 settings made for spin
		velocity all create 100 4928459 rot yes dist gaussian

		pair_style hybrid/overlay eam/alloy spin/exchange 4.0
		pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
		pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885

		neighbor 0.1 bin
		neigh_modify every 10 check yes delay 20

		fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0
		fix_modify 1 energy yes

		fix 2 all langevin/spin 0.0 0.0 21

		fix 3 all nve/spin lattice yes
		timestep 0.0001

		# compute and output options

		compute out_mag all compute/spin
		compute out_pe all pe
		compute out_ke all ke
		compute out_temp all temp

		thermo_style custom f_1

		variable magx equal c_out_mag[1]
		variable magy equal c_out_mag[2]
		variable magz equal c_out_mag[3]
		variable magnorm equal c_out_mag[4]
		variable emag equal c_out_mag[5]
		variable tmag equal c_out_mag[6]

		thermo_style custom step time f_1 v_magx v_magy v_magnorm v_emag temp etotal
		thermo 50

		#compute outsp all property/atom spx spy spz sp fmx fmy fmz
		#dump 100 all custom 1 dump_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]

		run 1000
		Neighbor list info ...
		update every 10 steps, delay 20 steps, check yes
		max neighbors/atom: 2000, page size: 100000
		master list distance cutoff = 6.59954
		ghost atom cutoff = 6.59954
		binsize = 3.29977, bins = 6 6 6
		2 neighbor lists, perpetual/occasional/extra = 2 0 0
		(1) pair eam/alloy, perpetual, half/full from (2)
		attributes: half, newton on
		pair build: halffull/newton
		stencil: none
		bin: none
		(2) pair spin/exchange, perpetual
		attributes: full, newton on
		pair build: full/bin/atomonly
		stencil: full/bin/3d
		bin: standard
		Per MPI rank memory allocation (min/avg/max) = 5.163 \| 5.163 \| 5.163 Mbytes
		Step Time f_1 v_magx v_magy v_magnorm v_emag Temp TotEng
		0 0 0.049785486 0 0 1 -187.94116 100.00543 -2372.4636
		50 0.005 0.049785486 0 0 1 -187.94101 95.174807 -2372.4636
		100 0.01 0.049785486 0 0 1 -187.94029 81.854304 -2372.4636
		150 0.015 0.049785486 0 0 1 -187.93834 63.270938 -2372.4636
		200 0.02 0.049785486 0 0 1 -187.93446 43.867262 -2372.4636
		250 0.025 0.049785486 0 0 1 -187.92831 28.075261 -2372.4636
		300 0.03 0.049785486 0 0 1 -187.92031 19.046222 -2372.4636
		350 0.035 0.049785486 0 0 1 -187.91161 17.79071 -2372.4636
		400 0.04 0.049785486 0 0 1 -187.9039 23.079994 -2372.4636
		450 0.045 0.049785486 0 0 1 -187.89895 32.127316 -2372.4636
		500 0.05 0.049785486 0 0 1 -187.89801 41.709644 -2372.4636
		550 0.055 0.049785486 0 0 1 -187.90146 49.246292 -2372.4636
		600 0.06 0.049785486 0 0 1 -187.90859 53.465535 -2372.4636
		650 0.065 0.049785486 0 0 1 -187.91778 54.522857 -2372.4636
		700 0.07 0.049785486 0 0 1 -187.9269 53.635521 -2372.4636
		750 0.075 0.049785486 0 0 1 -187.93396 52.419678 -2372.4636
		800 0.08 0.049785486 0 0 1 -187.9376 52.176558 -2372.4636
		850 0.085 0.049785486 0 0 1 -187.93744 53.380592 -2372.4636
		900 0.09 0.049785486 0 0 1 -187.93412 55.551378 -2372.4636
		950 0.095 0.049785486 0 0 1 -187.92902 57.540047 -2372.4636
		1000 0.1 0.049785486 0 0 1 -187.92378 58.088674 -2372.4636
		Loop time of 1.71411 on 4 procs for 1000 steps with 500 atoms

		Performance: 5.041 ns/day, 4.761 hours/ns, 583.392 timesteps/s
		97.7% CPU use with 4 MPI tasks x no OpenMP threads

		MPI task timing breakdown:
		Section \| min time \| avg time \| max time \|%varavg\| %total
		---------------------------------------------------------------
		Pair \| 0.54717 \| 0.57392 \| 0.58784 \| 2.1 \| 33.48
		Neigh \| 0.0023484 \| 0.0025793 \| 0.0026793 \| 0.3 \| 0.15
		Comm \| 0.058548 \| 0.073335 \| 0.10006 \| 5.9 \| 4.28
		Output \| 0.00042272 \| 0.00079203 \| 0.0018559 \| 0.0 \| 0.05
		Modify \| 1.0577 \| 1.0611 \| 1.0625 \| 0.2 \| 61.90
		Other \| \| 0.00239 \| \| \| 0.14

		Nlocal: 125 ave 133 max 116 min
		Histogram: 1 0 0 0 0 2 0 0 0 1
		Nghost: 1099 ave 1108 max 1091 min
		Histogram: 1 0 0 0 2 0 0 0 0 1
		Neighs: 6032.5 ave 6417 max 5489 min
		Histogram: 1 0 0 0 0 0 1 1 0 1
		FullNghs: 12065 ave 13062 max 10970 min
		Histogram: 1 0 0 0 0 2 0 0 0 1

		Total # of neighbors = 48260
		Ave neighs/atom = 96.52
		Neighbor list builds = 6
		Dangerous builds = 0

		Please see the log.cite file for references relevant to this simulation

		Total wall time: 0:00:01

examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp

+1 −1

Original line number	Diff line number	Diff line
		@@ -25,7 +25,7 @@ velocity all create 100 4928459 rot yes dist gaussian

		#pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0
		pair_style hybrid/overlay eam/alloy spin/exchange 4.0
		pair_coeff * * eam/alloy ../examples/SPIN/cobalt_hcp/Co_PurjaPun_2012.eam.alloy Co
		pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
		pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567
		#pair_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652

examples/SPIN/cobalt_hcp/log.11May18.spin.cobalt_hcp.g++.1

0 → 100644

+318 −0

File added.

Preview size limit exceeded, changes collapsed.

Admin message