update logfiles for SPIN package with cubic anisotropy (2c515113) · Commits · 郑智淋 / lammps

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

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

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examples/SPIN/iron/log.30Apr19.spin.iron.g++.1

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examples/SPIN/iron/log.30Apr19.spin.iron.g++.4

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examples/SPIN/iron/log.30Apr19.spin.iron_cubic.g++.1

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Original line number	Diff line number	Diff line
		LAMMPS (30 Apr 2019)
		using 1 OpenMP thread(s) per MPI task
		# bcc iron in a 3d periodic box

		clear
		using 1 OpenMP thread(s) per MPI task
		units metal
		atom_style spin

		dimension 3
		boundary p p p

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

		lattice bcc 2.8665
		Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
		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 (14.3325 14.3325 14.3325)
		1 by 1 by 1 MPI processor grid
		create_atoms 1 box
		Created 250 atoms
		create_atoms CPU = 0.0527296 secs

		# setting mass, mag. moments, and interactions for bcc iron

		mass 1 55.845
		set group all spin 2.2 -1.0 0.0 0.0
		250 settings made for spin
		velocity all create 100 4928459 rot yes dist gaussian

		pair_style hybrid/overlay eam/alloy spin/exchange 3.5
		pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe
		pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841
		neighbor 0.1 bin
		neigh_modify every 10 check yes delay 20

		fix 1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 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 spin
		compute out_pe all pe
		compute out_ke all ke
		compute out_temp all temp

		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 v_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal
		thermo 50

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

		run 2000
		Neighbor list info ...
		update every 10 steps, delay 20 steps, check yes
		max neighbors/atom: 2000, page size: 100000
		master list distance cutoff = 5.77337
		ghost atom cutoff = 5.77337
		binsize = 2.88668, bins = 5 5 5
		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) = 7.319 \| 7.319 \| 7.319 Mbytes
		Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng
		0 0 -1 0 0 1 0 -55.58269 -1125.5827 -1122.364
		50 0.005 -1 0 0 1 0 -55.581417 -1125.4672 -1122.364
		100 0.01 -1 0 0 1 0 -55.577759 -1125.1389 -1122.364
		150 0.015 -1 0 0 1 0 -55.57219 -1124.6538 -1122.364
		200 0.02 -1 0 0 1 0 -55.565438 -1124.099 -1122.364
		250 0.025 -1 0 0 1 0 -55.558379 -1123.5779 -1122.364
		300 0.03 -1 0 0 1 0 -55.551886 -1123.1862 -1122.364
		350 0.035 -1 0 0 1 0 -55.546675 -1122.9858 -1122.364
		400 0.04 -1 0 0 1 0 -55.543187 -1122.9869 -1122.364
		450 0.045 -1 0 0 1 0 -55.54154 -1123.1498 -1122.364
		500 0.05 -1 0 0 1 0 -55.541574 -1123.4037 -1122.364
		550 0.055 -1 0 0 1 0 -55.542941 -1123.672 -1122.364
		600 0.06 -1 0 0 1 0 -55.545209 -1123.8931 -1122.364
		650 0.065 -1 0 0 1 0 -55.547951 -1124.0315 -1122.364
		700 0.07 -1 0 0 1 0 -55.550801 -1124.0798 -1122.364
		750 0.075 -1 0 0 1 0 -55.553483 -1124.0546 -1122.364
		800 0.08 -1 0 0 1 0 -55.555816 -1123.9877 -1122.364
		850 0.085 -1 0 0 1 0 -55.557706 -1123.916 -1122.364
		900 0.09 -1 0 0 1 0 -55.55913 -1123.8714 -1122.364
		950 0.095 -1 0 0 1 0 -55.560111 -1123.8726 -1122.364
		1000 0.1 -1 0 0 1 0 -55.560705 -1123.9215 -1122.364
		1050 0.105 -1 0 0 1 0 -55.560979 -1124.0049 -1122.364
		1100 0.11 -1 0 0 1 0 -55.561005 -1124.0998 -1122.364
		1150 0.115 -1 0 0 1 0 -55.560847 -1124.1802 -1122.364
		1200 0.12 -1 0 0 1 0 -55.560562 -1124.2247 -1122.364
		1250 0.125 -1 0 0 1 0 -55.560199 -1124.2224 -1122.364
		1300 0.13 -1 0 0 1 0 -55.559804 -1124.1752 -1122.364
		1350 0.135 -1 0 0 1 0 -55.559416 -1124.0977 -1122.364
		1400 0.14 -1 0 0 1 0 -55.559073 -1124.0124 -1122.364
		1450 0.145 -1 0 0 1 0 -55.558803 -1123.9437 -1122.364
		1500 0.15 -1 0 0 1 0 -55.558617 -1123.9107 -1122.364
		1550 0.155 -1 0 0 1 0 -55.558503 -1123.9224 -1122.364
		1600 0.16 -1 0 0 1 0 -55.558425 -1123.9749 -1122.364
		1650 0.165 -1 0 0 1 0 -55.558323 -1124.0529 -1122.364
		1700 0.17 -1 0 0 1 0 -55.558122 -1124.1331 -1122.364
		1750 0.175 -1 0 0 1 0 -55.557751 -1124.1899 -1122.364
		1800 0.18 -1 0 0 1 0 -55.557157 -1124.2023 -1122.364
		1850 0.185 -1 0 0 1 0 -55.556326 -1124.1592 -1122.364
		1900 0.19 -1 0 0 1 0 -55.555301 -1124.0633 -1122.364
		1950 0.195 -1 0 0 1 0 -55.554178 -1123.9313 -1122.364
		2000 0.2 -1 0 0 1 0 -55.553099 -1123.7904 -1122.364
		Loop time of 254.052 on 1 procs for 2000 steps with 250 atoms

		Performance: 0.068 ns/day, 352.850 hours/ns, 7.872 timesteps/s
		99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

		MPI task timing breakdown:
		Section \| min time \| avg time \| max time \|%varavg\| %total
		---------------------------------------------------------------
		Pair \| 60.584 \| 60.584 \| 60.584 \| 0.0 \| 23.85
		Neigh \| 0.34793 \| 0.34793 \| 0.34793 \| 0.0 \| 0.14
		Comm \| 1.9994 \| 1.9994 \| 1.9994 \| 0.0 \| 0.79
		Output \| 126.24 \| 126.24 \| 126.24 \| 0.0 \| 49.69
		Modify \| 64.475 \| 64.475 \| 64.475 \| 0.0 \| 25.38
		Other \| \| 0.4024 \| \| \| 0.16

		Nlocal: 250 ave 250 max 250 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Nghost: 1419 ave 1419 max 1419 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Neighs: 7878 ave 7878 max 7878 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		FullNghs: 15756 ave 15756 max 15756 min
		Histogram: 1 0 0 0 0 0 0 0 0 0

		Total # of neighbors = 15756
		Ave neighs/atom = 63.024
		Neighbor list builds = 12
		Dangerous builds = 0
		# min_style spin
		# min_modify alpha_damp 1.0 discrete_factor 10
		# minimize 1.0e-16 1.0e-16 10000 10000

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

		Total wall time: 0:04:16

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