119 lines
4.9 KiB
Groff
119 lines
4.9 KiB
Groff
LAMMPS (11 May 2018)
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# start a spin-lattice simulation from a data file
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units metal
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atom_style spin
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dimension 3
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boundary p p p
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# necessary for the serial algorithm (sametag)
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atom_modify map array
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read_restart restart_hcp_cobalt.equil
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WARNING: Restart file used different # of processors (../read_restart.cpp:723)
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restoring atom style spin from restart
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orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704)
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1 by 2 by 2 MPI processor grid
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restoring pair style spin/exchange from restart
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500 atoms
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# setting mass, mag. moments, and interactions
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mass 1 58.93
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pair_style hybrid/overlay eam/alloy spin/exchange 4.0
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pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
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pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567
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neighbor 1.0 bin
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neigh_modify every 1 check no delay 0
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fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
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fix 2 all langevin/spin 0.0 0.0 21
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fix 3 all nve/spin lattice yes
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timestep 0.0001
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# define outputs
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compute out_mag all compute/spin
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compute out_pe all pe
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compute out_ke all ke
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compute out_temp all temp
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variable magz equal c_out_mag[3]
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variable magnorm equal c_out_mag[4]
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variable emag equal c_out_mag[5]
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variable tmag equal c_out_mag[6]
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thermo 10
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thermo_style custom step time v_magnorm v_emag v_tmag temp etotal
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thermo_modify format float %20.15g
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compute outsp all property/atom spx spy spz sp fmx fmy fmz
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dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
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run 100
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Neighbor list info ...
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update every 1 steps, delay 0 steps, check no
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 7.49954
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ghost atom cutoff = 7.49954
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binsize = 3.74977, bins = 4 6 6
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2 neighbor lists, perpetual/occasional/extra = 2 0 0
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(1) pair eam/alloy, perpetual, half/full from (2)
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attributes: half, newton on
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pair build: halffull/newton
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stencil: none
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bin: none
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(2) pair spin/exchange, perpetual
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attributes: full, newton on
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pair build: full/bin/atomonly
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stencil: full/bin/3d
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 6.203 | 6.203 | 6.203 Mbytes
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Step Time v_magnorm v_emag v_tmag Temp TotEng
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1000 0 0.106120063678768 -11.8110267448939 5244.87332482316 0 -2206.81097898003
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1010 0.001 0.106120030254187 -11.8198467883806 5263.87550015043 0.136650306637598 -2206.81097929055
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1020 0.002 0.106119996655714 -11.8460960476455 5267.299198699 0.542282344092749 -2206.81098022997
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1030 0.003 0.106119967407682 -11.8891433919665 5252.95473019843 1.20401809237154 -2206.81098172552
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1040 0.004 0.106119960016585 -11.9479778326021 5220.88686874944 2.10120827278397 -2206.81098371049
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1050 0.005 0.106119961252471 -12.0212426191481 5172.58712301374 3.20622343988728 -2206.81098610703
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1060 0.006 0.106119967598995 -12.1072712483404 5110.57504803718 4.48535830705751 -2206.81098879724
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1070 0.007 0.106119967669058 -12.2041566468564 5038.48927079832 5.90031039867811 -2206.81099161179
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1080 0.008 0.106119969263395 -12.3098693905406 4961.03212459716 7.41044810751949 -2206.8109943465
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1090 0.009 0.106119960964075 -12.4224156966204 4883.31968289062 8.97568865379831 -2206.81099680112
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1100 0.01 0.106119945605273 -12.5400036591612 4809.87930844463 10.5594596175303 -2206.81099883101
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Loop time of 0.304678 on 4 procs for 100 steps with 500 atoms
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Performance: 2.836 ns/day, 8.463 hours/ns, 328.215 timesteps/s
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98.0% CPU use with 4 MPI tasks x no OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 0.071445 | 0.073018 | 0.074151 | 0.4 | 23.97
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Neigh | 0.054448 | 0.055709 | 0.057528 | 0.5 | 18.28
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Comm | 0.0061178 | 0.0074609 | 0.0090766 | 1.2 | 2.45
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Output | 0.037489 | 0.038586 | 0.039952 | 0.5 | 12.66
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Modify | 0.12826 | 0.12954 | 0.13065 | 0.3 | 42.52
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Other | | 0.0003686 | | | 0.12
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Nlocal: 125 ave 129 max 120 min
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Histogram: 1 0 0 0 1 0 0 1 0 1
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Nghost: 1387 ave 1392 max 1383 min
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Histogram: 1 0 1 0 0 1 0 0 0 1
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Neighs: 9125 ave 9428 max 8740 min
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Histogram: 1 0 0 1 0 0 0 0 1 1
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FullNghs: 18250 ave 18834 max 17520 min
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Histogram: 1 0 0 0 1 0 0 1 0 1
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Total # of neighbors = 73000
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Ave neighs/atom = 146
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Neighbor list builds = 100
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Dangerous builds not checked
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Please see the log.cite file for references relevant to this simulation
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Total wall time: 0:00:00
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