forked from lijiext/lammps
143 lines
6.0 KiB
Groff
143 lines
6.0 KiB
Groff
LAMMPS (30 Oct 2019)
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# fcc cobalt in a 3d periodic box
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clear
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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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lattice fcc 3.54
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Lattice spacing in x,y,z = 3.54 3.54 3.54
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region box block 0.0 5.0 0.0 5.0 0.0 5.0
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create_box 1 box
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Created orthogonal box = (0 0 0) to (17.7 17.7 17.7)
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1 by 1 by 1 MPI processor grid
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create_atoms 1 box
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Created 500 atoms
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create_atoms CPU = 0.000470161 secs
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# setting mass, mag. moments, and interactions for fcc cobalt
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mass 1 58.93
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#set group all spin/random 31 1.72
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set group all spin 1.72 0.0 0.0 1.0
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500 settings made for spin
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velocity all create 100 4928459 rot yes dist gaussian
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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 0.0446928 0.003496 1.4885
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neighbor 0.1 bin
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neigh_modify every 10 check yes delay 20
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fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0
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fix_modify 1 energy yes
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fix 2 all langevin/spin 0.0 0.0 21
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fix 3 all nve/spin lattice moving
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timestep 0.0001
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# compute and output options
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compute out_mag all 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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thermo_style custom f_1
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variable magx equal c_out_mag[1]
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variable magy equal c_out_mag[2]
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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_style custom step time f_1 v_magx v_magy v_magnorm v_emag temp etotal
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thermo 50
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# compute outsp all property/atom spx spy spz sp fmx fmy fmz
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# dump 1 all custom 100 dump_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
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run 1000
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Neighbor list info ...
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update every 10 steps, delay 20 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 6.59954
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ghost atom cutoff = 6.59954
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binsize = 3.29977, bins = 6 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) = 5.718 | 5.718 | 5.718 Mbytes
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Step Time f_1 v_magx v_magy v_magnorm v_emag Temp TotEng
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0 0 -0.099570972 0 0 1 -188.09051 100.00543 -2278.6175
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50 0.005 -0.099570972 0 0 1 -188.09048 95.094679 -2278.6175
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100 0.01 -0.099570972 0 0 1 -188.09007 81.578321 -2278.6177
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150 0.015 -0.099570972 0 0 1 -188.08848 62.802727 -2278.6185
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200 0.02 -0.099570972 0 0 1 -188.08487 43.35108 -2278.6203
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250 0.025 -0.099570972 0 0 1 -188.07877 27.749821 -2278.6233
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300 0.03 -0.099570972 0 0 1 -188.07054 19.149389 -2278.6274
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350 0.035 -0.099570972 0 0 1 -188.06135 18.453387 -2278.632
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400 0.04 -0.099570972 0 0 1 -188.053 24.249423 -2278.6362
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450 0.045 -0.099570972 0 0 1 -188.04742 33.548008 -2278.639
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500 0.05 -0.099570972 0 0 1 -188.04604 42.973172 -2278.6397
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550 0.055 -0.099570972 0 0 1 -188.04935 49.902539 -2278.638
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600 0.06 -0.099570972 0 0 1 -188.0567 53.166772 -2278.6344
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650 0.065 -0.099570972 0 0 1 -188.06642 53.153416 -2278.6295
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700 0.07 -0.099570972 0 0 1 -188.07628 51.377187 -2278.6246
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750 0.075 -0.099570972 0 0 1 -188.08415 49.725449 -2278.6206
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800 0.08 -0.099570972 0 0 1 -188.08857 49.663576 -2278.6184
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850 0.085 -0.099570972 0 0 1 -188.0891 51.681567 -2278.6182
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900 0.09 -0.099570972 0 0 1 -188.08636 55.166554 -2278.6195
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950 0.095 -0.099570972 0 0 1 -188.08174 58.718232 -2278.6218
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1000 0.1 -0.099570972 0 0 1 -188.0769 60.75567 -2278.6243
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Loop time of 4.6196 on 1 procs for 1000 steps with 500 atoms
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Performance: 1.870 ns/day, 12.832 hours/ns, 216.469 timesteps/s
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99.9% CPU use with 1 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 | 2.3116 | 2.3116 | 2.3116 | 0.0 | 50.04
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Neigh | 0.011227 | 0.011227 | 0.011227 | 0.0 | 0.24
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Comm | 0.032837 | 0.032837 | 0.032837 | 0.0 | 0.71
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Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.01
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Modify | 2.2584 | 2.2584 | 2.2584 | 0.0 | 48.89
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Other | | 0.005152 | | | 0.11
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Nlocal: 500 ave 500 max 500 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1956 ave 1956 max 1956 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 24065 ave 24065 max 24065 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 48130 ave 48130 max 48130 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 48130
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Ave neighs/atom = 96.26
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Neighbor list builds = 6
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Dangerous builds = 0
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Please see the log.cite file for references relevant to this simulation
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Total wall time: 0:00:04
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