139 lines
5.7 KiB
Groff
139 lines
5.7 KiB
Groff
LAMMPS (18 Feb 2020)
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# hcp 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 hcp 2.5071
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Lattice spacing in x,y,z = 2.5071 4.34242 4.09408
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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 (12.5355 21.7121 20.4704)
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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 = 0.00117397 secs
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# setting mass, mag. moments, and interactions for hcp 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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500 settings made for spin/random
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#set group all spin 1.72 0.0 0.0 1.0
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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 spin/neel 4.0
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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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#pair_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652
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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 anisotropy 0.01 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 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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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 v_magnorm pe v_emag temp press 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_hcp.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 = 4 7 7
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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) = 7.902 | 7.902 | 7.902 Mbytes
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Step Time v_magnorm PotEng v_emag Temp Press TotEng
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0 0 0.076558814 -2198.4528 -3.4528061 100.00543 -552.75983 -2192.0023
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50 0.005 0.07943794 -2198.3999 -3.7088205 98.515758 -366.66997 -2192.0455
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100 0.01 0.079575155 -2197.9291 -4.1226604 91.922189 477.47884 -2192
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150 0.015 0.078542395 -2197.1155 -4.619238 80.067885 1716.7288 -2191.951
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200 0.02 0.077023506 -2196.2933 -5.2897727 65.92849 2936.6679 -2192.0409
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250 0.025 0.077700923 -2195.5361 -5.9414484 53.573594 4112.0948 -2192.0805
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300 0.03 0.07774657 -2195.1335 -6.6197723 46.804933 4886.8537 -2192.1145
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350 0.035 0.078774554 -2195.0914 -7.1946157 47.394499 5379.4752 -2192.0345
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400 0.04 0.079370667 -2195.4714 -7.7623965 53.642366 5233.2923 -2192.0114
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450 0.045 0.080429623 -2196.099 -8.2844109 63.475259 4737.1962 -2192.0048
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500 0.05 0.079683852 -2196.9706 -8.9272785 75.634862 3939.1654 -2192.0921
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550 0.055 0.077382015 -2197.7492 -9.5343926 87.113531 3264.2402 -2192.1303
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600 0.06 0.076847472 -2198.2648 -10.06509 96.047078 3054.8173 -2192.0697
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650 0.065 0.078802112 -2198.4893 -10.530134 100.97465 3136.6247 -2191.9764
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700 0.07 0.081063717 -2198.6285 -11.059855 102.79546 3140.6445 -2191.9981
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750 0.075 0.082220669 -2198.6954 -11.523126 103.98355 3256.6914 -2191.9883
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800 0.08 0.08358463 -2198.9161 -12.013687 106.41036 3159.088 -2192.0525
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850 0.085 0.084281202 -2199.3713 -12.539376 112.52518 2845.2477 -2192.1133
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900 0.09 0.085232982 -2200.0109 -13.07512 122.49544 2421.3371 -2192.1099
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950 0.095 0.085821533 -2200.763 -13.665795 133.25612 1811.7336 -2192.1678
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1000 0.1 0.087720262 -2201.3249 -14.148781 142.02569 1381.4755 -2192.1641
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Loop time of 5.11405 on 1 procs for 1000 steps with 500 atoms
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Performance: 1.689 ns/day, 14.206 hours/ns, 195.540 timesteps/s
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100.0% 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 | 2.6184 | 2.6184 | 2.6184 | 0.0 | 51.20
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Neigh | 0.017383 | 0.017383 | 0.017383 | 0.0 | 0.34
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Comm | 0.041471 | 0.041471 | 0.041471 | 0.0 | 0.81
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Output | 0.0079777 | 0.0079777 | 0.0079777 | 0.0 | 0.16
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Modify | 2.4222 | 2.4222 | 2.4222 | 0.0 | 47.36
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Other | | 0.006614 | | | 0.13
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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: 2440 ave 2440 max 2440 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 27405 ave 27405 max 27405 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 54810 ave 54810 max 54810 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 54810
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Ave neighs/atom = 109.62
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Neighbor list builds = 8
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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: 0:00:05
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