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 2 by 2 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 = 0.000776052 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) = 7.814 | 7.814 | 7.815 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 0.079452723 -2198.4072 -3.7248898 98.653871 -355.6344 -2192.0439
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100 0.01 0.079678361 -2197.9666 -4.1954903 92.537038 501.20706 -2191.9979
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150 0.015 0.078687908 -2197.1706 -4.7537644 80.964751 1772.0425 -2191.9483
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200 0.02 0.076916898 -2196.3559 -5.4825199 66.80147 2968.8218 -2192.0472
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250 0.025 0.076907901 -2195.5231 -6.0861726 53.985569 4164.2625 -2192.0409
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300 0.03 0.077038948 -2195.071 -6.6943145 47.311565 4988.4746 -2192.0194
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350 0.035 0.077979283 -2195.1414 -7.3218915 48.534273 5254.6456 -2192.0109
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400 0.04 0.07796524 -2195.6001 -7.8825889 56.349464 5048.2463 -2191.9655
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450 0.045 0.077261728 -2196.3704 -8.4695209 67.704551 4408.9497 -2192.0035
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500 0.05 0.076909669 -2197.2119 -9.052699 80.062881 3672.8649 -2192.0478
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550 0.055 0.076415935 -2197.9172 -9.6112977 90.952566 3157.7887 -2192.0507
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600 0.06 0.075747974 -2198.3462 -10.124141 98.466889 3034.2314 -2191.9951
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650 0.065 0.075037422 -2198.7367 -10.841596 103.22412 2930.0194 -2192.0787
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700 0.07 0.073914153 -2198.9398 -11.537889 106.34918 3093.1625 -2192.0802
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750 0.075 0.072420939 -2199.0757 -12.200264 108.80364 3202.7901 -2192.0578
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800 0.08 0.071916376 -2199.4019 -12.931771 112.92157 3057.8306 -2192.1184
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850 0.085 0.071169869 -2199.8591 -13.584472 120.32048 2903.2418 -2192.0983
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900 0.09 0.06872929 -2200.6078 -14.339881 130.25988 2313.3788 -2192.2059
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950 0.095 0.066974892 -2201.3479 -14.990231 141.56669 1806.6278 -2192.2168
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1000 0.1 0.066224007 -2201.9613 -15.563509 152.12084 1504.6623 -2192.1494
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Loop time of 2.93458 on 4 procs for 1000 steps with 500 atoms
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Performance: 2.944 ns/day, 8.152 hours/ns, 340.765 timesteps/s
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99.9% 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 | 0.70936 | 0.73135 | 0.74613 | 1.6 | 24.92
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Neigh | 0.0040097 | 0.0042623 | 0.0043731 | 0.2 | 0.15
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Comm | 0.10633 | 0.12265 | 0.14235 | 3.7 | 4.18
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Output | 0.0031571 | 0.0031891 | 0.0032747 | 0.1 | 0.11
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Modify | 2.067 | 2.0704 | 2.0733 | 0.2 | 70.55
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Other | | 0.00272 | | | 0.09
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Nlocal: 125 ave 129 max 122 min
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Histogram: 1 1 0 0 0 1 0 0 0 1
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Nghost: 1322.5 ave 1330 max 1315 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Neighs: 6854.5 ave 7053 max 6684 min
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Histogram: 2 0 0 0 0 0 0 1 0 1
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FullNghs: 13709 ave 14212 max 13335 min
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Histogram: 2 0 0 0 0 0 1 0 0 1
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Total # of neighbors = 54836
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Ave neighs/atom = 109.672
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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: 0:00:02
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