143 lines
6.0 KiB
Groff
143 lines
6.0 KiB
Groff
LAMMPS (19 Mar 2020)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
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using 1 OpenMP thread(s) per MPI task
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# hcp cobalt in a 3d periodic box
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clear
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
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using 1 OpenMP thread(s) per MPI task
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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 = 0.00121403 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 -2197.5536 -2.5536882 100.00543 -552.75983 -2191.1032
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50 0.005 0.079437931 -2197.3113 -2.6177795 96.18776 -337.75504 -2191.1071
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100 0.01 0.079575823 -2196.5768 -2.7375927 84.740309 571.91195 -2191.1109
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150 0.015 0.078526145 -2195.4996 -2.8719243 67.984081 1845.185 -2191.1146
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200 0.02 0.077001318 -2194.3502 -3.019723 50.107518 3008.9709 -2191.1182
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250 0.025 0.077628454 -2193.403 -3.1832392 35.364524 4018.0217 -2191.122
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300 0.03 0.077407462 -2192.8618 -3.3557644 26.910583 4535.9542 -2191.126
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350 0.035 0.078090775 -2192.8052 -3.5305639 25.971561 4733.0322 -2191.13
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400 0.04 0.078594494 -2193.135 -3.6772939 31.026665 4309.2088 -2191.1338
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450 0.045 0.079898162 -2193.6965 -3.8044501 39.672566 3591.9593 -2191.1376
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500 0.05 0.079885039 -2194.3293 -3.9435795 49.423774 2698.4519 -2191.1414
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550 0.055 0.077196547 -2194.8554 -4.0868278 57.523322 1934.2444 -2191.1451
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600 0.06 0.075430904 -2195.1797 -4.2355252 62.494025 1597.2543 -2191.1488
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650 0.065 0.076510964 -2195.2854 -4.3752086 64.080496 1656.2312 -2191.1522
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700 0.07 0.07649426 -2195.2723 -4.5226349 63.825926 1521.7541 -2191.1555
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750 0.075 0.076254777 -2195.2746 -4.6937954 63.804162 1505.1323 -2191.1592
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800 0.08 0.074211447 -2195.3567 -4.8567561 65.022623 1203.5409 -2191.1627
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850 0.085 0.072034236 -2195.5531 -5.0007443 68.003461 900.03381 -2191.1668
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900 0.09 0.071097702 -2195.8563 -5.1391578 72.641879 548.08834 -2191.1709
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950 0.095 0.072642434 -2196.2007 -5.2853353 77.926596 194.45928 -2191.1743
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1000 0.1 0.07306537 -2196.46 -5.4169261 81.891897 -404.70871 -2191.1779
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Loop time of 4.78824 on 1 procs for 1000 steps with 500 atoms
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Performance: 1.804 ns/day, 13.301 hours/ns, 208.845 timesteps/s
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100.0% CPU use with 1 MPI tasks x 1 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 | 2.3284 | 2.3284 | 2.3284 | 0.0 | 48.63
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Neigh | 0.01273 | 0.01273 | 0.01273 | 0.0 | 0.27
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Comm | 0.042432 | 0.042432 | 0.042432 | 0.0 | 0.89
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Output | 0.0083201 | 0.0083201 | 0.0083201 | 0.0 | 0.17
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Modify | 2.3895 | 2.3895 | 2.3895 | 0.0 | 49.90
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Other | | 0.006823 | | | 0.14
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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: 2444 ave 2444 max 2444 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 27036 ave 27036 max 27036 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 54072 ave 54072 max 54072 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 54072
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Ave neighs/atom = 108.144
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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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