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 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 = 0.000710964 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 -2197.5536 -2.5536882 100.00543 -552.75983 -2191.1032
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50 0.005 0.079452711 -2197.3115 -2.6266704 96.190558 -328.47868 -2191.1071
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100 0.01 0.079678568 -2196.5823 -2.7759025 84.826338 585.21827 -2191.1109
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150 0.015 0.078665787 -2195.5034 -2.9426881 68.043637 1872.5465 -2191.1146
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200 0.02 0.076875906 -2194.3466 -3.1163511 50.052941 2986.3962 -2191.1181
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250 0.025 0.076865073 -2193.3857 -3.2792912 35.095608 4003.4846 -2191.122
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300 0.03 0.07675751 -2192.8611 -3.4452905 26.902302 4561.1429 -2191.1259
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350 0.035 0.077351833 -2192.8579 -3.6193072 26.792986 4523.2641 -2191.1297
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400 0.04 0.077672952 -2193.275 -3.7845654 33.199609 4108.3226 -2191.1336
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450 0.045 0.077553541 -2193.9028 -3.9247064 42.874729 3267.3626 -2191.1373
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500 0.05 0.076992612 -2194.5433 -4.0593738 52.743363 2317.5276 -2191.1413
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550 0.055 0.074971927 -2195.0364 -4.1961092 60.332059 1620.5766 -2191.145
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600 0.06 0.072652113 -2195.3154 -4.3458839 64.600641 1265.4418 -2191.1486
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650 0.065 0.071405665 -2195.392 -4.5049778 65.734457 1221.4637 -2191.1521
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700 0.07 0.072030336 -2195.337 -4.6535106 64.831697 1224.9583 -2191.1553
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750 0.075 0.072468553 -2195.2702 -4.7829549 63.746912 1220.2392 -2191.1585
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800 0.08 0.071546019 -2195.3271 -4.9161885 64.581676 1134.3858 -2191.1616
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850 0.085 0.071414723 -2195.5618 -5.0652271 68.168922 864.52044 -2191.1648
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900 0.09 0.073428472 -2195.9219 -5.219789 73.702937 556.14868 -2191.168
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950 0.095 0.0745891 -2196.3065 -5.3782699 79.616238 -64.458151 -2191.1711
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1000 0.1 0.074027925 -2196.6049 -5.5446493 84.189424 -640.80166 -2191.1746
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Loop time of 2.86028 on 4 procs for 1000 steps with 500 atoms
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Performance: 3.021 ns/day, 7.945 hours/ns, 349.616 timesteps/s
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100.0% CPU use with 4 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 | 0.6266 | 0.66621 | 0.68577 | 3.0 | 23.29
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Neigh | 0.0030921 | 0.0031813 | 0.0032392 | 0.1 | 0.11
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Comm | 0.1184 | 0.14023 | 0.18062 | 6.6 | 4.90
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Output | 0.0031779 | 0.0032207 | 0.0033176 | 0.1 | 0.11
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Modify | 2.0432 | 2.0445 | 2.0467 | 0.1 | 71.48
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Other | | 0.002987 | | | 0.10
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Nlocal: 125 ave 128 max 121 min
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Histogram: 1 0 1 0 0 0 0 0 0 2
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Nghost: 1324 ave 1331 max 1318 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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Neighs: 6756.5 ave 6978 max 6543 min
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Histogram: 1 1 0 0 0 0 0 0 1 1
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FullNghs: 13513 ave 13915 max 13042 min
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Histogram: 1 1 0 0 0 0 0 0 0 2
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Total # of neighbors = 54052
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Ave neighs/atom = 108.104
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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: 0:00:02
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