113 lines
4.6 KiB
Groff
113 lines
4.6 KiB
Groff
LAMMPS (11 May 2018)
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units metal
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dimension 3
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boundary p p p
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atom_style spin
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# necessary for the serial algorithm (sametag)
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atom_modify map array
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read_data Norm_randXY_8x8x32.data
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orthogonal box = (0 0 0) to (28.32 28.32 113.28)
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1 by 1 by 4 MPI processor grid
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reading atoms ...
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8192 atoms
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mass 1 58.93
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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 1.0 bin
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neigh_modify every 1 check no delay 0
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fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
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fix 2 all langevin/spin 0.0 0.0 21
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fix 3 all nve/spin lattice yes
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timestep 0.0001
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# define outputs and computes
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compute out_mag all compute/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 10
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thermo_style custom step time v_magnorm v_emag v_tmag temp etotal
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thermo_modify format float %20.15g
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compute outsp all property/atom spx spy spz sp fmx fmy fmz
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dump 10 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
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run 100
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Neighbor list info ...
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update every 1 steps, delay 0 steps, check no
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 7.49954
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ghost atom cutoff = 7.49954
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binsize = 3.74977, bins = 8 8 31
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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) = 7.883 | 7.994 | 8.25 Mbytes
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Step Time v_magnorm v_emag v_tmag Temp TotEng
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0 0 0.980832325249103 -2984.9466433509 51.7121203365411 0 -38881.8459242507
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10 0.001 0.980832325329477 -2984.94800197307 52.2550778515409 0.00128259391683994 -38881.8459243698
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20 0.002 0.980832324654401 -2984.95196908569 53.4253110612179 0.00502068532291255 -38881.8459246487
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30 0.003 0.98083232312993 -2984.95826683995 55.148898005011 0.0109316232931419 -38881.84592505
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40 0.004 0.980832320808156 -2984.9664981035 57.3218040934977 0.0186091337978305 -38881.8459255198
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50 0.005 0.980832317596783 -2984.97619813016 59.827198436387 0.0275752665472358 -38881.8459260035
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60 0.006 0.980832313514709 -2984.98688847322 62.5519331668858 0.037334879488755 -38881.84592645
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70 0.007 0.980832309220414 -2984.99812399537 65.3979760533737 0.0474235360022736 -38881.8459268243
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80 0.008 0.980832304490479 -2985.00952678209 68.2863250613635 0.0574425728014485 -38881.8459271068
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90 0.009 0.980832299379824 -2985.02080456789 71.1540940309591 0.0670788096168283 -38881.8459272917
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100 0.01 0.980832294622694 -2985.03175503971 73.9487734241296 0.0761100584457276 -38881.8459273851
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Loop time of 3.6612 on 4 procs for 100 steps with 8192 atoms
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Performance: 0.236 ns/day, 101.700 hours/ns, 27.313 timesteps/s
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98.8% 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 | 1.0622 | 1.076 | 1.0936 | 1.1 | 29.39
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Neigh | 0.77462 | 0.79542 | 0.81798 | 1.9 | 21.73
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Comm | 0.024701 | 0.066122 | 0.10261 | 11.1 | 1.81
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Output | 0.50304 | 0.51253 | 0.52111 | 0.9 | 14.00
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Modify | 1.2006 | 1.2082 | 1.2205 | 0.7 | 33.00
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Other | | 0.002962 | | | 0.08
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Nlocal: 2048 ave 2095 max 1981 min
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Histogram: 1 0 0 0 0 0 2 0 0 1
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Nghost: 5765 ave 5832 max 5718 min
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Histogram: 1 0 0 2 0 0 0 0 0 1
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Neighs: 143360 ave 146361 max 139058 min
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Histogram: 1 0 0 0 0 0 1 1 0 1
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FullNghs: 286720 ave 293300 max 277340 min
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Histogram: 1 0 0 0 0 0 2 0 0 1
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Total # of neighbors = 1146880
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Ave neighs/atom = 140
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Neighbor list builds = 100
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Dangerous builds not checked
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Please see the log.cite file for references relevant to this simulation
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Total wall time: 0:00:03
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