118 lines
4.8 KiB
Groff
118 lines
4.8 KiB
Groff
LAMMPS (11 May 2018)
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# start a spin-lattice simulation from a data file
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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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read_restart restart_hcp_cobalt.equil
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restoring atom style spin from restart
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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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restoring pair style spin/exchange from restart
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500 atoms
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# setting mass, mag. moments, and interactions
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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 0.3593 1.135028015e-05 1.064568567
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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
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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 100 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 = 4 6 6
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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) = 6.315 | 6.315 | 6.315 Mbytes
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Step Time v_magnorm v_emag v_tmag Temp TotEng
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1000 0 0.106120063678768 -11.8110267448938 5244.87332482316 0 -2206.81097898043
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1010 0.001 0.106120047478105 -11.8198467887534 5263.87502105137 0.136650312456579 -2206.81097929055
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1020 0.002 0.106120026430373 -11.8460960518731 5267.29822866382 0.542282409605327 -2206.81098022997
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1030 0.003 0.106120005015917 -11.8891434078861 5252.95323564256 1.204018338139 -2206.81098172551
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1040 0.004 0.106119988532653 -11.9479778701641 5220.88508622311 2.10120884995911 -2206.81098371047
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1050 0.005 0.10611998133687 -12.021242685853 5172.58549378915 3.20622445795757 -2206.81098610701
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1060 0.006 0.10611998489458 -12.107271344148 5110.57395203849 4.48535975411235 -2206.81098879725
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1070 0.007 0.106119996964771 -12.204156761765 5038.48903231346 5.9003121044977 -2206.81099161183
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1080 0.008 0.106120013042521 -12.3098695046152 4961.0327167967 7.4104497466856 -2206.81099434653
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1090 0.009 0.106120029236234 -12.4224157835754 4883.3210922213 8.97568980540163 -2206.81099680117
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1100 0.01 0.106120044071404 -12.5400036896932 4809.88136080052 10.559459821976 -2206.81099883104
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Loop time of 0.833234 on 1 procs for 100 steps with 500 atoms
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Performance: 1.037 ns/day, 23.145 hours/ns, 120.014 timesteps/s
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99.7% 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 | 0.26558 | 0.26558 | 0.26558 | 0.0 | 31.87
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Neigh | 0.21352 | 0.21352 | 0.21352 | 0.0 | 25.62
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Comm | 0.0057988 | 0.0057988 | 0.0057988 | 0.0 | 0.70
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Output | 0.12463 | 0.12463 | 0.12463 | 0.0 | 14.96
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Modify | 0.22275 | 0.22275 | 0.22275 | 0.0 | 26.73
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Other | | 0.0009537 | | | 0.11
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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: 2534 ave 2534 max 2534 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 36500 ave 36500 max 36500 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 73000 ave 73000 max 73000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 73000
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Ave neighs/atom = 146
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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: 0:00:00
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