forked from lijiext/lammps
140 lines
6.3 KiB
Groff
140 lines
6.3 KiB
Groff
LAMMPS (30 Oct 2019)
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# bcc iron 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 bcc 2.8665
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Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
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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 (14.3325 14.3325 14.3325)
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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 250 atoms
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create_atoms CPU = 0.000651121 secs
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# setting mass, mag. moments, and interactions for bcc iron
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mass 1 55.845
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set group all spin 2.2 -1.0 0.0 0.0
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250 settings made for spin
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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 3.5
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pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe
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pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841
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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 cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 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 and output options
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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 magx equal c_out_mag[1]
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variable magy equal c_out_mag[2]
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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_magx v_magy v_magz v_magnorm v_tmag v_emag pe 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_iron.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 = 5.77337
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ghost atom cutoff = 5.77337
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binsize = 2.88668, bins = 5 5 5
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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) = 7.766 | 7.766 | 7.766 Mbytes
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Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng
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0 0 -1 0 0 1 0 -55.58269 -1125.5827 -1122.364
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50 0.005 -1 0 0 1 0 -55.581457 -1125.4635 -1122.364
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100 0.01 -1 0 0 1 0 -55.577922 -1125.1262 -1122.364
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150 0.015 -1 0 0 1 0 -55.572562 -1124.6305 -1122.364
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200 0.02 -1 0 0 1 0 -55.566098 -1124.067 -1122.364
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250 0.025 -1 0 0 1 0 -55.559384 -1123.5412 -1122.364
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300 0.03 -1 0 0 1 0 -55.553261 -1123.1491 -1122.364
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350 0.035 -1 0 0 1 0 -55.548413 -1122.9526 -1122.364
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400 0.04 -1 0 0 1 0 -55.545248 -1122.9623 -1122.364
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450 0.045 -1 0 0 1 0 -55.54387 -1123.1395 -1122.364
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500 0.05 -1 0 0 1 0 -55.544101 -1123.4126 -1122.364
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550 0.055 -1 0 0 1 0 -55.54558 -1123.7021 -1122.364
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600 0.06 -1 0 0 1 0 -55.547857 -1123.9414 -1122.364
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650 0.065 -1 0 0 1 0 -55.550495 -1124.0897 -1122.364
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700 0.07 -1 0 0 1 0 -55.553127 -1124.136 -1122.364
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750 0.075 -1 0 0 1 0 -55.555497 -1124.0961 -1122.364
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800 0.08 -1 0 0 1 0 -55.557466 -1124.0053 -1122.364
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850 0.085 -1 0 0 1 0 -55.559001 -1123.9069 -1122.364
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900 0.09 -1 0 0 1 0 -55.560147 -1123.8404 -1122.364
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950 0.095 -1 0 0 1 0 -55.560992 -1123.8312 -1122.364
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1000 0.1 -1 0 0 1 0 -55.561635 -1123.8853 -1122.364
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Loop time of 1.5074 on 4 procs for 1000 steps with 250 atoms
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Performance: 5.732 ns/day, 4.187 hours/ns, 663.393 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 | 0.22156 | 0.23223 | 0.24219 | 1.5 | 15.41
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Neigh | 0.0011292 | 0.0011852 | 0.0012362 | 0.1 | 0.08
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Comm | 0.067507 | 0.076341 | 0.087237 | 2.6 | 5.06
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Output | 0.0015073 | 0.0015442 | 0.0015914 | 0.1 | 0.10
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Modify | 1.1934 | 1.1947 | 1.1955 | 0.1 | 79.25
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Other | | 0.001434 | | | 0.10
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Nlocal: 62.5 ave 66 max 60 min
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Histogram: 1 1 0 0 0 1 0 0 0 1
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Nghost: 848.25 ave 861 max 834 min
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Histogram: 1 0 0 0 1 0 1 0 0 1
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Neighs: 1962.75 ave 2087 max 1870 min
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Histogram: 1 1 0 0 0 0 1 0 0 1
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FullNghs: 3925.5 ave 4138 max 3776 min
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Histogram: 1 1 0 0 0 1 0 0 0 1
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Total # of neighbors = 15702
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Ave neighs/atom = 62.808
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Neighbor list builds = 6
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Dangerous builds = 0
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# min_style spin
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# min_modify alpha_damp 1.0 discrete_factor 10
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# minimize 1.0e-16 1.0e-16 10000 10000
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Please see the log.cite file for references relevant to this simulation
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Total wall time: 0:00:01
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