forked from lijiext/lammps
142 lines
5.8 KiB
Groff
142 lines
5.8 KiB
Groff
LAMMPS (30 Oct 2019)
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# bfo in a 3d periodic box
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units metal
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dimension 3
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boundary p p f
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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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lattice sc 3.96
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Lattice spacing in x,y,z = 3.96 3.96 3.96
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region box block 0.0 34.0 0.0 34.0 0.0 5.0
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create_box 1 box
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Created orthogonal box = (0 0 0) to (134.64 134.64 19.8)
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2 by 2 by 1 MPI processor grid
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create_atoms 1 box
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Created 5780 atoms
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create_atoms CPU = 0.00138712 secs
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# setting mass, mag. moments, and interactions for bcc iron
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mass 1 1.0
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set group all spin/random 11 2.50
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5780 settings made for spin/random
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pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5
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pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965
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# pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0
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pair_coeff * * spin/magelec magelec 4.5 0.00109 1.0 1.0 1.0
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pair_coeff * * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0
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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 0.0000033 0.0 0.0 1.0
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fix_modify 1 energy yes
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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 100
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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 1 all custom 50 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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min_style spin/cg
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# min_modify line spin_none discrete_factor 10.0
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minimize 1.0e-10 1.0e-10 1000 100
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WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177)
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WARNING: Line search incompatible gneb (../min_spin_cg.cpp:105)
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WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
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WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
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WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
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Neighbor list info ...
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update every 1 steps, delay 0 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 6.1
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ghost atom cutoff = 6.1
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binsize = 3.05, bins = 45 45 7
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3 neighbor lists, perpetual/occasional/extra = 3 0 0
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(1) 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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(2) pair spin/magelec, perpetual, copy from (1)
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attributes: full, newton on
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pair build: copy
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stencil: none
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bin: none
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(3) pair spin/dmi, perpetual, copy from (1)
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attributes: full, newton on
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pair build: copy
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stencil: none
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bin: none
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Per MPI rank memory allocation (min/avg/max) = 7.788 | 7.788 | 7.788 Mbytes
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Step Time v_magnorm v_emag v_tmag Temp TotEng
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0 0 0.0100717228668283 -0.162177519662199 14970.709092345 0 -0.157514482753586
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100 0.01 8.97646420936397e-06 -132.756468673032 0.00226858475243123 0 -132.79881239587
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200 0.02 5.7049674439631e-06 -133.065966570145 0.000924384747875186 0 -133.105411060402
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300 0.03 7.08166486348038e-06 -133.359072681024 0.00128114254070688 0 -133.406669528642
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400 0.04 4.60224970353229e-06 -133.668643035703 0.000822334798448062 0 -133.725353643022
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500 0.05 3.13737045264193e-06 -133.819548711647 0.000369678417461456 0 -133.878037514585
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600 0.06 2.55239214469856e-06 -133.889302880669 0.0001696142482835 0 -133.948327309746
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700 0.07 1.92236411979341e-06 -133.920147501261 7.31985644003847e-05 0 -133.979597440788
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800 0.08 1.40879742055238e-06 -133.933445418833 3.19349095035109e-05 0 -133.993344750158
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900 0.09 1.02629246257047e-06 -133.939321574068 1.44399877051467e-05 0 -133.999611147322
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1000 0.1 7.52253147824893e-07 -133.942032102451 6.85789018963965e-06 0 -134.002604512509
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Loop time of 2.49676 on 4 procs for 1000 steps with 5780 atoms
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100.0% CPU use with 4 MPI tasks x no OpenMP threads
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Minimization stats:
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Stopping criterion = max iterations
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Energy initial, next-to-last, final =
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-0.157514482754 -134.00257032 -134.002604513
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Force two-norm initial, final = 0 0
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Force max component initial, final = 0 0
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Final line search alpha, max atom move = 0 0
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Iterations, force evaluations = 1000 1000
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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 | 2.2509 | 2.2589 | 2.2629 | 0.3 | 90.47
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.06036 | 0.064254 | 0.072356 | 1.9 | 2.57
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Output | 0.084002 | 0.085009 | 0.085985 | 0.3 | 3.40
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Modify | 0.0072496 | 0.0072694 | 0.0073116 | 0.0 | 0.29
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Other | | 0.08134 | | | 3.26
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Nlocal: 1445 ave 1445 max 1445 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 555 ave 555 max 555 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 23120 ave 23120 max 23120 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 92480
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Ave neighs/atom = 16
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Neighbor list builds = 0
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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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