forked from lijiext/lammps
149 lines
7.1 KiB
Groff
149 lines
7.1 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 = 0.00102711 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 zeeman 0.001 0.0 0.0 1.0 anisotropy 0.01 1.0 0.0 0.0
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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 50
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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
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min_modify alpha_damp 1.0 discrete_factor 10.0
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minimize 1.0e-10 0.0 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: 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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50 0.005 0.000134061770654521 -128.226118665465 0.102634444037434 0 -128.286182424672
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100 0.01 7.67769618983817e-06 -131.374599259781 0.0222596977749883 0 -131.428418504308
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150 0.015 6.02904602224806e-07 -132.224372015825 0.00974271828169071 0 -132.273190134602
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200 0.02 6.50197247050491e-07 -132.573383315469 0.00374227079785921 0 -132.617565541034
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250 0.025 4.4053438575152e-07 -132.729743470508 0.0019334097282578 0 -132.770567114743
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300 0.03 2.78356316513274e-07 -132.819255077939 0.00124938353773497 0 -132.857574876413
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350 0.035 1.79684785125388e-07 -132.882714312877 0.000973166792896165 0 -132.919261229742
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400 0.04 1.10949878459078e-07 -132.935357748213 0.000852955460997588 0 -132.970786605995
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450 0.045 6.49064465617817e-08 -132.982991683198 0.000790741148426224 0 -133.017887798927
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500 0.05 3.70514666559952e-08 -133.027689959766 0.00074794913288275 0 -133.06256199189
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550 0.055 2.12433814830885e-08 -133.070148920145 0.00071263732127117 0 -133.105417593745
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600 0.06 1.24676590171361e-08 -133.110772798503 0.000685051841817325 0 -133.14676746928
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650 0.065 7.53611859129351e-09 -133.150126417754 0.000669443562813208 0 -133.187094895708
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700 0.07 4.63539338651321e-09 -133.189024073453 0.000669619853917953 0 -133.227152349439
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750 0.075 2.82145833974835e-09 -133.22844627026 0.000687338035086961 0 -133.267881315198
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800 0.08 1.64378151566173e-09 -133.269413776733 0.000722197692175127 0 -133.310284062463
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850 0.085 8.883310104497e-10 -133.312863108454 0.000771645398804486 0 -133.355293578462
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900 0.09 4.33874801863461e-10 -133.359507749172 0.000830255722998156 0 -133.403626236688
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950 0.095 1.8812784924272e-10 -133.409630495316 0.000888348219681112 0 -133.455560507802
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1000 0.1 7.17748875671948e-11 -133.462806227865 0.000931427722404681 0 -133.510640942679
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Loop time of 2.53419 on 4 procs for 1000 steps with 5780 atoms
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99.9% 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 -133.509516066 -133.510640943
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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 | 2.2697 | 2.2995 | 2.3564 | 2.2 | 90.74
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.05711 | 0.11414 | 0.14368 | 10.1 | 4.50
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Output | 0.084883 | 0.084915 | 0.084985 | 0.0 | 3.35
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Modify | 0.0071826 | 0.0072024 | 0.0072234 | 0.0 | 0.28
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Other | | 0.02847 | | | 1.12
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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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Total wall time: 0:00:02
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