forked from lijiext/lammps
142 lines
5.6 KiB
Groff
142 lines
5.6 KiB
Groff
LAMMPS (30 Oct 2019)
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units metal
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dimension 3
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boundary f f 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 3.0
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Lattice spacing in x,y,z = 3 3 3
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region box block 0.0 10.0 0.0 10.0 0.0 4.0
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create_box 2 box
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Created orthogonal box = (0 0 0) to (30 30 12)
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2 by 2 by 1 MPI processor grid
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region reg1 block 0.0 10.0 0.0 5.0 0.0 1.0
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region reg2 block 0.0 10.0 6.0 10.0 0.0 1.0
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create_atoms 1 region reg1
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Created 120 atoms
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create_atoms CPU = 0.000770092 secs
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create_atoms 2 region reg2
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Created 80 atoms
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create_atoms CPU = 7.9155e-05 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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mass 2 55.845
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set region reg1 spin 2.2 0.0 0.0 1.0
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120 settings made for spin
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set region reg2 spin/random 31 2.2
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80 settings made for spin/random
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group fixed_spin region reg1
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120 atoms in group fixed_spin
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pair_style hybrid/overlay spin/exchange 3.1 spin/dmi 3.1
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pair_coeff * * spin/exchange exchange 3.1 -0.01593 0.06626915552 1.211
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pair_coeff * * spin/dmi dmi 3.1 0.12e-03 0.0 0.0 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 0.0 0.0 0.0 1.0 anisotropy 5e-05 0.0 0.0 1.0
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fix_modify 1 energy yes
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fix 2 fixed_spin setforce/spin 0.0 0.0 0.0
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fix 3 all langevin/spin 0.0 0.1 21
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fix 4 all nve/spin lattice frozen
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timestep 0.0001
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compute out_mag all spin
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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 100
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thermo_style custom step time v_magx v_magz v_magnorm v_tmag 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 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] 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 20.0
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minimize 1.0e-16 1.0e-16 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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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 = 3.2
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ghost atom cutoff = 3.2
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binsize = 1.6, bins = 19 19 8
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2 neighbor lists, perpetual/occasional/extra = 2 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/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) = 7.2 | 7.2 | 7.2 Mbytes
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Step Time v_magx v_magz v_magnorm v_tmag TotEng
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0 0 0.000143282585570239 0.615515043943419 0.615726279597251 21.735436446264 0.251043691626527
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100 0.01 -0.00116085697754605 0.590264559350799 0.590315072966953 0.00283413081085227 0.0846048989956832
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200 0.02 -0.000147570523236238 0.5896197627388 0.589686497206689 0.000451051163122381 0.0839054390713705
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300 0.03 2.64982966536902e-05 0.59002969475615 0.590102003120244 5.22539631503911e-05 0.0838351677819014
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400 0.04 1.77805448780033e-05 0.590195117338991 0.590268726215095 4.46490059775722e-06 0.0838382933245032
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500 0.05 6.71566571038784e-06 0.590243842081075 0.590317756995865 3.63227563542099e-07 0.0838411433937997
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600 0.06 2.2410340743112e-06 0.590257551861528 0.590331542128336 2.99360370345601e-08 0.0838420708305252
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700 0.07 7.12179152897591e-07 0.5902614042958 0.590335413637884 2.51559188415894e-09 0.0838423375091767
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800 0.08 2.20574733079126e-07 0.590262494529884 0.590336508799302 2.14455748236281e-10 0.0838424126463497
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900 0.09 6.72564339365689e-08 0.590262805532644 0.590336821097688 1.84495767133404e-11 0.0838424338620728
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1000 0.1 2.03001940390912e-08 0.590262894882646 0.590336910794094 1.5958531383517e-12 0.0838424398944951
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Loop time of 0.0617704 on 4 procs for 1000 steps with 200 atoms
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98.7% 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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0.251043691627 0.0838424398641 0.0838424398945
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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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Pair | 0.023753 | 0.029762 | 0.035936 | 3.3 | 48.18
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.011783 | 0.019131 | 0.025404 | 4.3 | 30.97
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Output | 0.0019517 | 0.0019774 | 0.0020368 | 0.1 | 3.20
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Modify | 0.0006361 | 0.00087249 | 0.0011525 | 0.0 | 1.41
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Other | | 0.01003 | | | 16.23
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Nlocal: 50 ave 50 max 50 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 34.5 ave 48 max 22 min
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Histogram: 1 0 0 0 2 0 0 0 0 1
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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: 230 ave 230 max 230 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 920
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Ave neighs/atom = 4.6
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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: 0:00:00
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