8bca0b13f1
- correcting issue in src/SPIN/atom_vec_spin.cpp (inconsistency packing/unpacking hybrid) - rerunning all examples with corrections of former commit
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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1 by 1 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 = 0.000998974 secs
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create_atoms 2 region reg2
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Created 80 atoms
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create_atoms CPU = 4.1008e-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) = 7.215 | 7.215 | 7.215 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 24.9364200982478 0.121881906963737
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100 0.01 0.000616167502203097 0.594467364025194 0.594498630048783 0.00188964439583802 0.0371335982020527
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200 0.02 0.000498981016106215 0.595175581059792 0.595218717456538 0.000158614984300385 0.036877233648055
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300 0.03 0.000211899815837572 0.595357874794342 0.595402442288391 1.44454891242177e-05 0.0368548794182375
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400 0.04 7.98967577397158e-05 0.595395828381057 0.595440657806237 1.50721782707597e-06 0.0368527556548781
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500 0.05 2.9121648914103e-05 0.595403174462525 0.595448064489507 1.74330474543395e-07 0.0368525254239539
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600 0.06 1.04772320898497e-05 0.595404457003426 0.595449362424563 2.12204214498221e-08 0.0368524982492743
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700 0.07 3.74634771616422e-06 0.595404627382825 0.595449536940641 2.63852407890463e-09 0.036852494912626
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800 0.08 1.33525617457914e-06 0.595404626884198 0.595449537611055 3.30772506699851e-10 0.0368524944963445
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900 0.09 4.75054785504803e-07 0.595404613763238 0.595449524836571 4.15940445257144e-11 0.0368524944440918
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1000 0.1 1.68843135202601e-07 0.59540460640039 0.595449517580793 5.23632581178917e-12 0.036852494437518
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Loop time of 0.0966749 on 1 procs for 1000 steps with 200 atoms
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100.0% CPU use with 1 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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0.121881906964 0.0368524944375 0.0368524944375
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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 | 0.08679 | 0.08679 | 0.08679 | 0.0 | 89.77
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.08
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Output | 0.0033231 | 0.0033231 | 0.0033231 | 0.0 | 3.44
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Modify | 0.0022919 | 0.0022919 | 0.0022919 | 0.0 | 2.37
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Other | | 0.004197 | | | 4.34
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Nlocal: 200 ave 200 max 200 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 0 ave 0 max 0 min
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Histogram: 1 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: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 920 ave 920 max 920 min
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Histogram: 1 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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