130 lines
4.7 KiB
Groff
130 lines
4.7 KiB
Groff
LAMMPS (19 Mar 2020)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
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using 1 OpenMP thread(s) per MPI task
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# layer sc iron atoms (in the [001] plane) in bismuth oxide
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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 f
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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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1 by 1 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 = 0.00263691 secs
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# setting mass, mag. moments, and interactions for bfo
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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
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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/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 0.0 0.0 0.0 1.0 anisotropy 0.00033 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 0.1 21
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fix 3 all nve/spin lattice frozen
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timestep 0.0002
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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_style custom step time v_magnorm pe v_emag temp 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_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
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run 500
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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 = 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) = 8.154 | 8.154 | 8.154 Mbytes
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Step Time v_magnorm PotEng v_emag Temp TotEng
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0 0 0.010071723 -0.69133656 -0.69133656 0 -0.69133656
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50 0.01 0.0098309931 -1.3200811 -1.3200811 0 -1.3200811
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100 0.02 0.0095903925 -1.9446727 -1.9446727 0 -1.9446727
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150 0.03 0.0093489139 -2.5653446 -2.5653446 0 -2.5653446
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200 0.04 0.0091051407 -3.1824298 -3.1824298 0 -3.1824298
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250 0.05 0.0088575394 -3.7962506 -3.7962506 0 -3.7962506
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300 0.06 0.0086053184 -4.4070501 -4.4070501 0 -4.4070501
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350 0.07 0.0083490959 -5.0149813 -5.0149813 0 -5.0149813
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400 0.08 0.0080907742 -5.6201417 -5.6201417 0 -5.6201417
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450 0.09 0.0078327124 -6.222622 -6.222622 0 -6.222622
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500 0.1 0.0075768488 -6.8225497 -6.8225497 0 -6.8225497
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Loop time of 12.9141 on 1 procs for 500 steps with 5780 atoms
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Performance: 0.669 ns/day, 35.873 hours/ns, 38.717 timesteps/s
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100.0% CPU use with 1 MPI tasks x 1 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 | 3.1844 | 3.1844 | 3.1844 | 0.0 | 24.66
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.012542 | 0.012542 | 0.012542 | 0.0 | 0.10
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Output | 0.048014 | 0.048014 | 0.048014 | 0.0 | 0.37
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Modify | 9.6569 | 9.6569 | 9.6569 | 0.0 | 74.78
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Other | | 0.01233 | | | 0.10
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Nlocal: 5780 ave 5780 max 5780 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1065 ave 1065 max 1065 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: 92480 ave 92480 max 92480 min
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Histogram: 1 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: 0:00:12
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