forked from lijiext/lammps
136 lines
4.6 KiB
Groff
136 lines
4.6 KiB
Groff
LAMMPS (30 Oct 2019)
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# bcc iron in a 3d periodic box
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clear
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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 p
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# necessary for the serial algorithm (sametag)
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atom_modify map array
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lattice bcc 2.8665
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Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
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region box block 0.0 12.0 0.0 12.0 0.0 12.0
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create_box 1 box
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Created orthogonal box = (0 0 0) to (34.398 34.398 34.398)
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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 3456 atoms
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create_atoms CPU = 0.00166988 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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set group all spin 2.2 -1.0 0.0 0.0
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3456 settings made for spin
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velocity all create 100 4928459 rot yes dist gaussian
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pair_style hybrid/overlay eam/alloy spin/exchange 3.5 spin/dipole/long 8.0
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pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe
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pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841
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pair_coeff * * spin/dipole/long 8.0
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neighbor 0.1 bin
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neigh_modify every 10 check yes delay 20
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kspace_style ewald/dipole/spin 1.0e-4
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fix 1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 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 0.0 21
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fix 3 all nve/spin lattice moving
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timestep 0.0001
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# compute and output options
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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 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_style custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe 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_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
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run 100
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EwaldDipoleSpin initialization ...
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using 12-bit tables for long-range coulomb (../kspace.cpp:323)
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G vector (1/distance) = 0.324623
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estimated absolute RMS force accuracy = 9.55526e-84
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estimated relative force accuracy = 6.63576e-85
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KSpace vectors: actual max1d max3d = 2084 10 4630
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kxmax kymax kzmax = 10 10 10
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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 = 8.1
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ghost atom cutoff = 8.1
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binsize = 4.05, bins = 9 9 9
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3 neighbor lists, perpetual/occasional/extra = 3 0 0
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(1) pair eam/alloy, perpetual, half/full from (2)
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attributes: half, newton on
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pair build: halffull/newton
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stencil: none
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bin: none
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(2) 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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(3) pair spin/dipole/long, perpetual, copy from (2)
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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) = 30.07 | 30.07 | 30.07 Mbytes
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Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng
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0 0 -1 0 0 1 2.5872886e-37 -767.88567 -15175.39 -15130.729
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50 0.005 -1 4.3660916e-09 -2.1918692e-09 1 5.3480999e-10 -767.86847 -15173.766 -15130.738
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100 0.01 -1 9.9854966e-09 -4.2823677e-09 1 2.3267629e-09 -767.81917 -15169.178 -15130.762
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Loop time of 24.9345 on 1 procs for 100 steps with 3456 atoms
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Performance: 0.035 ns/day, 692.624 hours/ns, 4.011 timesteps/s
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100.0% CPU use with 1 MPI tasks x no 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 | 4.8022 | 4.8022 | 4.8022 | 0.0 | 19.26
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Kspace | 10.337 | 10.337 | 10.337 | 0.0 | 41.46
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.013856 | 0.013856 | 0.013856 | 0.0 | 0.06
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Output | 0.007138 | 0.007138 | 0.007138 | 0.0 | 0.03
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Modify | 9.7705 | 9.7705 | 9.7705 | 0.0 | 39.18
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Other | | 0.004077 | | | 0.02
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Nlocal: 3456 ave 3456 max 3456 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 7289 ave 7289 max 7289 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 290304 ave 290304 max 290304 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 580608 ave 580608 max 580608 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 580608
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Ave neighs/atom = 168
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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: 0:00:25
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