forked from lijiext/lammps
140 lines
4.8 KiB
Groff
140 lines
4.8 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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# bcc iron in a 3d periodic box
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clear
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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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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 2 by 2 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 = 0.000773907 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:332)
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G vector (1/distance) = 0.324623
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estimated absolute RMS force accuracy = 2.94041e-64
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estimated relative force accuracy = 2.042e-65
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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) = 25.89 | 25.89 | 25.89 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 3.5107565e-37 -383.94283 -15175.635 -15130.974
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50 0.005 -1 4.3196054e-09 -2.1966927e-09 1 5.1723249e-10 -383.93411 -15174.026 -15130.974
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100 0.01 -1 9.7636345e-09 -4.3236965e-09 1 2.2448849e-09 -383.90908 -15169.479 -15130.974
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Loop time of 7.03264 on 4 procs for 100 steps with 3456 atoms
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Performance: 0.123 ns/day, 195.351 hours/ns, 14.219 timesteps/s
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99.9% CPU use with 4 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 | 1.1743 | 1.207 | 1.2416 | 2.2 | 17.16
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Kspace | 2.6173 | 2.6542 | 2.7273 | 2.7 | 37.74
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.042837 | 0.11362 | 0.1882 | 16.9 | 1.62
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Output | 0.0018778 | 0.0018882 | 0.0019088 | 0.0 | 0.03
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Modify | 3.0484 | 3.0535 | 3.0606 | 0.3 | 43.42
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Other | | 0.002387 | | | 0.03
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Nlocal: 864 ave 864 max 864 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 3785 ave 3785 max 3785 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 72576 ave 72576 max 72576 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 145152 ave 145152 max 145152 min
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Histogram: 4 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: 0:00:07
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