forked from lijiext/lammps
162 lines
8.9 KiB
Groff
162 lines
8.9 KiB
Groff
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LAMMPS (30 Apr 2019)
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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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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 5.0 0.0 5.0 0.0 5.0
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create_box 1 box
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Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325)
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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 250 atoms
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create_atoms CPU = 0.0527296 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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250 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
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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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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 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 yes
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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 100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
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run 2000
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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 = 5.77337
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ghost atom cutoff = 5.77337
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binsize = 2.88668, bins = 5 5 5
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2 neighbor lists, perpetual/occasional/extra = 2 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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Per MPI rank memory allocation (min/avg/max) = 7.319 | 7.319 | 7.319 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 0 -55.58269 -1125.5827 -1122.364
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50 0.005 -1 0 0 1 0 -55.581417 -1125.4672 -1122.364
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100 0.01 -1 0 0 1 0 -55.577759 -1125.1389 -1122.364
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150 0.015 -1 0 0 1 0 -55.57219 -1124.6538 -1122.364
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200 0.02 -1 0 0 1 0 -55.565438 -1124.099 -1122.364
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250 0.025 -1 0 0 1 0 -55.558379 -1123.5779 -1122.364
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300 0.03 -1 0 0 1 0 -55.551886 -1123.1862 -1122.364
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350 0.035 -1 0 0 1 0 -55.546675 -1122.9858 -1122.364
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400 0.04 -1 0 0 1 0 -55.543187 -1122.9869 -1122.364
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450 0.045 -1 0 0 1 0 -55.54154 -1123.1498 -1122.364
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500 0.05 -1 0 0 1 0 -55.541574 -1123.4037 -1122.364
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550 0.055 -1 0 0 1 0 -55.542941 -1123.672 -1122.364
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600 0.06 -1 0 0 1 0 -55.545209 -1123.8931 -1122.364
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650 0.065 -1 0 0 1 0 -55.547951 -1124.0315 -1122.364
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700 0.07 -1 0 0 1 0 -55.550801 -1124.0798 -1122.364
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750 0.075 -1 0 0 1 0 -55.553483 -1124.0546 -1122.364
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800 0.08 -1 0 0 1 0 -55.555816 -1123.9877 -1122.364
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850 0.085 -1 0 0 1 0 -55.557706 -1123.916 -1122.364
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900 0.09 -1 0 0 1 0 -55.55913 -1123.8714 -1122.364
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950 0.095 -1 0 0 1 0 -55.560111 -1123.8726 -1122.364
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1000 0.1 -1 0 0 1 0 -55.560705 -1123.9215 -1122.364
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1050 0.105 -1 0 0 1 0 -55.560979 -1124.0049 -1122.364
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1100 0.11 -1 0 0 1 0 -55.561005 -1124.0998 -1122.364
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1150 0.115 -1 0 0 1 0 -55.560847 -1124.1802 -1122.364
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1200 0.12 -1 0 0 1 0 -55.560562 -1124.2247 -1122.364
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1250 0.125 -1 0 0 1 0 -55.560199 -1124.2224 -1122.364
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1300 0.13 -1 0 0 1 0 -55.559804 -1124.1752 -1122.364
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1350 0.135 -1 0 0 1 0 -55.559416 -1124.0977 -1122.364
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1400 0.14 -1 0 0 1 0 -55.559073 -1124.0124 -1122.364
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1450 0.145 -1 0 0 1 0 -55.558803 -1123.9437 -1122.364
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1500 0.15 -1 0 0 1 0 -55.558617 -1123.9107 -1122.364
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1550 0.155 -1 0 0 1 0 -55.558503 -1123.9224 -1122.364
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1600 0.16 -1 0 0 1 0 -55.558425 -1123.9749 -1122.364
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1650 0.165 -1 0 0 1 0 -55.558323 -1124.0529 -1122.364
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1700 0.17 -1 0 0 1 0 -55.558122 -1124.1331 -1122.364
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1750 0.175 -1 0 0 1 0 -55.557751 -1124.1899 -1122.364
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1800 0.18 -1 0 0 1 0 -55.557157 -1124.2023 -1122.364
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1850 0.185 -1 0 0 1 0 -55.556326 -1124.1592 -1122.364
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1900 0.19 -1 0 0 1 0 -55.555301 -1124.0633 -1122.364
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1950 0.195 -1 0 0 1 0 -55.554178 -1123.9313 -1122.364
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2000 0.2 -1 0 0 1 0 -55.553099 -1123.7904 -1122.364
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Loop time of 254.052 on 1 procs for 2000 steps with 250 atoms
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Performance: 0.068 ns/day, 352.850 hours/ns, 7.872 timesteps/s
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99.5% 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 | 60.584 | 60.584 | 60.584 | 0.0 | 23.85
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Neigh | 0.34793 | 0.34793 | 0.34793 | 0.0 | 0.14
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Comm | 1.9994 | 1.9994 | 1.9994 | 0.0 | 0.79
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Output | 126.24 | 126.24 | 126.24 | 0.0 | 49.69
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Modify | 64.475 | 64.475 | 64.475 | 0.0 | 25.38
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Other | | 0.4024 | | | 0.16
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Nlocal: 250 ave 250 max 250 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1419 ave 1419 max 1419 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 7878 ave 7878 max 7878 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 15756 ave 15756 max 15756 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 15756
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Ave neighs/atom = 63.024
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Neighbor list builds = 12
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Dangerous builds = 0
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# min_style spin
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# min_modify alpha_damp 1.0 discrete_factor 10
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# minimize 1.0e-16 1.0e-16 10000 10000
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Please see the log.cite file for references relevant to this simulation
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Total wall time: 0:04:16
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