143 lines
5.9 KiB
Groff
143 lines
5.9 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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# fcc nickel 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 fcc 3.524
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Lattice spacing in x,y,z = 3.524 3.524 3.524
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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 (17.62 17.62 17.62)
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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 500 atoms
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create_atoms CPU = 0.000916958 secs
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# setting mass, mag. moments, and interactions for cobalt
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mass 1 58.69
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set group all spin/random 31 0.63
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500 settings made for spin/random
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#set group all spin 0.63 0.0 0.0 1.0
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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 4.0
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pair_coeff * * eam/alloy Ni99.eam.alloy Ni
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pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475
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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 -0.0001 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 zeeman 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 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 v_tmag 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 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
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run 1000
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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 = 5.90375
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ghost atom cutoff = 5.90375
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binsize = 2.95187, bins = 6 6 6
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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) = 7.885 | 7.885 | 7.885 Mbytes
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Step Time v_magnorm PotEng v_emag Temp v_tmag TotEng
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0 0 0.028733803 -2224.7478 0.21626519 100.03408 -4301.853 -2218.2955
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50 0.005 0.028732018 -2224.6158 0.10507552 97.987527 -8506.178 -2218.2955
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100 0.01 0.028730353 -2224.1105 -0.11492231 90.153208 9821.9545 -2218.2955
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150 0.015 0.028729179 -2223.2871 -0.42247044 77.388252 2612.6762 -2218.2955
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200 0.02 0.028730623 -2222.2924 -0.79199024 61.966499 1465.6684 -2218.2955
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250 0.025 0.02873338 -2221.3383 -1.199896 47.175023 1028.0909 -2218.2955
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300 0.03 0.028732667 -2220.6421 -1.6277461 36.381371 800.14526 -2218.2955
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350 0.035 0.028726646 -2220.3547 -2.0613125 31.92537 654.96081 -2218.2955
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400 0.04 0.028719587 -2220.5116 -2.4878332 34.358607 550.47697 -2218.2955
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450 0.045 0.028713837 -2221.0303 -2.8957078 42.400515 472.35844 -2218.2955
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500 0.05 0.028707813 -2221.7502 -3.2769128 53.560569 413.68656 -2218.2955
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550 0.055 0.028706758 -2222.4909 -3.627757 65.045564 368.28172 -2218.2955
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600 0.06 0.02871485 -2223.1098 -3.9496387 74.639348 332.20637 -2218.2955
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650 0.065 0.028726143 -2223.5376 -4.2505578 81.273271 304.61479 -2218.2954
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700 0.07 0.028732341 -2223.7831 -4.5429323 85.078158 284.47251 -2218.2954
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750 0.075 0.028732637 -2223.9102 -4.8399235 87.049135 268.76484 -2218.2954
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800 0.08 0.028731303 -2224.0055 -5.1527352 88.526667 255.14878 -2218.2954
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850 0.085 0.028728379 -2224.1384 -5.4846326 90.587963 243.32753 -2218.2954
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900 0.09 0.028721628 -2224.3304 -5.8258679 93.565089 233.2995 -2218.2954
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950 0.095 0.028715574 -2224.5555 -6.1597678 97.054035 223.54492 -2218.2954
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1000 0.1 0.02871582 -2224.7714 -6.4766454 100.40218 213.59853 -2218.2954
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Loop time of 4.15073 on 1 procs for 1000 steps with 500 atoms
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Performance: 2.082 ns/day, 11.530 hours/ns, 240.921 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 | 1.8514 | 1.8514 | 1.8514 | 0.0 | 44.60
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Neigh | 0.012244 | 0.012244 | 0.012244 | 0.0 | 0.29
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Comm | 0.032971 | 0.032971 | 0.032971 | 0.0 | 0.79
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Output | 0.027815 | 0.027815 | 0.027815 | 0.0 | 0.67
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Modify | 2.2209 | 2.2209 | 2.2209 | 0.0 | 53.51
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Other | | 0.005408 | | | 0.13
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Nlocal: 500 ave 500 max 500 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1956 ave 1956 max 1956 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 19500 ave 19500 max 19500 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 39000 ave 39000 max 39000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 39000
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Ave neighs/atom = 78
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Neighbor list builds = 7
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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: 0:00:04
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