145 lines
6.2 KiB
Groff
145 lines
6.2 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 cobalt 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 3.54
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Lattice spacing in x,y,z = 3.54 3.54 3.54
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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 (17.7 17.7 17.7)
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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 500 atoms
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create_atoms CPU = 0.000688791 secs
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# setting mass, mag. moments, and interactions for fcc cobalt
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mass 1 58.93
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#set group all spin/random 31 1.72
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set group all spin 1.72 0.0 0.0 1.0
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500 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 4.0
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pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
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pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
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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 1.0 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_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_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
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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 = 6.59954
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ghost atom cutoff = 6.59954
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binsize = 3.29977, 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) = 5.664 | 5.664 | 5.664 Mbytes
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Step Time v_magx v_magy v_magnorm PotEng v_emag Temp TotEng
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0 0 0 0 1 -2285.0679 -94.095041 100.00543 -2278.6175
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50 0.005 0 0 1 -2284.7564 -94.094967 95.176149 -2278.6175
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100 0.01 0 0 1 -2283.8977 -94.094606 81.863661 -2278.6175
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150 0.015 0 0 1 -2282.7006 -94.09362 63.303924 -2278.6175
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200 0.02 0 0 1 -2281.452 -94.091648 43.94572 -2278.6174
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250 0.025 0 0 1 -2280.4374 -94.08853 28.216468 -2278.6174
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300 0.03 0 0 1 -2279.859 -94.084466 19.248729 -2278.6174
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350 0.035 0 0 1 -2279.78 -94.080048 18.024631 -2278.6174
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400 0.04 0 0 1 -2280.1196 -94.076134 23.288369 -2278.6174
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450 0.045 0 0 1 -2280.697 -94.073612 32.240137 -2278.6175
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500 0.05 0 0 1 -2281.305 -94.073124 41.666374 -2278.6175
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550 0.055 0 0 1 -2281.7792 -94.074853 49.019175 -2278.6175
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600 0.06 0 0 1 -2282.0409 -94.078438 53.075365 -2278.6175
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650 0.065 0 0 1 -2282.1031 -94.083056 54.040647 -2278.6175
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700 0.07 0 0 1 -2282.0468 -94.087642 53.167271 -2278.6175
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750 0.075 0 0 1 -2281.9765 -94.09119 52.076935 -2278.6174
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800 0.08 0 0 1 -2281.9742 -94.093023 52.041607 -2278.6174
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850 0.085 0 0 1 -2282.0669 -94.09296 53.478909 -2278.6174
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900 0.09 0 0 1 -2282.2193 -94.091331 55.842481 -2278.6175
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950 0.095 0 0 1 -2282.354 -94.088827 57.930866 -2278.6175
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1000 0.1 0 0 1 -2282.3885 -94.086262 58.464579 -2278.6175
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Loop time of 2.75 on 4 procs for 1000 steps with 500 atoms
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Performance: 3.142 ns/day, 7.639 hours/ns, 363.637 timesteps/s
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99.7% 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 | 0.57529 | 0.60652 | 0.63664 | 3.2 | 22.06
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Neigh | 0.0026889 | 0.0029447 | 0.0030761 | 0.3 | 0.11
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Comm | 0.10943 | 0.14471 | 0.17847 | 7.5 | 5.26
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Output | 0.00045419 | 0.00050056 | 0.00060511 | 0.0 | 0.02
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Modify | 1.9865 | 1.9926 | 1.998 | 0.3 | 72.46
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Other | | 0.002738 | | | 0.10
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Nlocal: 125 ave 132 max 116 min
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Histogram: 1 0 0 0 0 1 1 0 0 1
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Nghost: 1099 ave 1108 max 1092 min
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Histogram: 1 0 0 1 1 0 0 0 0 1
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Neighs: 6033 ave 6372 max 5495 min
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Histogram: 1 0 0 0 0 0 0 2 0 1
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FullNghs: 12066 ave 12964 max 10977 min
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Histogram: 1 0 0 0 0 1 1 0 0 1
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Total # of neighbors = 48264
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Ave neighs/atom = 96.528
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Neighbor list builds = 6
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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: 0:00:02
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