142 lines
6.1 KiB
Groff
142 lines
6.1 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 = 0.00111699 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 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 100 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 -2224.7591 0.20498788 100.03408 -4775.0671 -2218.3068
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50 0.005 0.028733807 -2224.6271 0.093798492 97.987469 -10540.61 -2218.3068
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100 0.01 0.028733815 -2224.1217 -0.12620081 90.153107 8107.9288 -2218.3068
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150 0.015 0.028733823 -2223.2984 -0.433762 77.388213 2482.6323 -2218.3068
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200 0.02 0.028733827 -2222.3037 -0.80329408 61.9663 1426.722 -2218.3068
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250 0.025 0.028733825 -2221.3495 -1.21118 47.173828 1010.1027 -2218.3068
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300 0.03 0.028733813 -2220.6532 -1.6389575 36.378126 789.93596 -2218.3068
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350 0.035 0.028733795 -2220.3656 -2.0724228 31.919862 648.39236 -2218.3068
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400 0.04 0.028733778 -2220.5225 -2.498882 34.352305 545.8856 -2218.3068
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450 0.045 0.02873377 -2221.0414 -2.9067963 42.396008 468.97305 -2218.3068
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500 0.05 0.02873377 -2221.7614 -3.2881407 53.559839 411.03247 -2218.3068
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550 0.055 0.028733775 -2222.5025 -3.6391769 65.048917 366.0991 -2218.3068
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600 0.06 0.028733784 -2223.1215 -3.9612604 74.645803 330.37583 -2218.3068
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650 0.065 0.028733794 -2223.5495 -4.2623843 81.281536 303.0489 -2218.3068
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700 0.07 0.028733802 -2223.795 -4.5550161 85.087649 283.0897 -2218.3068
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750 0.075 0.028733805 -2223.9222 -4.8523832 87.059996 267.48601 -2218.3068
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800 0.08 0.028733804 -2224.0176 -5.1656984 88.538724 253.94215 -2218.3068
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850 0.085 0.028733799 -2224.1506 -5.4981915 90.600346 242.22988 -2218.3068
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900 0.09 0.028733794 -2224.3425 -5.8400709 93.576582 232.32115 -2218.3068
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950 0.095 0.028733796 -2224.5674 -6.1746129 97.063173 222.64192 -2218.3068
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1000 0.1 0.028733805 -2224.7832 -6.4920444 100.40752 212.7708 -2218.3068
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Loop time of 4.1438 on 1 procs for 1000 steps with 500 atoms
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Performance: 2.085 ns/day, 11.511 hours/ns, 241.324 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 | 1.8846 | 1.8846 | 1.8846 | 0.0 | 45.48
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Neigh | 0.012244 | 0.012244 | 0.012244 | 0.0 | 0.30
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Comm | 0.033385 | 0.033385 | 0.033385 | 0.0 | 0.81
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Output | 0.014202 | 0.014202 | 0.014202 | 0.0 | 0.34
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Modify | 2.1938 | 2.1938 | 2.1938 | 0.0 | 52.94
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Other | | 0.005526 | | | 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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