116 lines
4.4 KiB
Groff
116 lines
4.4 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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# start a spin-lattice simulation from a data file
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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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read_restart restart_hcp_cobalt.equil
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restoring atom style spin from restart
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orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704)
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1 by 2 by 2 MPI processor grid
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restoring pair style spin/exchange from restart
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500 atoms
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read_restart CPU = 0.00173593 secs
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# setting mass, mag. moments, and interactions
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mass 1 58.93
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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 0.3593 1.135028015e-05 1.064568567
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neighbor 1.0 bin
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neigh_modify every 1 check no delay 0
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fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
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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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# define outputs
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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 20
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thermo_style custom step time v_magnorm pe v_emag v_tmag temp etotal
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thermo_modify format float %20.15g
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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.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 100
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Neighbor list info ...
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update every 1 steps, delay 0 steps, check no
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 7.49954
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ghost atom cutoff = 7.49954
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binsize = 3.74977, bins = 4 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) = 7.324 | 7.324 | 7.324 Mbytes
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Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng
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1000 0 0.108317262557656 -2200.38241212182 -5.38245988668244 2538.4247868621 0 -2200.38241212182
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1020 0.002 0.108317316216432 -2200.39172132147 -5.39179331147409 2513.42945241007 0.14431996581917 -2200.38241256644
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1040 0.004 0.108317347939802 -2200.41811580574 -5.41854152831072 2478.87544274124 0.553516446104432 -2200.38241354532
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1060 0.006 0.108317342440309 -2200.45801216927 -5.45990063373049 2449.77218633122 1.17203801398165 -2200.38241476526
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1080 0.008 0.108317320345284 -2200.50688241767 -5.51245984623572 2427.2497145488 1.92968619968329 -2200.3824160902
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1100 0.01 0.10831728372281 -2200.55976028296 -5.57250070536486 2400.86059511731 2.74946919265255 -2200.38241728649
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Loop time of 0.405615 on 4 procs for 100 steps with 500 atoms
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Performance: 2.130 ns/day, 11.267 hours/ns, 246.539 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 | 0.075661 | 0.076798 | 0.077343 | 0.2 | 18.93
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Neigh | 0.063154 | 0.064974 | 0.066991 | 0.5 | 16.02
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Comm | 0.012538 | 0.013787 | 0.015151 | 0.8 | 3.40
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Output | 0.039155 | 0.040842 | 0.042502 | 0.6 | 10.07
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Modify | 0.20709 | 0.20883 | 0.21036 | 0.3 | 51.49
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Other | | 0.0003826 | | | 0.09
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Nlocal: 125 ave 127 max 122 min
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Histogram: 1 0 0 0 1 0 0 0 0 2
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Nghost: 1387 ave 1390 max 1385 min
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Histogram: 2 0 0 0 0 0 1 0 0 1
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Neighs: 9125 ave 9272 max 8945 min
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Histogram: 1 0 0 1 0 0 0 0 1 1
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FullNghs: 18250 ave 18542 max 17812 min
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Histogram: 1 0 0 0 1 0 0 0 0 2
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Total # of neighbors = 73000
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Ave neighs/atom = 146
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Neighbor list builds = 100
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Dangerous builds not checked
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Please see the log.cite file for references relevant to this simulation
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Total wall time: 0:00:00
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