forked from lijiext/lammps
111 lines
4.3 KiB
Groff
111 lines
4.3 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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units metal
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dimension 3
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boundary p p p
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atom_style spin
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# necessary for the serial algorithm (sametag)
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atom_modify map array
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read_data Norm_randXY_8x8x32.data
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orthogonal box = (0 0 0) to (28.32 28.32 113.28)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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8192 atoms
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read_data CPU = 0.022048 secs
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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 0.0446928 0.003496 1.4885
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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 and computes
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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 1 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 = 8 8 31
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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) = 19.99 | 19.99 | 19.99 Mbytes
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Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng
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0 0 0.0177864461018737 -36558.7284872918 -661.829206399896 1274.398774669 0 -36558.7284872918
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20 0.002 0.0177864377256184 -36558.7389378387 -661.839683504936 1259.94171978912 0.00986992693139795 -36558.7284878577
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40 0.004 0.017786472977471 -36558.7684525639 -661.869582914286 1224.05894016152 0.0377451568363827 -36558.7284891299
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60 0.006 0.0177865119543331 -36558.8126238543 -661.915330492427 1184.24369688088 0.0794631076347515 -36558.728490712
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80 0.008 0.0177865172048059 -36558.8659242367 -661.972562482488 1152.05459929593 0.129803482511904 -36558.7284922233
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100 0.01 0.0177865063752424 -36558.9229549739 -662.037138807935 1129.51470280479 0.183667498513087 -36558.7284933644
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Loop time of 14.3276 on 1 procs for 100 steps with 8192 atoms
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Performance: 0.060 ns/day, 397.988 hours/ns, 6.980 timesteps/s
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99.7% 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 | 4.0409 | 4.0409 | 4.0409 | 0.0 | 28.20
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Neigh | 3.6219 | 3.6219 | 3.6219 | 0.0 | 25.28
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Comm | 0.055327 | 0.055327 | 0.055327 | 0.0 | 0.39
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Output | 2.4259 | 2.4259 | 2.4259 | 0.0 | 16.93
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Modify | 4.1688 | 4.1688 | 4.1688 | 0.0 | 29.10
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Other | | 0.01477 | | | 0.10
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Nlocal: 8192 ave 8192 max 8192 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 14621 ave 14621 max 14621 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 573440 ave 573440 max 573440 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 1.14688e+06 ave 1.14688e+06 max 1.14688e+06 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 1146880
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Ave neighs/atom = 140
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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: 0:00:14
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