111 lines
4.2 KiB
Groff
111 lines
4.2 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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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 4 MPI processor grid
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reading atoms ...
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8192 atoms
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read_data CPU = 0.013634 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) = 8.961 | 9.047 | 9.29 Mbytes
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Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng
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0 0 0.0177864461018739 -36558.7284872997 -661.829206399894 1274.398774669 0 -36558.7284872997
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20 0.002 0.0177863981273124 -36558.7389378386 -661.839683504262 1259.94177798388 0.00986992629371963 -36558.7284878582
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40 0.004 0.0177864622701489 -36558.7684525586 -661.869582908114 1224.05908191331 0.0377451510479599 -36558.7284891308
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60 0.006 0.0177865625037858 -36558.8126238326 -661.915330472361 1184.24389640891 0.0794630890177406 -36558.72849071
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80 0.008 0.0177865898045059 -36558.8659241943 -661.972562439245 1152.05483020781 0.129803443061299 -36558.7284922226
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100 0.01 0.017786565190115 -36558.9229549058 -662.037138735432 1129.51495182843 0.183667434061771 -36558.7284933646
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Loop time of 4.35911 on 4 procs for 100 steps with 8192 atoms
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Performance: 0.198 ns/day, 121.086 hours/ns, 22.940 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 | 1.0924 | 1.1043 | 1.1117 | 0.7 | 25.33
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Neigh | 0.93575 | 0.94926 | 0.98325 | 2.0 | 21.78
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Comm | 0.044663 | 0.088288 | 0.11128 | 8.7 | 2.03
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Output | 0.64199 | 0.6587 | 0.67226 | 1.4 | 15.11
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Modify | 1.5412 | 1.5535 | 1.5706 | 0.9 | 35.64
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Other | | 0.005046 | | | 0.12
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Nlocal: 2048 ave 2061 max 2035 min
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Histogram: 1 0 0 1 0 0 1 0 0 1
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Nghost: 5765 ave 5778 max 5752 min
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Histogram: 1 0 0 1 0 0 1 0 0 1
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Neighs: 143360 ave 144262 max 142469 min
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Histogram: 1 0 0 1 0 0 1 0 0 1
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FullNghs: 286720 ave 288540 max 284900 min
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Histogram: 1 0 0 1 0 0 1 0 0 1
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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: 0:00:04
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