137 lines
5.5 KiB
Groff
137 lines
5.5 KiB
Groff
LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-212-g01698ddc2e-modified)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
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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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Reading data file ...
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orthogonal box = (0 0 0) to (15 28.32 13.68)
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2 by 2 by 1 MPI processor grid
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reading atoms ...
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1024 atoms
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reading velocities ...
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1024 velocities
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read_data CPU = 0.004 seconds
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replicate 1 1 2
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Replication is creating a 1x1x2 = 2 times larger system...
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orthogonal box = (0 0 0) to (15 28.32 27.36)
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1 by 2 by 2 MPI processor grid
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2048 atoms
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replicate CPU = 0.002 seconds
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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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#dump_modify 1 sort id
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run 100
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CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
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Your simulation uses code contributions which should be cited:
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- fix nve/spin command: doi:10.1016/j.jcp.2018.06.042
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@article{tranchida2018massively,
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title={Massively Parallel Symplectic Algorithm for Coupled Magnetic Spin Dynamics and Molecular Dynamics},
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author={Tranchida, J and Plimpton, S J and Thibaudeau, P and Thompson, A P},
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journal={Journal of Computational Physics},
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volume={372},
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pages={406--425},
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year={2018},
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publisher={Elsevier}
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doi={10.1016/j.jcp.2018.06.042}
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}
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CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
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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 = 7.499539
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ghost atom cutoff = 7.499539
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binsize = 3.7497695, bins = 5 8 8
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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, cut 7.499539
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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) = 5.812 | 5.812 | 5.812 Mbytes
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Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng
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0 0 0.995669431555328 116726.359107923 -852.39231287395 34.9207785637843 0 116726.359107923
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20 0.002 0.995669419512638 70905.5692199804 -849.222502855646 34.6474282239503 172820.122483292 116632.998844479
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40 0.004 0.995669419108591 71221.2391285209 -848.368412494784 34.97611050919 171555.103335676 116613.950357875
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60 0.006 0.99566940895435 69647.7523345112 -845.585157291247 36.1001312564486 177502.681560664 116614.166098104
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80 0.008 0.995669417344697 107415.560454912 -846.200874451992 37.9776090859263 35031.4099596403 116684.714477941
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100 0.01 0.995669427709463 63849.6798245944 -836.341678212079 39.6809090980074 199492.565591024 116634.518317902
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Loop time of 0.991506 on 4 procs for 100 steps with 2048 atoms
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Performance: 0.871 ns/day, 27.542 hours/ns, 100.857 timesteps/s, 206.554 katom-step/s
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99.0% 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 | 0.31016 | 0.31287 | 0.31496 | 0.3 | 31.56
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Neigh | 0.21999 | 0.22957 | 0.23793 | 1.7 | 23.15
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Comm | 0.015231 | 0.025975 | 0.036137 | 6.0 | 2.62
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Output | 0.00012037 | 0.00014855 | 0.0001849 | 0.0 | 0.01
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Modify | 0.4213 | 0.42166 | 0.42201 | 0.0 | 42.53
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Other | | 0.001272 | | | 0.13
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Nlocal: 512 ave 521 max 503 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Nghost: 4112 ave 4121 max 4103 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Neighs: 78736 ave 80265 max 77207 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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FullNghs: 157472 ave 160276 max 154668 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Total # of neighbors = 629888
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Ave neighs/atom = 307.5625
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Neighbor list builds = 100
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Dangerous builds not checked
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Total wall time: 0:00:01
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