137 lines
5.7 KiB
Groff
137 lines
5.7 KiB
Groff
LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-209-g9c494d0a25-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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# 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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Reading restart file ...
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restart file = 4 Feb 2025, LAMMPS = 4 Feb 2025
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WARNING: Restart file used different # of processors: 4 vs. 1 (src/read_restart.cpp:628)
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restoring atom style spin from restart
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orthogonal box = (0 0 0) to (12.5355 21.712123 20.470386)
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1 by 1 by 1 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 = 0.001 seconds
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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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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 = 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, 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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WARNING: Dump 100 includes no atom IDs and is not sorted by ID. This may complicate post-processing tasks or visualization (src/dump.cpp:220)
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Per MPI rank memory allocation (min/avg/max) = 5.255 | 5.255 | 5.255 Mbytes
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Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng
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1000 0.1 0.108329626151838 -2200.38234464056 -5.38239240501934 2538.4004919406 0 -2200.38234464056
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1020 0.102 0.108329682386499 -2200.39166154869 -5.39173355873446 2513.35505416838 0.14443948124536 -2200.38234508481
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1040 0.104 0.108329779277802 -2200.41807807023 -5.41850411117855 2478.80774498816 0.553977603827987 -2200.38234606476
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1060 0.106 0.10832983679925 -2200.45800593865 -5.45989595459997 2449.72742607971 1.1729875955989 -2200.38234728585
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1080 0.108 0.108329813608032 -2200.50691109393 -5.5124931569671 2427.22111176668 1.93117695188971 -2200.38234861173
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1100 0.11 0.108329744840252 -2200.5598219415 -5.57257298837707 2400.88858161056 2.75147127466091 -2200.38234980911
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Loop time of 0.469378 on 1 procs for 100 steps with 500 atoms
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Performance: 1.841 ns/day, 13.038 hours/ns, 213.048 timesteps/s, 106.524 katom-step/s
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99.2% 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 | 0.12016 | 0.12016 | 0.12016 | 0.0 | 25.60
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Neigh | 0.1469 | 0.1469 | 0.1469 | 0.0 | 31.30
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Comm | 0.0045348 | 0.0045348 | 0.0045348 | 0.0 | 0.97
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Output | 0.071711 | 0.071711 | 0.071711 | 0.0 | 15.28
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Modify | 0.12549 | 0.12549 | 0.12549 | 0.0 | 26.74
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Other | | 0.0005849 | | | 0.12
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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: 2534 ave 2534 max 2534 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 36500 ave 36500 max 36500 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 73000 ave 73000 max 73000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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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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Total wall time: 0:00:00
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