137 lines
5.7 KiB
Groff
137 lines
5.7 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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# 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: 1 vs. 4 (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 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 = 0.001 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) = 5.188 | 5.188 | 5.188 Mbytes
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Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng
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1000 0.1 0.0932563992120983 -2200.23506043087 -5.23510819573568 2608.1272233749 0 -2200.23506043087
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1020 0.102 0.0932564663999882 -2200.24431693996 -5.24438874845296 2636.89226887198 0.14350212264756 -2200.23506093648
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1040 0.104 0.0932565837400281 -2200.27026761822 -5.27068765273516 2646.08966888271 0.545814465748645 -2200.23506214179
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1060 0.106 0.0932567073488227 -2200.30841492456 -5.31025432590717 2627.27001685206 1.13721574991944 -2200.23506358486
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1080 0.108 0.0932567401022577 -2200.35339675946 -5.35874497805351 2585.24242001276 1.83458185842719 -2200.23506473925
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1100 0.11 0.0932566884738387 -2200.4008759633 -5.41289411525345 2540.00813568378 2.57067385759474 -2200.23506541119
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Loop time of 0.180477 on 4 procs for 100 steps with 500 atoms
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Performance: 4.787 ns/day, 5.013 hours/ns, 554.088 timesteps/s, 277.044 katom-step/s
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97.3% 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 | 0.033968 | 0.034363 | 0.035109 | 0.2 | 19.04
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Neigh | 0.035043 | 0.03728 | 0.040013 | 0.9 | 20.66
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Comm | 0.0049574 | 0.0073867 | 0.0089549 | 1.7 | 4.09
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Output | 0.021087 | 0.023594 | 0.026417 | 1.3 | 13.07
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Modify | 0.074785 | 0.07749 | 0.079892 | 0.7 | 42.94
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Other | | 0.0003627 | | | 0.20
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Nlocal: 125 ave 136 max 117 min
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Histogram: 1 0 1 0 1 0 0 0 0 1
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Nghost: 1387 ave 1395 max 1376 min
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Histogram: 1 0 0 0 0 1 0 1 0 1
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Neighs: 9125 ave 9972 max 8559 min
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Histogram: 1 0 1 1 0 0 0 0 0 1
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FullNghs: 18250 ave 19856 max 17082 min
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Histogram: 1 0 1 0 1 0 0 0 0 1
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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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