LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-212-g01698ddc2e-modified) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) using 1 OpenMP thread(s) per MPI task # start a spin-lattice simulation from a data file units metal atom_style spin dimension 3 boundary p p p # necessary for the serial algorithm (sametag) atom_modify map array read_restart restart_hcp_cobalt.equil Reading restart file ... restart file = 4 Feb 2025, LAMMPS = 4 Feb 2025 WARNING: Restart file used different # of processors: 1 vs. 4 (src/read_restart.cpp:628) restoring atom style spin from restart orthogonal box = (0 0 0) to (12.5355 21.712123 20.470386) 1 by 2 by 2 MPI processor grid restoring pair style spin/exchange from restart 500 atoms read_restart CPU = 0.001 seconds # setting mass, mag. moments, and interactions mass 1 58.93 pair_style hybrid/overlay eam/alloy spin/exchange 4.0 pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567 neighbor 1.0 bin neigh_modify every 1 check no delay 0 fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 fix 2 all langevin/spin 0.0 0.0 21 fix 3 all nve/spin lattice moving timestep 0.0001 # define outputs compute out_mag all spin compute out_pe all pe compute out_ke all ke compute out_temp all temp variable magz equal c_out_mag[3] variable magnorm equal c_out_mag[4] variable emag equal c_out_mag[5] variable tmag equal c_out_mag[6] thermo 20 thermo_style custom step time v_magnorm pe v_emag v_tmag temp etotal thermo_modify format float %20.15g compute outsp all property/atom spx spy spz sp fmx fmy fmz 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] run 100 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - fix nve/spin command: doi:10.1016/j.jcp.2018.06.042 @article{tranchida2018massively, title={Massively Parallel Symplectic Algorithm for Coupled Magnetic Spin Dynamics and Molecular Dynamics}, author={Tranchida, J and Plimpton, S J and Thibaudeau, P and Thompson, A P}, journal={Journal of Computational Physics}, volume={372}, pages={406--425}, year={2018}, publisher={Elsevier} doi={10.1016/j.jcp.2018.06.042} } CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.499539 ghost atom cutoff = 7.499539 binsize = 3.7497695, bins = 4 6 6 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair eam/alloy, perpetual, half/full from (2) attributes: half, newton on, cut 7.499539 pair build: halffull/newton stencil: none bin: none (2) pair spin/exchange, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard 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) Per MPI rank memory allocation (min/avg/max) = 5.188 | 5.188 | 5.188 Mbytes Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng 1000 0.1 0.0932563992120983 -2200.23506043087 -5.23510819573568 2608.1272233749 0 -2200.23506043087 1020 0.102 0.0932564663999882 -2200.24431693996 -5.24438874845296 2636.89226887198 0.14350212264756 -2200.23506093648 1040 0.104 0.0932565837400281 -2200.27026761822 -5.27068765273516 2646.08966888271 0.545814465748645 -2200.23506214179 1060 0.106 0.0932567073488227 -2200.30841492456 -5.31025432590717 2627.27001685206 1.13721574991944 -2200.23506358486 1080 0.108 0.0932567401022577 -2200.35339675946 -5.35874497805351 2585.24242001276 1.83458185842719 -2200.23506473925 1100 0.11 0.0932566884738387 -2200.4008759633 -5.41289411525345 2540.00813568378 2.57067385759474 -2200.23506541119 Loop time of 0.180477 on 4 procs for 100 steps with 500 atoms Performance: 4.787 ns/day, 5.013 hours/ns, 554.088 timesteps/s, 277.044 katom-step/s 97.3% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033968 | 0.034363 | 0.035109 | 0.2 | 19.04 Neigh | 0.035043 | 0.03728 | 0.040013 | 0.9 | 20.66 Comm | 0.0049574 | 0.0073867 | 0.0089549 | 1.7 | 4.09 Output | 0.021087 | 0.023594 | 0.026417 | 1.3 | 13.07 Modify | 0.074785 | 0.07749 | 0.079892 | 0.7 | 42.94 Other | | 0.0003627 | | | 0.20 Nlocal: 125 ave 136 max 117 min Histogram: 1 0 1 0 1 0 0 0 0 1 Nghost: 1387 ave 1395 max 1376 min Histogram: 1 0 0 0 0 1 0 1 0 1 Neighs: 9125 ave 9972 max 8559 min Histogram: 1 0 1 1 0 0 0 0 0 1 FullNghs: 18250 ave 19856 max 17082 min Histogram: 1 0 1 0 1 0 0 0 0 1 Total # of neighbors = 73000 Ave neighs/atom = 146 Neighbor list builds = 100 Dangerous builds not checked Total wall time: 0:00:00