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 units metal dimension 3 boundary p p p atom_style spin # necessary for the serial algorithm (sametag) atom_modify map array read_data Norm_randXY_8x8x32.data Reading data file ... orthogonal box = (0 0 0) to (15 28.32 13.68) 2 by 2 by 1 MPI processor grid reading atoms ... 1024 atoms reading velocities ... 1024 velocities read_data CPU = 0.004 seconds replicate 1 1 2 Replication is creating a 1x1x2 = 2 times larger system... orthogonal box = (0 0 0) to (15 28.32 27.36) 1 by 2 by 2 MPI processor grid 2048 atoms replicate CPU = 0.002 seconds 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 0.0446928 0.003496 1.4885 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 and computes 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 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] #dump_modify 1 sort id 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 = 5 8 8 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 Per MPI rank memory allocation (min/avg/max) = 5.812 | 5.812 | 5.812 Mbytes Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng 0 0 0.995669431555328 116726.359107923 -852.39231287395 34.9207785637843 0 116726.359107923 20 0.002 0.995669419512638 70905.5692199804 -849.222502855646 34.6474282239503 172820.122483292 116632.998844479 40 0.004 0.995669419108591 71221.2391285209 -848.368412494784 34.97611050919 171555.103335676 116613.950357875 60 0.006 0.99566940895435 69647.7523345112 -845.585157291247 36.1001312564486 177502.681560664 116614.166098104 80 0.008 0.995669417344697 107415.560454912 -846.200874451992 37.9776090859263 35031.4099596403 116684.714477941 100 0.01 0.995669427709463 63849.6798245944 -836.341678212079 39.6809090980074 199492.565591024 116634.518317902 Loop time of 0.991506 on 4 procs for 100 steps with 2048 atoms Performance: 0.871 ns/day, 27.542 hours/ns, 100.857 timesteps/s, 206.554 katom-step/s 99.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31016 | 0.31287 | 0.31496 | 0.3 | 31.56 Neigh | 0.21999 | 0.22957 | 0.23793 | 1.7 | 23.15 Comm | 0.015231 | 0.025975 | 0.036137 | 6.0 | 2.62 Output | 0.00012037 | 0.00014855 | 0.0001849 | 0.0 | 0.01 Modify | 0.4213 | 0.42166 | 0.42201 | 0.0 | 42.53 Other | | 0.001272 | | | 0.13 Nlocal: 512 ave 521 max 503 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 4112 ave 4121 max 4103 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 78736 ave 80265 max 77207 min Histogram: 2 0 0 0 0 0 0 0 0 2 FullNghs: 157472 ave 160276 max 154668 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 629888 Ave neighs/atom = 307.5625 Neighbor list builds = 100 Dangerous builds not checked Total wall time: 0:00:01