LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.8665046 2.8665046 2.8665046 Created orthogonal box = (0.0000000 -56.753895 0.0000000) to (34.754521 56.753895 7.0214736) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0192303 4.0538497 4.6809824 Created 1175 atoms using lattice units in orthogonal box = (0.0000000 -56.753895 0.0000000) to (34.754521 56.753895 7.0214736) create_atoms CPU = 0.005 seconds 1175 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0192303 4.0538497 4.6809824 Created 1181 atoms using lattice units in orthogonal box = (0.0000000 -56.753895 0.0000000) to (34.754521 56.753895 7.0214736) create_atoms CPU = 0.005 seconds 1181 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 38 3 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 2352 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_140444321607_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 38 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.186 | 5.186 | 5.186 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -31686.862 0 -31686.862 51273.256 52 0 -32602.856 0 -32602.856 7248.3259 Loop time of 3.76698 on 1 procs for 52 steps with 2352 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -31686.8621405842 -32602.8301592506 -32602.8561914941 Force two-norm initial, final = 666.83331 0.56079462 Force max component initial, final = 83.360897 0.10073903 Final line search alpha, max atom move = 1.0000000 0.10073903 Iterations, force evaluations = 52 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6694 | 3.6694 | 3.6694 | 0.0 | 97.41 Neigh | 0.058922 | 0.058922 | 0.058922 | 0.0 | 1.56 Comm | 0.015313 | 0.015313 | 0.015313 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02332 | | | 0.62 Nlocal: 2352.00 ave 2352 max 2352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6979.00 ave 6979 max 6979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151200.0 ave 151200 max 151200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151200 Ave neighs/atom = 64.285714 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 38 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.186 | 5.186 | 5.186 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -32602.856 0 -32602.856 7248.3259 27699.074 59 0 -32603.655 0 -32603.655 -184.11905 27817.67 Loop time of 0.363482 on 1 procs for 7 steps with 2352 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -32602.8561914941 -32603.6510284639 -32603.654712179 Force two-norm initial, final = 280.30573 5.6799821 Force max component initial, final = 268.95829 4.0184268 Final line search alpha, max atom move = 8.3402189e-05 0.00033514559 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35547 | 0.35547 | 0.35547 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013215 | 0.0013215 | 0.0013215 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006692 | | | 1.84 Nlocal: 2352.00 ave 2352 max 2352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6994.00 ave 6994 max 6994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151006.0 ave 151006 max 151006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151006 Ave neighs/atom = 64.203231 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 39 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.324 | 5.324 | 5.324 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -32603.655 0 -32603.655 -184.11905 Loop time of 6.104e-06 on 1 procs for 0 steps with 2352 atoms 196.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.104e-06 | | |100.00 Nlocal: 2352.00 ave 2352 max 2352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6994.00 ave 6994 max 6994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 150912.0 ave 150912 max 150912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150912 Ave neighs/atom = 64.163265 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 39 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.324 | 5.324 | 5.324 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -32603.655 -32603.655 34.715888 114.23732 7.014302 -184.11905 -184.11905 -231.18659 -151.27639 -169.89418 2.2448941 1236.3544 Loop time of 6.886e-06 on 1 procs for 0 steps with 2352 atoms 261.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.886e-06 | | |100.00 Nlocal: 2352.00 ave 2352 max 2352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6994.00 ave 6994 max 6994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75456.0 ave 75456 max 75456 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 150912.0 ave 150912 max 150912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150912 Ave neighs/atom = 64.163265 Neighbor list builds = 0 Dangerous builds = 0 2352 -32603.6547121791 eV 2.24489408627747 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04 Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions