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 -30.064154 0.0000000) to (36.820918 30.064154 7.0214736) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6862987 4.3729678 4.6809824 Created 657 atoms using lattice units in orthogonal box = (0.0000000 -30.064154 0.0000000) to (36.820918 30.064154 7.0214736) create_atoms CPU = 0.004 seconds 657 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6862987 4.3729678 4.6809824 Created 663 atoms using lattice units in orthogonal box = (0.0000000 -30.064154 0.0000000) to (36.820918 30.064154 7.0214736) create_atoms CPU = 0.003 seconds 663 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 = 13 21 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 1 atoms, new total = 1319 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 = 13 21 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) = 4.596 | 4.596 | 4.596 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -17228.517 0 -17228.517 106711.91 70 0 -18261.699 0 -18261.699 9124.2733 Loop time of 2.5895 on 1 procs for 70 steps with 1319 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 = -17228.5171813856 -18261.683664883 -18261.6993569706 Force two-norm initial, final = 685.55165 0.41592168 Force max component initial, final = 90.029783 0.10447744 Final line search alpha, max atom move = 1.0000000 0.10447744 Iterations, force evaluations = 70 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5107 | 2.5107 | 2.5107 | 0.0 | 96.96 Neigh | 0.049007 | 0.049007 | 0.049007 | 0.0 | 1.89 Comm | 0.011656 | 0.011656 | 0.011656 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01815 | | | 0.70 Nlocal: 1319.00 ave 1319 max 1319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4371.00 ave 4371 max 4371 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: 85562.0 ave 85562 max 85562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85562 Ave neighs/atom = 64.868840 Neighbor list builds = 3 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 = 13 21 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 : 70 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70 0 -18261.699 0 -18261.699 9124.2733 15545.399 76 0 -18262.269 0 -18262.269 121.63944 15626.232 Loop time of 0.223915 on 1 procs for 6 steps with 1319 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -18261.6993569706 -18262.2623075423 -18262.2692305048 Force two-norm initial, final = 191.17646 2.3939983 Force max component initial, final = 157.02790 1.7582488 Final line search alpha, max atom move = 8.0390856e-05 0.00014134713 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21839 | 0.21839 | 0.21839 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00095179 | 0.00095179 | 0.00095179 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004572 | | | 2.04 Nlocal: 1319.00 ave 1319 max 1319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4591.00 ave 4591 max 4591 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: 85144.0 ave 85144 max 85144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85144 Ave neighs/atom = 64.551933 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 = 13 21 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) = 4.736 | 4.736 | 4.736 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -18262.269 0 -18262.269 121.63944 Loop time of 8.079e-06 on 1 procs for 0 steps with 1319 atoms 160.9% 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 | | 8.079e-06 | | |100.00 Nlocal: 1319.00 ave 1319 max 1319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4585.00 ave 4585 max 4585 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: 84992.0 ave 84992 max 84992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84992 Ave neighs/atom = 64.436694 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 = 13 21 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) = 4.736 | 4.736 | 4.736 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 -18262.269 -18262.269 36.915085 60.45616 7.0018021 121.63944 121.63944 32.419601 181.25835 151.24038 2.28202 1435.8811 Loop time of 8.008e-06 on 1 procs for 0 steps with 1319 atoms 237.3% 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 | | 8.008e-06 | | |100.00 Nlocal: 1319.00 ave 1319 max 1319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4585.00 ave 4585 max 4585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42496.0 ave 42496 max 42496 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 84992.0 ave 84992 max 84992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84992 Ave neighs/atom = 64.436694 Neighbor list builds = 0 Dangerous builds = 0 1319 -18262.2692305048 eV 2.28201999554277 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03 Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions