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 = 2.8553126 2.8553126 2.8553126 Created orthogonal box = (0.0000000 -29.946771 0.0000000) to (36.677154 29.946771 6.9940589) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6680014 4.3558940 4.6627059 Created 657 atoms using lattice units in orthogonal box = (0.0000000 -29.946771 0.0000000) to (36.677154 29.946771 6.9940589) create_atoms CPU = 0.001 seconds 657 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6680014 4.3558940 4.6627059 Created 663 atoms using lattice units in orthogonal box = (0.0000000 -29.946771 0.0000000) to (36.677154 29.946771 6.9940589) create_atoms CPU = 0.001 seconds 663 atoms in group lower Displacing atoms ... 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 15 2 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 8.5 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_577453891941_005#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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 15 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 5.877 | 5.877 | 5.877 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2740.1388 0 -2740.1388 394211.73 82 0 -5251.8944 0 -5251.8944 6115.9864 Loop time of 2.7564 on 1 procs for 82 steps with 1319 atoms 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2740.13884762842 -5251.88944851959 -5251.89440626225 Force two-norm initial, final = 3907.0378 0.31007000 Force max component initial, final = 550.41413 0.16511599 Final line search alpha, max atom move = 1.0000000 0.16511599 Iterations, force evaluations = 82 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6951 | 2.6951 | 2.6951 | 0.0 | 97.77 Neigh | 0.036499 | 0.036499 | 0.036499 | 0.0 | 1.32 Comm | 0.013209 | 0.013209 | 0.013209 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01163 | | | 0.42 Nlocal: 1319.00 ave 1319 max 1319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973.00 ave 6973 max 6973 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: 297216.0 ave 297216 max 297216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297216 Ave neighs/atom = 225.33434 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 15 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 82 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.874 | 5.874 | 5.874 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82 0 -5251.8944 0 -5251.8944 6115.9864 15364.022 87 0 -5252.2025 0 -5252.2025 -11.877727 15419.788 Loop time of 0.123765 on 1 procs for 5 steps with 1319 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5251.89440626224 -5252.19783710187 -5252.20246900651 Force two-norm initial, final = 131.38376 0.98655271 Force max component initial, final = 111.83472 0.79212414 Final line search alpha, max atom move = 0.00010756572 8.5205404e-05 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12098 | 0.12098 | 0.12098 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047123 | 0.00047123 | 0.00047123 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002317 | | | 1.87 Nlocal: 1319.00 ave 1319 max 1319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973.00 ave 6973 max 6973 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: 297392.0 ave 297392 max 297392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297392 Ave neighs/atom = 225.46778 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 15 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 6.011 | 6.011 | 6.011 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5252.2025 0 -5252.2025 -11.877727 Loop time of 2.361e-06 on 1 procs for 0 steps with 1319 atoms 169.4% 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 | | 2.361e-06 | | |100.00 Nlocal: 1319.00 ave 1319 max 1319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6911.00 ave 6911 max 6911 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: 296448.0 ave 296448 max 296448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296448 Ave neighs/atom = 224.75208 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 15 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 6.011 | 6.011 | 6.011 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 -5252.2025 -5252.2025 36.733518 60.162103 6.9773877 -11.877727 -11.877727 -82.431293 18.086663 28.711449 2.250579 1464.5604 Loop time of 2.568e-06 on 1 procs for 0 steps with 1319 atoms 233.6% 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 | | 2.568e-06 | | |100.00 Nlocal: 1319.00 ave 1319 max 1319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6911.00 ave 6911 max 6911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 148224.0 ave 148224 max 148224 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 296448.0 ave 296448 max 296448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296448 Ave neighs/atom = 224.75208 Neighbor list builds = 0 Dangerous builds = 0 1319 -5252.20246900651 eV 2.25057900983725 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03