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 = 2.8669669 2.8669669 2.8669669 Created orthogonal box = (0.0000000 -45.149041 0.0000000) to (27.648028 45.149041 7.0226061) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4593594 4.3692620 4.6817374 Created 742 atoms using lattice units in orthogonal box = (0.0000000 -45.149041 0.0000000) to (27.648028 45.149041 7.0226061) create_atoms CPU = 0.001 seconds 742 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4593594 4.3692620 4.6817374 Created 748 atoms using lattice units in orthogonal box = (0.0000000 -45.149041 0.0000000) to (27.648028 45.149041 7.0226061) create_atoms CPU = 0.002 seconds 748 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 24 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1490 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_715003088863_000#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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.524 | 5.524 | 5.524 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5775.1234 0 -5775.1234 31643.524 184 0 -5999.647 0 -5999.647 -67098.016 Loop time of 4.08781 on 1 procs for 184 steps with 1490 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5775.12342637753 -5999.64123256318 -5999.64696080604 Force two-norm initial, final = 344.26951 0.23157124 Force max component initial, final = 85.943500 0.065694179 Final line search alpha, max atom move = 0.81080139 0.053264932 Iterations, force evaluations = 184 358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.016 | 4.016 | 4.016 | 0.0 | 98.24 Neigh | 0.02113 | 0.02113 | 0.02113 | 0.0 | 0.52 Comm | 0.025547 | 0.025547 | 0.025547 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02513 | | | 0.61 Nlocal: 1490.00 ave 1490 max 1490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7048.00 ave 7048 max 7048 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: 236178.0 ave 236178 max 236178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 236178 Ave neighs/atom = 158.50872 Neighbor list builds = 1 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.524 | 5.524 | 5.524 Mbytes Step Temp E_pair E_mol TotEng Press Volume 184 0 -5999.647 0 -5999.647 -67098.016 17532.385 222 0 -6025.7336 0 -6025.7336 476.86757 16407.897 Loop time of 0.554838 on 1 procs for 38 steps with 1490 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5999.64696080605 -6025.73059290534 -6025.73359517103 Force two-norm initial, final = 1288.1990 12.081895 Force max component initial, final = 879.74985 9.3563447 Final line search alpha, max atom move = 0.00024935684 0.0023330686 Iterations, force evaluations = 38 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49495 | 0.49495 | 0.49495 | 0.0 | 89.21 Neigh | 0.042281 | 0.042281 | 0.042281 | 0.0 | 7.62 Comm | 0.0029476 | 0.0029476 | 0.0029476 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01466 | | | 2.64 Nlocal: 1490.00 ave 1490 max 1490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7266.00 ave 7266 max 7266 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: 246794.0 ave 246794 max 246794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246794 Ave neighs/atom = 165.63356 Neighbor list builds = 2 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.664 | 5.664 | 5.664 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6025.7336 0 -6025.7336 476.86757 Loop time of 2.004e-06 on 1 procs for 0 steps with 1490 atoms 149.7% 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 | | 2.004e-06 | | |100.00 Nlocal: 1490.00 ave 1490 max 1490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7269.00 ave 7269 max 7269 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: 246942.0 ave 246942 max 246942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246942 Ave neighs/atom = 165.73289 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.664 | 5.664 | 5.664 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 -6025.7336 -6025.7336 26.901999 88.379906 6.9010447 476.86757 476.86757 418.08959 894.20821 118.30492 2.2514466 6237.0044 Loop time of 2.265e-06 on 1 procs for 0 steps with 1490 atoms 220.8% 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 | | 2.265e-06 | | |100.00 Nlocal: 1490.00 ave 1490 max 1490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7269.00 ave 7269 max 7269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 123471.0 ave 123471 max 123471 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 246942.0 ave 246942 max 246942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246942 Ave neighs/atom = 165.73289 Neighbor list builds = 0 Dangerous builds = 0 1490 -6025.73359517103 eV 2.25144656368579 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05