LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.6041287 3.6041287 3.6041287 Created orthogonal box = (0.0000000 -43.849722 0.0000000) to (21.923059 43.849722 3.6041287) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.1476057 4.1476057 3.6041287 Created 298 atoms create_atoms CPU = 0.000 seconds 298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.1476057 4.1476057 3.6041287 Created 298 atoms create_atoms CPU = 0.000 seconds 298 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 7 27 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 584 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 7 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.499 | 4.499 | 4.499 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2383.8102 0 -2383.8102 21002.782 64 0 -2427.2494 0 -2427.2494 -15173.248 Loop time of 1.54496 on 1 procs for 64 steps with 584 atoms 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2383.81018249269 -2427.24713507449 -2427.24944703839 Force two-norm initial, final = 94.466171 0.16824290 Force max component initial, final = 33.935994 0.031458983 Final line search alpha, max atom move = 1.0000000 0.031458983 Iterations, force evaluations = 64 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5378 | 1.5378 | 1.5378 | 0.0 | 99.54 Neigh | 0.001886 | 0.001886 | 0.001886 | 0.0 | 0.12 Comm | 0.0031811 | 0.0031811 | 0.0031811 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002078 | | | 0.13 Nlocal: 584.000 ave 584 max 584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4367.00 ave 4367 max 4367 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: 50700.0 ave 50700 max 50700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50700 Ave neighs/atom = 86.815068 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64 0 -2427.2494 0 -2427.2494 -15173.248 6929.4421 717 0 -2467.8261 0 -2467.8261 4988.0022 6808.5444 Loop time of 7.4608 on 1 procs for 653 steps with 584 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2427.24944703839 -2467.82504161785 -2467.82613492095 Force two-norm initial, final = 134.32416 3.7665534 Force max component initial, final = 124.77021 2.6175875 Final line search alpha, max atom move = 0.00027916405 0.00073073632 Iterations, force evaluations = 653 729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3788 | 7.3788 | 7.3788 | 0.0 | 98.90 Neigh | 0.003091 | 0.003091 | 0.003091 | 0.0 | 0.04 Comm | 0.016734 | 0.016734 | 0.016734 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06221 | | | 0.83 Nlocal: 584.000 ave 584 max 584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3824.00 ave 3824 max 3824 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: 56660.0 ave 56660 max 56660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56660 Ave neighs/atom = 97.020548 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 7 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.638 | 4.638 | 4.638 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2467.8261 0 -2467.8261 4988.0022 Loop time of 2.20002e-06 on 1 procs for 0 steps with 584 atoms 136.4% 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 | | 2.2e-06 | | |100.00 Nlocal: 584.000 ave 584 max 584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3884.00 ave 3884 max 3884 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: 58956.0 ave 58956 max 58956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58956 Ave neighs/atom = 100.95205 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.638 | 4.638 | 4.638 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 -2467.8261 -2467.8261 19.579142 87.699443 3.965188 4988.0022 4988.0022 550.11032 14417.877 -3.9805271 2.2959334 981.98373 Loop time of 2.20002e-06 on 1 procs for 0 steps with 584 atoms 272.7% 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 | | 2.2e-06 | | |100.00 Nlocal: 584.000 ave 584 max 584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3884.00 ave 3884 max 3884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29478.0 ave 29478 max 29478 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 58956.0 ave 58956 max 58956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58956 Ave neighs/atom = 100.95205 Neighbor list builds = 0 Dangerous builds = 0 584 -2467.82613492094 eV 2.29593343644655 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09