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 = 3.6111526 3.6111526 3.6111526 Created orthogonal box = (0.0000000 -36.830287 0.0000000) to (18.413338 36.830287 3.6111526) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.2492318 4.2492318 3.6111526 Created 210 atoms create_atoms CPU = 0.000 seconds 210 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.2492318 4.2492318 3.6111526 Created 210 atoms create_atoms CPU = 0.000 seconds 210 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 7 28 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, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 5 atoms, new total = 415 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 7 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.820 | 4.820 | 4.820 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1724.7542 0 -1724.7542 24623.973 36 0 -1752.9877 0 -1752.9877 5123.1294 Loop time of 1.00228 on 1 procs for 36 steps with 415 atoms 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1724.75418345234 -1752.98617647722 -1752.98768153544 Force two-norm initial, final = 41.995796 0.37196692 Force max component initial, final = 11.363660 0.16176671 Final line search alpha, max atom move = 1.0000000 0.16176671 Iterations, force evaluations = 36 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0003 | 1.0003 | 1.0003 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012686 | 0.0012686 | 0.0012686 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007418 | | | 0.07 Nlocal: 415.000 ave 415 max 415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2629.00 ave 2629 max 2629 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: 22322.0 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 53.787952 Neighbor list builds = 0 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 : 36 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.820 | 4.820 | 4.820 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36 0 -1752.9877 0 -1752.9877 5123.1294 4897.94 42 0 -1753.0491 0 -1753.0491 -1161.9037 4916.7379 Loop time of 0.0861846 on 1 procs for 6 steps with 415 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 = -1752.98768153544 -1753.04898001109 -1753.04908701535 Force two-norm initial, final = 29.892532 0.90918774 Force max component initial, final = 27.123452 0.79116760 Final line search alpha, max atom move = 0.0010460433 0.00082759556 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085654 | 0.085654 | 0.085654 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001161 | 0.0001161 | 0.0001161 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004141 | | | 0.48 Nlocal: 415.000 ave 415 max 415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2585.00 ave 2585 max 2585 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: 22286.0 ave 22286 max 22286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22286 Ave neighs/atom = 53.701205 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 7 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.957 | 4.957 | 4.957 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1753.0491 0 -1753.0491 -1161.9037 Loop time of 1.9e-06 on 1 procs for 0 steps with 415 atoms 105.3% 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 | | 1.9e-06 | | |100.00 Nlocal: 415.000 ave 415 max 415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2585.00 ave 2585 max 2585 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: 22282.0 ave 22282 max 22282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22282 Ave neighs/atom = 53.691566 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) = 4.957 | 4.957 | 4.957 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 -1753.0491 -1753.0491 18.389885 73.660573 3.6296349 -1161.9037 -1161.9037 -257.48285 -3159.047 -69.181264 2.2912025 110.0014 Loop time of 2e-06 on 1 procs for 0 steps with 415 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 415.000 ave 415 max 415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2585.00 ave 2585 max 2585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11141.0 ave 11141 max 11141 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22282.0 ave 22282 max 22282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22282 Ave neighs/atom = 53.691566 Neighbor list builds = 0 Dangerous builds = 0 415 -1753.04908701535 eV 2.29120250737837 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01