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 = 2.8636573 2.8636573 2.8636573 Created orthogonal box = (0.0000000 -29.206553 0.0000000) to (25.291137 29.206553 4.9600000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5394348 4.4928753 4.9600000 Created 314 atoms create_atoms CPU = 0.001 seconds 314 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5394348 4.4928753 4.9600000 Created 317 atoms create_atoms CPU = 0.000 seconds 317 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 10 21 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 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 623 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 10 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.490 | 4.490 | 4.490 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2592.6475 0 -2592.6475 37212.864 44 0 -2654.2658 0 -2654.2658 6426.8476 Loop time of 0.612508 on 1 procs for 44 steps with 623 atoms 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2592.64748264541 -2654.26326470833 -2654.26582216678 Force two-norm initial, final = 85.946907 0.21932647 Force max component initial, final = 17.772828 0.052478658 Final line search alpha, max atom move = 1.0000000 0.052478658 Iterations, force evaluations = 44 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60928 | 0.60928 | 0.60928 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001794 | 0.001794 | 0.001794 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001437 | | | 0.23 Nlocal: 623.000 ave 623 max 623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2935.00 ave 2935 max 2935 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: 36276.0 ave 36276 max 36276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36276 Ave neighs/atom = 58.227929 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 : 44 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.490 | 4.490 | 4.490 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44 0 -2654.2658 0 -2654.2658 6426.8476 7327.5759 47 0 -2654.2935 0 -2654.2935 2676.4573 7343.0766 Loop time of 0.0469808 on 1 procs for 3 steps with 623 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 = -2654.26582216678 -2654.29317009096 -2654.29351504945 Force two-norm initial, final = 31.372411 0.25821279 Force max component initial, final = 28.737780 0.054476317 Final line search alpha, max atom move = 0.00037413301 2.0381389e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046449 | 0.046449 | 0.046449 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001131 | 0.0001131 | 0.0001131 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004189 | | | 0.89 Nlocal: 623.000 ave 623 max 623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2927.00 ave 2927 max 2927 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: 36386.0 ave 36386 max 36386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36386 Ave neighs/atom = 58.404494 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 10 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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/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) = 4.628 | 4.628 | 4.628 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2654.2935 0 -2654.2935 2676.4573 Loop time of 2.00002e-06 on 1 procs for 0 steps with 623 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: 623.000 ave 623 max 623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2925.00 ave 2925 max 2925 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: 36376.0 ave 36376 max 36376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36376 Ave neighs/atom = 58.388443 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) = 4.628 | 4.628 | 4.628 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 -2654.2935 -2654.2935 25.299349 58.413106 4.9688788 2676.4573 2676.4573 2.7546102 8030.778 -4.1606372 2.2843638 621.91319 Loop time of 2.20002e-06 on 1 procs for 0 steps with 623 atoms 227.3% 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 | | 2.2e-06 | | |100.00 Nlocal: 623.000 ave 623 max 623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2925.00 ave 2925 max 2925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18188.0 ave 18188 max 18188 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36376.0 ave 36376 max 36376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36376 Ave neighs/atom = 58.388443 Neighbor list builds = 0 Dangerous builds = 0 623 -2654.29351504945 eV 2.28436382830965 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00