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 = 3.6110986 3.6110986 3.6110986 Created orthogonal box = (0.0000000 -42.730705 0.0000000) to (52.329790 42.730705 8.8453489) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9805474 5.4934836 5.8968993 Created 1688 atoms create_atoms CPU = 0.003 seconds 1688 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9805474 5.4934836 5.8968993 Created 1688 atoms create_atoms CPU = 0.004 seconds 1688 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 ghost atom cutoff = 6 binsize = 3, bins = 18 29 3 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 74 atoms, new total = 3302 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 ghost atom cutoff = 6 binsize = 3, bins = 18 29 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.671 | 5.671 | 5.671 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13858.709 0 -13858.709 -4257.4916 248 0 -13980.156 0 -13980.156 -23044.896 Loop time of 37.0553 on 1 procs for 248 steps with 3302 atoms 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13858.7094384028 -13980.1426847646 -13980.1564256092 Force two-norm initial, final = 47.737014 0.39353215 Force max component initial, final = 6.7043222 0.12004555 Final line search alpha, max atom move = 0.98293156 0.11799656 Iterations, force evaluations = 248 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.847 | 36.847 | 36.847 | 0.0 | 99.44 Neigh | 0.10952 | 0.10952 | 0.10952 | 0.0 | 0.30 Comm | 0.025466 | 0.025466 | 0.025466 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07366 | | | 0.20 Nlocal: 3302.00 ave 3302 max 3302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7595.00 ave 7595 max 7595 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: 238586.0 ave 238586 max 238586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238586 Ave neighs/atom = 72.254997 Neighbor list builds = 7 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 : 248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.671 | 5.671 | 5.671 Mbytes Step Temp E_pair E_mol TotEng Press Volume 248 0 -13980.156 0 -13980.156 -23044.896 39557.972 272 0 -13993.702 0 -13993.702 -769.34914 39013.698 Loop time of 2.04633 on 1 procs for 24 steps with 3302 atoms 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13980.1564256092 -13993.701524437 -13993.7020704252 Force two-norm initial, final = 1197.4168 7.3215715 Force max component initial, final = 1194.5845 7.1200721 Final line search alpha, max atom move = 0.0025101736 0.017872617 Iterations, force evaluations = 24 25 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0286 | 2.0286 | 2.0286 | 0.0 | 99.14 Neigh | 0.0096662 | 0.0096662 | 0.0096662 | 0.0 | 0.47 Comm | 0.0012976 | 0.0012976 | 0.0012976 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006729 | | | 0.33 Nlocal: 3302.00 ave 3302 max 3302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7593.00 ave 7593 max 7593 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: 240396.0 ave 240396 max 240396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240396 Ave neighs/atom = 72.803150 Neighbor list builds = 1 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 ghost atom cutoff = 6 binsize = 3, bins = 18 29 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.808 | 5.808 | 5.808 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13993.702 0 -13993.702 -769.34914 Loop time of 4.20003e-06 on 1 procs for 0 steps with 3302 atoms 71.4% 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 | | 4.2e-06 | | |100.00 Nlocal: 3302.00 ave 3302 max 3302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7578.00 ave 7578 max 7578 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: 240374.0 ave 240374 max 240374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240374 Ave neighs/atom = 72.796487 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) = 5.808 | 5.808 | 5.808 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 -13993.702 -13993.702 51.133292 85.461411 8.9277765 -769.34914 -769.34914 285.71457 -2587.7864 -5.9756301 2.2822742 11269.439 Loop time of 2.40002e-06 on 1 procs for 0 steps with 3302 atoms 166.7% 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 | | 2.4e-06 | | |100.00 Nlocal: 3302.00 ave 3302 max 3302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7578.00 ave 7578 max 7578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 120187.0 ave 120187 max 120187 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240374.0 ave 240374 max 240374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240374 Ave neighs/atom = 72.796487 Neighbor list builds = 0 Dangerous builds = 0 3302 -13993.7020704252 eV 2.28227416644251 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:39