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 = 3.6110985 3.6110985 3.6110985 Created orthogonal box = (0.0000000 -37.877132 0.0000000) to (46.385400 37.877132 8.8453488) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9035964 5.5088757 5.8968992 Created 1321 atoms create_atoms CPU = 0.001 seconds 1321 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9035964 5.5088757 5.8968992 Created 1321 atoms create_atoms CPU = 0.001 seconds 1321 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 = 15 24 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 43 atoms, new total = 2599 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 = 15 24 3 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) = 5.547 | 5.547 | 5.547 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10921.461 0 -10921.461 -4491.0348 352 0 -11035.965 0 -11035.965 -23289.732 Loop time of 42.4189 on 1 procs for 352 steps with 2599 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10921.4611110924 -11035.9552360688 -11035.9650400716 Force two-norm initial, final = 38.402822 0.27766298 Force max component initial, final = 9.3382374 0.067503188 Final line search alpha, max atom move = 1.0000000 0.067503188 Iterations, force evaluations = 352 653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.269 | 42.269 | 42.269 | 0.0 | 99.65 Neigh | 0.089431 | 0.089431 | 0.089431 | 0.0 | 0.21 Comm | 0.027852 | 0.027852 | 0.027852 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03263 | | | 0.08 Nlocal: 2599.00 ave 2599 max 2599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7010.00 ave 7010 max 7010 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: 238388.0 ave 238388 max 238388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238388 Ave neighs/atom = 91.722970 Neighbor list builds = 11 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 : 352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.549 | 5.549 | 5.549 Mbytes Step Temp E_pair E_mol TotEng Press Volume 352 0 -11035.965 0 -11035.965 -23289.732 31081.599 364 0 -11038.974 0 -11038.974 -4879.4509 30740.775 Loop time of 0.95029 on 1 procs for 12 steps with 2599 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 = -11035.9650400716 -11038.973841807 -11038.9743755006 Force two-norm initial, final = 606.10203 0.67684913 Force max component initial, final = 546.70326 0.073612592 Final line search alpha, max atom move = 0.00011620602 8.5542263e-06 Iterations, force evaluations = 12 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94662 | 0.94662 | 0.94662 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000589 | 0.000589 | 0.000589 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003077 | | | 0.32 Nlocal: 2599.00 ave 2599 max 2599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7012.00 ave 7012 max 7012 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: 238302.0 ave 238302 max 238302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238302 Ave neighs/atom = 91.689881 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 15 24 3 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) = 5.687 | 5.687 | 5.687 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11038.974 0 -11038.974 -4879.4509 Loop time of 2.2e-06 on 1 procs for 0 steps with 2599 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: 2599.00 ave 2599 max 2599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7023.00 ave 7023 max 7023 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: 239478.0 ave 239478 max 239478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239478 Ave neighs/atom = 92.142362 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) = 5.687 | 5.687 | 5.687 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 -11038.974 -11038.974 45.888022 75.754264 8.8431784 -4879.4509 -4879.4509 1.5268071 -14638.882 -0.99739067 2.3859397 14043.872 Loop time of 2.3e-06 on 1 procs for 0 steps with 2599 atoms 217.4% 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 | | 2.3e-06 | | |100.00 Nlocal: 2599.00 ave 2599 max 2599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7023.00 ave 7023 max 7023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 119739.0 ave 119739 max 119739 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239478.0 ave 239478 max 239478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239478 Ave neighs/atom = 92.142362 Neighbor list builds = 0 Dangerous builds = 0 2599 -11038.9743755006 eV 2.38593967014978 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:43