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 = 4.0419339 4.0419339 4.0419339 Created orthogonal box = (0.0000000 -66.173351 0.0000000) to (46.788767 66.173351 5.7161577) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.9833981 6.4194106 5.7161577 Created 1080 atoms create_atoms CPU = 0.001 seconds 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.9833981 6.4194106 5.7161577 Created 1080 atoms create_atoms CPU = 0.001 seconds 1080 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 = 16 45 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 2144 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 = 16 45 2 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) = 5.208 | 5.208 | 5.208 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7148.5358 0 -7148.5358 8890.5571 24 0 -7210.0651 0 -7210.0651 3225.1226 Loop time of 0.886061 on 1 procs for 24 steps with 2144 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 = -7148.53581624565 -7210.06299540709 -7210.06510113477 Force two-norm initial, final = 46.890427 1.0142500 Force max component initial, final = 7.0159329 0.13626581 Final line search alpha, max atom move = 1.0000000 0.13626581 Iterations, force evaluations = 24 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87637 | 0.87637 | 0.87637 | 0.0 | 98.91 Neigh | 0.0040958 | 0.0040958 | 0.0040958 | 0.0 | 0.46 Comm | 0.0030319 | 0.0030319 | 0.0030319 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002567 | | | 0.29 Nlocal: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7400.00 ave 7400 max 7400 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: 115488.0 ave 115488 max 115488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115488 Ave neighs/atom = 53.865672 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 : 24 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.208 | 5.208 | 5.208 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24 0 -7210.0651 0 -7210.0651 3225.1226 35396.387 26 0 -7210.1114 0 -7210.1114 1312.7191 35471.916 Loop time of 0.0658005 on 1 procs for 2 steps with 2144 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7210.06510113477 -7210.10825187399 -7210.11142796732 Force two-norm initial, final = 63.097123 6.5736556 Force max component initial, final = 52.689288 6.4753077 Final line search alpha, max atom move = 7.6464989e-05 0.00049513433 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064954 | 0.064954 | 0.064954 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001787 | 0.0001787 | 0.0001787 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006676 | | | 1.01 Nlocal: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7400.00 ave 7400 max 7400 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: 115488.0 ave 115488 max 115488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115488 Ave neighs/atom = 53.865672 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 ghost atom cutoff = 6 binsize = 3, bins = 16 45 2 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) = 5.346 | 5.346 | 5.346 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7210.1114 0 -7210.1114 1312.7191 Loop time of 2.10002e-06 on 1 procs for 0 steps with 2144 atoms 190.5% 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 | | 2.1e-06 | | |100.00 Nlocal: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7400.00 ave 7400 max 7400 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: 115488.0 ave 115488 max 115488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115488 Ave neighs/atom = 53.865672 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) = 5.346 | 5.346 | 5.346 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 -7210.1114 -7210.1114 46.858237 132.3467 5.7198623 1312.7191 1312.7191 -13.259122 4244.0793 -292.66278 2.6233107 797.20089 Loop time of 2.60002e-06 on 1 procs for 0 steps with 2144 atoms 153.8% 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 | | 2.6e-06 | | |100.00 Nlocal: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7400.00 ave 7400 max 7400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57744.0 ave 57744 max 57744 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115488.0 ave 115488 max 115488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115488 Ave neighs/atom = 53.865672 Neighbor list builds = 0 Dangerous builds = 0 2144 -7210.11142796732 eV 2.62331074977734 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01