LAMMPS (24 Jan 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 = 3.52264 3.52264 3.52264 Created orthogonal box = (0 -53.6588 0) to (26.8276 53.6588 3.52264) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.62546 4.62546 3.52264 Created 466 atoms create_atoms CPU = 0.000626087 secs 466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.62546 4.62546 3.52264 Created 466 atoms create_atoms CPU = 0.000404119 secs 466 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 5 19 1 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 11.7548 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 920 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 5 19 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 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) = 6.676 | 6.676 | 6.676 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3850.332 0 -3850.332 3070.2997 24 0 -3874.8672 0 -3874.8672 -7138.7453 Loop time of 0.940129 on 1 procs for 24 steps with 920 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3850.33199703 -3874.86422066 -3874.8671677 Force two-norm initial, final = 37.3718 0.24723 Force max component initial, final = 9.58895 0.0466914 Final line search alpha, max atom move = 1 0.0466914 Iterations, force evaluations = 24 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93344 | 0.93344 | 0.93344 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049994 | 0.0049994 | 0.0049994 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001692 | | | 0.18 Nlocal: 920 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570984 ave 570984 max 570984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570984 Ave neighs/atom = 620.635 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) 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) = 6.677 | 6.677 | 6.677 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24 0 -3874.8672 0 -3874.8672 -7138.7453 10141.967 28 0 -3874.9379 0 -3874.9379 -2087.11 10113.92 Loop time of 0.171671 on 1 procs for 4 steps with 920 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 = -3874.8671677 -3874.93791799 -3874.93792562 Force two-norm initial, final = 58.4096 0.549262 Force max component initial, final = 51.2031 0.371913 Final line search alpha, max atom move = 0.00747128 0.00277867 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1685 | 0.1685 | 0.1685 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002324 | | | 1.35 Nlocal: 920 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14807 ave 14807 max 14807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571408 ave 571408 max 571408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571408 Ave neighs/atom = 621.096 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 5 19 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 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) = 6.815 | 6.815 | 6.815 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3874.9379 0 -3874.9379 -2087.11 Loop time of 1.90735e-06 on 1 procs for 0 steps with 920 atoms 157.3% 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 | | 1.907e-06 | | |100.00 Nlocal: 920 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14842 ave 14842 max 14842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571564 ave 571564 max 571564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571564 Ave neighs/atom = 621.265 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) = 6.815 | 6.815 | 6.815 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 -3874.9379 -3874.9379 26.752975 107.31763 3.5227059 -2087.11 -2087.11 58.75193 -6365.9065 45.824513 2.217624 353.30744 Loop time of 2.14577e-06 on 1 procs for 0 steps with 920 atoms 139.8% 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 | | 2.146e-06 | | |100.00 Nlocal: 920 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14842 ave 14842 max 14842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 285782 ave 285782 max 285782 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571564 ave 571564 max 571564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571564 Ave neighs/atom = 621.265 Neighbor list builds = 0 Dangerous builds = 0 920 -3874.93792561634 eV 2.2176240078063 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01