LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.615 3.615 3.615 Created orthogonal box = (0 -62.1984 0) to (31.0974 62.1984 3.615) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.04282 5.04282 3.615 Created 594 atoms create_atoms CPU = 0.000221968 secs 594 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.04282 5.04282 3.615 Created 594 atoms create_atoms CPU = 0.000127077 secs 594 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 9 36 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 6.95 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1180 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 9 36 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.95 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) = 5.04 | 5.04 | 5.04 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4130.0557 0 -4130.0557 12468.955 55 0 -4167.2558 0 -4167.2558 -574.21263 Loop time of 0.220589 on 1 procs for 55 steps with 1180 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 = -4130.05567434 -4167.25221427 -4167.25577134 Force two-norm initial, final = 37.1368 0.197306 Force max component initial, final = 10.8961 0.0373763 Final line search alpha, max atom move = 1 0.0373763 Iterations, force evaluations = 55 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21131 | 0.21131 | 0.21131 | 0.0 | 95.79 Neigh | 0.003751 | 0.003751 | 0.003751 | 0.0 | 1.70 Comm | 0.0032842 | 0.0032842 | 0.0032842 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002242 | | | 1.02 Nlocal: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7389 ave 7389 max 7389 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: 156184 ave 156184 max 156184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156184 Ave neighs/atom = 132.359 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.041 | 5.041 | 5.041 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55 0 -4167.2558 0 -4167.2558 -574.21263 13984.336 58 0 -4167.2711 0 -4167.2711 -198.65765 13980.489 Loop time of 0.0119069 on 1 procs for 3 steps with 1180 atoms 168.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4167.25577134 -4167.27082363 -4167.27108745 Force two-norm initial, final = 16.5154 0.21409 Force max component initial, final = 16.3273 0.0426949 Final line search alpha, max atom move = 0.000741652 3.16647e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011257 | 0.011257 | 0.011257 | 0.0 | 94.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004778 | | | 4.01 Nlocal: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7332 ave 7332 max 7332 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: 156496 ave 156496 max 156496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156496 Ave neighs/atom = 132.624 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 9 36 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.95 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) = 5.179 | 5.179 | 5.179 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4167.2711 0 -4167.2711 -198.65765 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1180 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7345 ave 7345 max 7345 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: 156504 ave 156504 max 156504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156504 Ave neighs/atom = 132.631 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) = 5.179 | 5.179 | 5.179 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 -4167.2711 -4167.2711 31.045889 124.39685 3.6200024 -198.65765 -198.65765 -2.8972196 -588.17609 -4.8996396 2.3055445 305.88557 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1180 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7345 ave 7345 max 7345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 78252 ave 78252 max 78252 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 156504 ave 156504 max 156504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156504 Ave neighs/atom = 132.631 Neighbor list builds = 0 Dangerous builds = 0 1180 -4167.27108745098 eV 2.30554454209509 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00