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 = 3.99461 3.99461 3.99461 Created orthogonal box = (0 -48.436 0) to (39.5446 48.436 9.78475) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.64923 5.60099 6.52317 Created 1184 atoms create_atoms CPU = 0.000375032 secs 1184 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.64923 5.60099 6.52317 Created 1184 atoms create_atoms CPU = 0.000338078 secs 1184 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 = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 11 26 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 7.6001 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 2320 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 = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 11 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6001 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) = 5.955 | 5.955 | 5.955 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7568.5499 0 -7568.5499 911.4303 49 0 -7595.6763 0 -7595.6763 -3137.3616 Loop time of 1.45298 on 1 procs for 49 steps with 2320 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 = -7568.54994301 -7595.67076148 -7595.67630411 Force two-norm initial, final = 23.0704 0.165506 Force max component initial, final = 3.33025 0.0191733 Final line search alpha, max atom move = 1 0.0191733 Iterations, force evaluations = 49 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4362 | 1.4362 | 1.4362 | 0.0 | 98.85 Neigh | 0.0075951 | 0.0075951 | 0.0075951 | 0.0 | 0.52 Comm | 0.0044386 | 0.0044386 | 0.0044386 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004696 | | | 0.32 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 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: 302032 ave 302032 max 302032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 302032 Ave neighs/atom = 130.186 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 : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -7595.6763 0 -7595.6763 -3137.3616 37483.122 53 0 -7595.8582 0 -7595.8582 -876.53414 37267.811 Loop time of 0.115204 on 1 procs for 4 steps with 2320 atoms 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7595.67630411 -7595.85804876 -7595.85821666 Force two-norm initial, final = 89.0251 0.208764 Force max component initial, final = 64.9199 0.021295 Final line search alpha, max atom move = 0.000858251 1.82764e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11363 | 0.11363 | 0.11363 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001272 | | | 1.10 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7243 ave 7243 max 7243 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: 302800 ave 302800 max 302800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 302800 Ave neighs/atom = 130.517 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 = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 11 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6001 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) = 6.093 | 6.093 | 6.093 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7595.8582 0 -7595.8582 -876.53414 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2320 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 | | 1.192e-06 | | |100.00 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7268 ave 7268 max 7268 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: 303312 ave 303312 max 303312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 303312 Ave neighs/atom = 130.738 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) = 6.093 | 6.093 | 6.093 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 -7595.8582 -7595.8582 39.428233 96.872094 9.7572602 -876.53414 -876.53414 0.35584494 -2629.0453 -0.91291859 2.541005 1555.3407 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2320 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 | | 2.146e-06 | | |100.00 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7268 ave 7268 max 7268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151656 ave 151656 max 151656 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 303312 ave 303312 max 303312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 303312 Ave neighs/atom = 130.738 Neighbor list builds = 0 Dangerous builds = 0 2320 -7595.85821665539 eV 2.54100504537175 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01