LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.99461 3.99461 3.99461 Created orthogonal box = (0 -74.308 0) to (74.304 74.308 3.99461) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.58354 5.58354 3.99461 Created 1386 atoms create_atoms CPU = 0.000337839 secs 1386 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.58354 5.58354 3.99461 Created 1386 atoms create_atoms CPU = 0.000234127 secs 1386 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 = 20 40 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 7.6001 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 34 atoms, new total = 2738 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 = 20 40 2 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) = 10.05 | 10.05 | 10.05 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8953.1975 0 -8953.1975 384.99026 184 0 -8979.6991 0 -8979.6991 -3550.1115 Loop time of 6.61919 on 1 procs for 184 steps with 2738 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8953.19749957 -8979.6991231 -8979.6991231 Force two-norm initial, final = 17.5811 0.0129395 Force max component initial, final = 3.28177 0.00239302 Final line search alpha, max atom move = 6.10352e-05 1.46058e-07 Iterations, force evaluations = 184 373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5413 | 6.5413 | 6.5413 | 0.0 | 98.82 Neigh | 0.024643 | 0.024643 | 0.024643 | 0.0 | 0.37 Comm | 0.032677 | 0.032677 | 0.032677 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02056 | | | 0.31 Nlocal: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15417 ave 15417 max 15417 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: 357584 ave 357584 max 357584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357584 Ave neighs/atom = 130.6 Neighbor list builds = 3 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 : 184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.05 | 10.05 | 10.05 Mbytes Step Temp E_pair E_mol TotEng Press Volume 184 0 -8979.6991 0 -8979.6991 -3550.1115 44111.523 216 0 -8979.8631 0 -8979.8631 -1591.3677 43891.769 Loop time of 1.75741 on 1 procs for 32 steps with 2738 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8979.6991231 -8979.86311044 -8979.86311044 Force two-norm initial, final = 85.5424 0.370172 Force max component initial, final = 67.4546 0.364743 Final line search alpha, max atom move = 9.15257e-08 3.33834e-08 Iterations, force evaluations = 32 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7241 | 1.7241 | 1.7241 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007216 | 0.007216 | 0.007216 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0261 | | | 1.49 Nlocal: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15427 ave 15427 max 15427 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: 359456 ave 359456 max 359456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359456 Ave neighs/atom = 131.284 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) 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 = 20 40 2 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) = 9.566 | 9.566 | 9.566 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8979.8631 0 -8979.8631 -1591.3677 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2738 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: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15427 ave 15427 max 15427 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: 360044 ave 360044 max 360044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360044 Ave neighs/atom = 131.499 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.566 | 9.566 | 9.566 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 -8979.8631 -8979.8631 74.259723 148.61601 3.9770785 -1591.3677 -1591.3677 -2.0084205 -4785.3505 13.255756 2.5221508 716.24919 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2738 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: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15427 ave 15427 max 15427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180022 ave 180022 max 180022 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360044 ave 360044 max 360044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360044 Ave neighs/atom = 131.499 Neighbor list builds = 0 Dangerous builds = 0 2738 -8979.86311044295 eV 2.52215076253316 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08