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 = 4.02485 4.02485 4.02485 Created orthogonal box = (0 -48.6364 0) to (59.5623 48.6364 9.85882) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.71145 5.99577 6.57254 Created 1755 atoms create_atoms CPU = 0.000451088 secs 1755 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.71145 5.99577 6.57254 Created 1755 atoms create_atoms CPU = 0.000372887 secs 1755 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 15 24 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 8.365 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 54 atoms, new total = 3456 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 15 24 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.365 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) = 6.625 | 6.625 | 6.625 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9079.6591 0 -9079.6591 -1604.7403 57 0 -9120.8721 0 -9120.8721 -6780.4864 Loop time of 1.15525 on 1 procs for 57 steps with 3456 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9079.6591099 -9120.8643743 -9120.8721146 Force two-norm initial, final = 21.6024 0.233311 Force max component initial, final = 3.07488 0.0555261 Final line search alpha, max atom move = 1 0.0555261 Iterations, force evaluations = 57 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.125 | 1.125 | 1.125 | 0.0 | 97.38 Neigh | 0.015193 | 0.015193 | 0.015193 | 0.0 | 1.32 Comm | 0.0071146 | 0.0071146 | 0.0071146 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007926 | | | 0.69 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10764 ave 10764 max 10764 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: 483006 ave 483006 max 483006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 483006 Ave neighs/atom = 139.759 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 : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.625 | 6.625 | 6.625 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -9120.8721 0 -9120.8721 -6780.4864 57119.928 62 0 -9121.6922 0 -9121.6922 -1167.9521 56710.588 Loop time of 0.0845389 on 1 procs for 5 steps with 3456 atoms 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9120.8721146 -9121.68909487 -9121.69215124 Force two-norm initial, final = 318.245 2.10655 Force max component initial, final = 240.748 1.61815 Final line search alpha, max atom move = 0.000109888 0.000177815 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080238 | 0.080238 | 0.080238 | 0.0 | 94.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003823 | | | 4.52 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10760 ave 10760 max 10760 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: 483666 ave 483666 max 483666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 483666 Ave neighs/atom = 139.95 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 15 24 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.365 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) = 6.763 | 6.763 | 6.763 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9121.6922 0 -9121.6922 -1167.9521 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3456 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: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10763 ave 10763 max 10763 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: 484596 ave 484596 max 484596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 484596 Ave neighs/atom = 140.219 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) = 6.763 | 6.763 | 6.763 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 -9121.6922 -9121.6922 59.396982 97.272833 9.8154046 -1167.9521 -1167.9521 45.588841 -3586.1609 36.715751 2.5349309 1995.4786 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3456 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 | | 1.907e-06 | | |100.00 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10763 ave 10763 max 10763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 242298 ave 242298 max 242298 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 484596 ave 484596 max 484596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 484596 Ave neighs/atom = 140.219 Neighbor list builds = 0 Dangerous builds = 0 3456 -9015.47453795315 eV 2.5349308755454 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01