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 = 2.86595 2.86595 2.86595 Created orthogonal box = (0 -51.59 0) to (36.4776 51.59 4.05307) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.95375 4.77659 4.05307 Created 649 atoms create_atoms CPU = 0.000392914 secs 649 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.95375 4.77659 4.05307 Created 649 atoms create_atoms CPU = 0.000310183 secs 649 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 10 28 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 1294 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 10 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 5.463 | 5.463 | 5.463 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5402.6718 0 -5402.6718 34018.521 91 0 -5535.1861 0 -5535.1861 551.40485 Loop time of 0.684591 on 1 procs for 91 steps with 1294 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5402.67184598 -5535.18109157 -5535.18608527 Force two-norm initial, final = 237.912 0.269165 Force max component initial, final = 73.9759 0.0755754 Final line search alpha, max atom move = 1 0.0755754 Iterations, force evaluations = 91 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66525 | 0.66525 | 0.66525 | 0.0 | 97.17 Neigh | 0.0056441 | 0.0056441 | 0.0056441 | 0.0 | 0.82 Comm | 0.0086091 | 0.0086091 | 0.0086091 | 0.0 | 1.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005088 | | | 0.74 Nlocal: 1294 ave 1294 max 1294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9156 ave 9156 max 9156 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: 213904 ave 213904 max 213904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213904 Ave neighs/atom = 165.304 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 : 91 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.463 | 5.463 | 5.463 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91 0 -5535.1861 0 -5535.1861 551.40485 15254.784 93 0 -5535.2018 0 -5535.2018 129.21563 15258.599 Loop time of 0.0202641 on 1 procs for 2 steps with 1294 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5535.18608527 -5535.20106085 -5535.20183153 Force two-norm initial, final = 26.3644 0.663827 Force max component initial, final = 23.6672 0.593248 Final line search alpha, max atom move = 0.000139382 8.26881e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019448 | 0.019448 | 0.019448 | 0.0 | 95.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 1.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006011 | | | 2.97 Nlocal: 1294 ave 1294 max 1294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9171 ave 9171 max 9171 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: 214014 ave 214014 max 214014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214014 Ave neighs/atom = 165.389 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 10 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 5.601 | 5.601 | 5.601 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5535.2018 0 -5535.2018 129.21563 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1294 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: 1294 ave 1294 max 1294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9171 ave 9171 max 9171 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: 213990 ave 213990 max 213990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213990 Ave neighs/atom = 165.371 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) = 5.601 | 5.601 | 5.601 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 -5535.2018 -5535.2018 36.512555 103.18002 4.0502034 129.21563 129.21563 62.35166 338.26383 -12.968592 2.2794257 563.91438 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1294 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: 1294 ave 1294 max 1294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9171 ave 9171 max 9171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106995 ave 106995 max 106995 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213990 ave 213990 max 213990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213990 Ave neighs/atom = 165.371 Neighbor list builds = 0 Dangerous builds = 0 1294 -5535.20183153097 eV 2.27942572118969 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00