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 = 3.61481 3.61481 3.61481 Created orthogonal box = (0 -59.1807 0) to (41.8445 59.1807 5.11212) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.24545 5.74106 5.11212 Created 1080 atoms create_atoms CPU = 0.000782013 secs 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.24545 5.74106 5.11212 Created 1080 atoms create_atoms CPU = 0.000669003 secs 1080 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 8 22 1 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 11.0375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 2144 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 8 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.0375 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) = 12.77 | 12.77 | 12.77 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7493.2166 0 -7493.2166 14632.178 46 0 -7574.1941 0 -7574.1941 759.27356 Loop time of 2.00321 on 1 procs for 46 steps with 2144 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7493.21657059 -7574.1873064 -7574.19414771 Force two-norm initial, final = 65.2125 0.231084 Force max component initial, final = 8.2342 0.0154504 Final line search alpha, max atom move = 1 0.0154504 Iterations, force evaluations = 46 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9664 | 1.9664 | 1.9664 | 0.0 | 98.16 Neigh | 0.022624 | 0.022624 | 0.022624 | 0.0 | 1.13 Comm | 0.0098455 | 0.0098455 | 0.0098455 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004385 | | | 0.22 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19152 ave 19152 max 19152 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: 986880 ave 986880 max 986880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 986880 Ave neighs/atom = 460.299 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 : 46 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.77 | 12.77 | 12.77 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46 0 -7574.1941 0 -7574.1941 759.27356 25319.138 48 0 -7574.2059 0 -7574.2059 8.6096291 25333.202 Loop time of 0.14104 on 1 procs for 2 steps with 2144 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 = -7574.19414771 -7574.20407068 -7574.20585628 Force two-norm initial, final = 27.0751 0.233214 Force max component initial, final = 27.0558 0.0206724 Final line search alpha, max atom move = 0.000100753 2.08282e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13906 | 0.13906 | 0.13906 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001426 | | | 1.01 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19108 ave 19108 max 19108 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: 989776 ave 989776 max 989776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 989776 Ave neighs/atom = 461.649 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 8 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.0375 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) = 12.28 | 12.28 | 12.28 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7574.2059 0 -7574.2059 8.6096291 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2144 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: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19108 ave 19108 max 19108 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: 989680 ave 989680 max 989680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 989680 Ave neighs/atom = 461.604 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) = 12.28 | 12.28 | 12.28 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 -7574.2059 -7574.2059 41.881215 118.36132 5.1104723 8.6096291 8.6096291 -1.3085583 28.211522 -1.0740769 2.3453439 951.22254 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2144 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: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19108 ave 19108 max 19108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 494840 ave 494840 max 494840 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 989680 ave 989680 max 989680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 989680 Ave neighs/atom = 461.604 Neighbor list builds = 0 Dangerous builds = 0 2144 -7574.20585628295 eV 2.34534390782406 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02