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 = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -65.8549 0) to (46.5639 65.8549 5.17377) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.32349 6.09734 5.17377 Created 1298 atoms create_atoms CPU = 0.000678062 secs 1298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.32349 6.09734 5.17377 Created 1298 atoms create_atoms CPU = 0.000550032 secs 1298 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 13 37 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 36 atoms, new total = 2560 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 13 37 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.126 | 6.126 | 6.126 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9903.1708 0 -9903.1708 -2752.2594 1592 0 -10100.647 0 -10100.647 -77274.713 Loop time of 24.01 on 1 procs for 1592 steps with 2560 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9903.17084064 -10100.6378327 -10100.6473261 Force two-norm initial, final = 13.7124 0.327581 Force max component initial, final = 2.35222 0.0327449 Final line search alpha, max atom move = 1 0.0327449 Iterations, force evaluations = 1592 3118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.364 | 23.364 | 23.364 | 0.0 | 97.31 Neigh | 0.24371 | 0.24371 | 0.24371 | 0.0 | 1.02 Comm | 0.23826 | 0.23826 | 0.23826 | 0.0 | 0.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1637 | | | 0.68 Nlocal: 2560 ave 2560 max 2560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11796 ave 11796 max 11796 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: 343980 ave 343980 max 343980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343980 Ave neighs/atom = 134.367 Neighbor list builds = 26 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 : 1592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.135 | 6.135 | 6.135 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1592 0 -10100.647 0 -10100.647 -77274.713 31730.317 1634 0 -10154.743 0 -10154.743 -5665.9345 30099.277 Loop time of 0.358629 on 1 procs for 42 steps with 2560 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 = -10100.6473261 -10154.7424979 -10154.7429851 Force two-norm initial, final = 2404.8 5.99692 Force max component initial, final = 2030.41 3.98876 Final line search alpha, max atom move = 0.000243389 0.00097082 Iterations, force evaluations = 42 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34374 | 0.34374 | 0.34374 | 0.0 | 95.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030131 | 0.0030131 | 0.0030131 | 0.0 | 0.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01187 | | | 3.31 Nlocal: 2560 ave 2560 max 2560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11749 ave 11749 max 11749 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: 343428 ave 343428 max 343428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343428 Ave neighs/atom = 134.152 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 13 37 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.277 | 6.277 | 6.277 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10154.743 0 -10154.743 -5665.9345 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2560 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: 2560 ave 2560 max 2560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12355 ave 12355 max 12355 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: 355020 ave 355020 max 355020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 355020 Ave neighs/atom = 138.68 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) = 6.277 | 6.277 | 6.277 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 -10154.743 -10154.743 46.032967 131.70989 4.9644221 -5665.9345 -5665.9345 76.309933 -17277.843 203.72946 2.3035062 7378.4377 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2560 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: 2560 ave 2560 max 2560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12355 ave 12355 max 12355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 177510 ave 177510 max 177510 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 355020 ave 355020 max 355020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 355020 Ave neighs/atom = 138.68 Neighbor list builds = 0 Dangerous builds = 0 2560 -10154.7429851043 eV 2.3035061779031 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:24