LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.52264 3.52264 3.52264 Created orthogonal box = (0 -57.6717 0) to (40.7775 57.6717 4.98177) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0862 5.59467 4.98177 Created 1080 atoms create_atoms CPU = 0.00142503 secs 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0862 5.59467 4.98177 Created 1080 atoms create_atoms CPU = 0.00131798 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 7 20 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 11.7548 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:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 7 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 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) = 13.96 | 13.96 | 13.96 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8916.2847 0 -8916.2847 22714.24 67 0 -9063.0888 0 -9063.0888 4001.1353 Loop time of 11.2805 on 1 procs for 67 steps with 2144 atoms 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8916.28470238 -9063.08153073 -9063.08879513 Force two-norm initial, final = 120.813 0.365135 Force max component initial, final = 15.3496 0.0181994 Final line search alpha, max atom move = 1 0.0181994 Iterations, force evaluations = 67 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.135 | 11.135 | 11.135 | 0.0 | 98.71 Neigh | 0.085815 | 0.085815 | 0.085815 | 0.0 | 0.76 Comm | 0.049515 | 0.049515 | 0.049515 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009901 | | | 0.09 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20340 ave 20340 max 20340 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: 1.33502e+06 ave 1.33502e+06 max 1.33502e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1335024 Ave neighs/atom = 622.679 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.96 | 13.96 | 13.96 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67 0 -9063.0888 0 -9063.0888 4001.1353 23431.335 71 0 -9063.3504 0 -9063.3504 -443.29894 23486.957 Loop time of 0.449801 on 1 procs for 4 steps with 2144 atoms 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9063.08879513 -9063.34930184 -9063.35038537 Force two-norm initial, final = 172.337 2.04341 Force max component initial, final = 172.315 2.00579 Final line search alpha, max atom move = 9.31789e-05 0.000186897 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44601 | 0.44601 | 0.44601 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002817 | | | 0.63 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20318 ave 20318 max 20318 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: 1.33536e+06 ave 1.33536e+06 max 1.33536e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1335360 Ave neighs/atom = 622.836 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 7 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 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) = 13.47 | 13.47 | 13.47 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9063.3504 0 -9063.3504 -443.29894 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2144 atoms 314.6% 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: 20263 ave 20263 max 20263 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: 1.33437e+06 ave 1.33437e+06 max 1.33437e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1334368 Ave neighs/atom = 622.373 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) = 13.47 | 13.47 | 13.47 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 -9063.3504 -9063.3504 40.899808 115.34333 4.978666 -443.29894 -443.29894 137.23612 -1464.3051 -2.8278816 2.3239937 1218.2536 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2144 atoms 209.7% 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: 20263 ave 20263 max 20263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 667184 ave 667184 max 667184 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33437e+06 ave 1.33437e+06 max 1.33437e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1334368 Ave neighs/atom = 622.373 Neighbor list builds = 0 Dangerous builds = 0 2144 -9063.3503853714 eV 2.32399368221961 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12