LAMMPS (24 Dec 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 = 3.6111526 3.6111526 3.6111526 Created orthogonal box = (0.0000000 -40.859139 0.0000000) to (17.690963 40.859139 6.2546998) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8969875 5.1069410 6.2546998 Created 396 atoms create_atoms CPU = 0.001 seconds 396 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8969875 5.1069410 6.2546998 Created 396 atoms create_atoms CPU = 0.001 seconds 396 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 7 31 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, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 26 atoms, new total = 766 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 7 31 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.888 | 4.888 | 4.888 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3136.4056 0 -3136.4056 37398.266 113 0 -3237.2884 0 -3237.2884 1835.4992 Loop time of 8.2951 on 1 procs for 113 steps with 766 atoms 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3136.40564371876 -3237.28638380976 -3237.28838104868 Force two-norm initial, final = 87.751523 0.17115955 Force max component initial, final = 14.510287 0.041939606 Final line search alpha, max atom move = 1.0000000 0.041939606 Iterations, force evaluations = 113 211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2535 | 8.2535 | 8.2535 | 0.0 | 99.50 Neigh | 0.011967 | 0.011967 | 0.011967 | 0.0 | 0.14 Comm | 0.0053743 | 0.0053743 | 0.0053743 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02425 | | | 0.29 Nlocal: 766.000 ave 766 max 766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2997.00 ave 2997 max 2997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41268.0 ave 41268 max 41268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41268 Ave neighs/atom = 53.874674 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.888 | 4.888 | 4.888 Mbytes Step Temp E_pair E_mol TotEng Press Volume 113 0 -3237.2884 0 -3237.2884 1835.4992 9042.2633 115 0 -3237.2991 0 -3237.2991 733.79473 9048.1382 Loop time of 0.156302 on 1 procs for 2 steps with 766 atoms 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3237.28838104868 -3237.29780892223 -3237.29907703208 Force two-norm initial, final = 17.770560 1.2171164 Force max component initial, final = 17.751735 1.1579858 Final line search alpha, max atom move = 0.00017368417 0.00020112380 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15597 | 0.15597 | 0.15597 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.05e-05 | 7.05e-05 | 7.05e-05 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00026 | | | 0.17 Nlocal: 766.000 ave 766 max 766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2949.00 ave 2949 max 2949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41328.0 ave 41328 max 41328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41328 Ave neighs/atom = 53.953003 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 7 31 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 5.025 | 5.025 | 5.025 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3237.2991 0 -3237.2991 733.79473 Loop time of 2.1e-06 on 1 procs for 0 steps with 766 atoms 95.2% 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 | | 2.1e-06 | | |100.00 Nlocal: 766.000 ave 766 max 766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948.00 ave 2948 max 2948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41324.0 ave 41324 max 41324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41324 Ave neighs/atom = 53.947781 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) = 5.025 | 5.025 | 5.025 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 -3237.2991 -3237.2991 17.682658 81.718279 6.2617029 733.79473 733.79473 56.718356 1939.3888 205.27702 2.2732367 419.89888 Loop time of 2.1e-06 on 1 procs for 0 steps with 766 atoms 190.5% 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 | | 2.1e-06 | | |100.00 Nlocal: 766.000 ave 766 max 766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948.00 ave 2948 max 2948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20662.0 ave 20662 max 20662 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41324.0 ave 41324 max 41324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41324 Ave neighs/atom = 53.947781 Neighbor list builds = 0 Dangerous builds = 0 766 -3237.29907703208 eV 2.27323666753586 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08