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 = 3.6239511 3.6239511 3.6239511 Created orthogonal box = (0.0000000 -42.265793 0.0000000) to (21.131084 42.265793 3.6239511) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9720199 4.9720199 3.6239511 Created 274 atoms create_atoms CPU = 0.000 seconds 274 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9720199 4.9720199 3.6239511 Created 274 atoms create_atoms CPU = 0.000 seconds 274 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 ghost atom cutoff = 7 binsize = 3.5, bins = 7 25 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 545 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 7 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.502 | 4.502 | 4.502 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2232.0535 0 -2232.0535 28924.481 94 0 -2274.6529 0 -2274.6529 7551.7754 Loop time of 4.05255 on 1 procs for 94 steps with 545 atoms 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2232.05351422516 -2274.65083609973 -2274.65287899141 Force two-norm initial, final = 43.162925 0.16911570 Force max component initial, final = 11.514149 0.073296039 Final line search alpha, max atom move = 1.0000000 0.073296039 Iterations, force evaluations = 94 165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0388 | 4.0388 | 4.0388 | 0.0 | 99.66 Neigh | 0.0039573 | 0.0039573 | 0.0039573 | 0.0 | 0.10 Comm | 0.0062323 | 0.0062323 | 0.0062323 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003534 | | | 0.09 Nlocal: 545.000 ave 545 max 545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775.00 ave 4775 max 4775 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: 72348.0 ave 72348 max 72348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72348 Ave neighs/atom = 132.74862 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 : 94 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94 0 -2274.6529 0 -2274.6529 7551.7754 6473.2612 152 0 -2280.2407 0 -2280.2407 -13820.929 6553.2659 Loop time of 1.35406 on 1 procs for 58 steps with 545 atoms 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2274.65287899141 -2280.2392837638 -2280.24074832364 Force two-norm initial, final = 177.14036 5.2981637 Force max component initial, final = 170.84119 3.6434698 Final line search alpha, max atom move = 0.00049579910 0.0018064290 Iterations, force evaluations = 58 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3462 | 1.3462 | 1.3462 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017126 | 0.0017126 | 0.0017126 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00614 | | | 0.45 Nlocal: 545.000 ave 545 max 545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725.00 ave 4725 max 4725 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: 71500.0 ave 71500 max 71500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71500 Ave neighs/atom = 131.19266 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 ghost atom cutoff = 7 binsize = 3.5, bins = 6 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.640 | 4.640 | 4.640 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2280.2407 0 -2280.2407 -13820.929 Loop time of 2.30002e-06 on 1 procs for 0 steps with 545 atoms 130.4% 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 | | 2.3e-06 | | |100.00 Nlocal: 545.000 ave 545 max 545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805.00 ave 4805 max 4805 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: 69502.0 ave 69502 max 69502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69502 Ave neighs/atom = 127.52661 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) = 4.640 | 4.640 | 4.640 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 -2280.2407 -2280.2407 20.440009 84.531586 3.7927804 -13820.929 -13820.929 -861.64233 -39905.788 -695.355 2.2899089 312.17508 Loop time of 2.20002e-06 on 1 procs for 0 steps with 545 atoms 227.3% 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 | | 2.2e-06 | | |100.00 Nlocal: 545.000 ave 545 max 545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805.00 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34751.0 ave 34751 max 34751 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69502.0 ave 69502 max 69502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69502 Ave neighs/atom = 127.52661 Neighbor list builds = 0 Dangerous builds = 0 545 -2280.24074832364 eV 2.2899089154271 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05