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 = 3.6041287 3.6041287 3.6041287 Created orthogonal box = (0.0000000 -38.821258 0.0000000) to (19.408827 38.821258 3.6041287) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6848892 4.6848892 3.6041287 Created 233 atoms create_atoms CPU = 0.007 seconds 233 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6848892 4.6848892 3.6041287 Created 233 atoms create_atoms CPU = 0.000 seconds 233 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 6 24 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 456 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 6 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.461 | 4.461 | 4.461 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1877.3763 0 -1877.3763 909.06348 54 0 -1892.8684 0 -1892.8684 -19206.073 Loop time of 1.18859 on 1 procs for 54 steps with 456 atoms 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1877.37633500951 -1892.86663779926 -1892.86839901325 Force two-norm initial, final = 18.622928 0.14270241 Force max component initial, final = 6.4613115 0.043044371 Final line search alpha, max atom move = 1.0000000 0.043044371 Iterations, force evaluations = 54 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1833 | 1.1833 | 1.1833 | 0.0 | 99.56 Neigh | 0.0013574 | 0.0013574 | 0.0013574 | 0.0 | 0.11 Comm | 0.0023417 | 0.0023417 | 0.0023417 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00157 | | | 0.13 Nlocal: 456.000 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3518.00 ave 3518 max 3518 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: 39252.0 ave 39252 max 39252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39252 Ave neighs/atom = 86.078947 Neighbor list builds = 1 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 : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -1892.8684 0 -1892.8684 -19206.073 5431.2422 616 0 -1917.3114 0 -1917.3114 -11862.842 5391.6118 Loop time of 6.09985 on 1 procs for 562 steps with 456 atoms 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1892.86839901325 -1917.31075483251 -1917.31138627256 Force two-norm initial, final = 106.85034 3.1745362 Force max component initial, final = 106.19601 2.1916889 Final line search alpha, max atom move = 0.00063612674 0.0013941919 Iterations, force evaluations = 562 629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0126 | 6.0126 | 6.0126 | 0.0 | 98.57 Neigh | 0.0031487 | 0.0031487 | 0.0031487 | 0.0 | 0.05 Comm | 0.033836 | 0.033836 | 0.033836 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05025 | | | 0.82 Nlocal: 456.000 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3690.00 ave 3690 max 3690 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: 45240.0 ave 45240 max 45240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45240 Ave neighs/atom = 99.210526 Neighbor list builds = 2 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 6 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.600 | 4.600 | 4.600 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1917.3114 0 -1917.3114 -11862.842 Loop time of 2.20002e-06 on 1 procs for 0 steps with 456 atoms 136.4% 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 | | 2.2e-06 | | |100.00 Nlocal: 456.000 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3690.00 ave 3690 max 3690 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: 45118.0 ave 45118 max 45118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45118 Ave neighs/atom = 98.942982 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) = 4.600 | 4.600 | 4.600 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 -1917.3114 -1917.3114 17.694423 77.642516 3.9244844 -11862.842 -11862.842 -338.79349 -34540.558 -709.17428 2.287524 767.3617 Loop time of 2.20002e-06 on 1 procs for 0 steps with 456 atoms 136.4% 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 | | 2.2e-06 | | |100.00 Nlocal: 456.000 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3690.00 ave 3690 max 3690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22559.0 ave 22559 max 22559 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45118.0 ave 45118 max 45118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45118 Ave neighs/atom = 98.942982 Neighbor list builds = 0 Dangerous builds = 0 456 -1917.31138627256 eV 2.2875240228282 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07