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 = 3.6110985 3.6110985 3.6110985 Created orthogonal box = (0.0000000 -51.580415 0.0000000) to (36.470308 51.580415 5.1068645) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7208326 4.5508944 5.1068645 Created 824 atoms create_atoms CPU = 0.001 seconds 824 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7208326 4.5508944 5.1068645 Created 824 atoms create_atoms CPU = 0.000 seconds 824 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 31 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 1616 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.523 | 5.523 | 5.523 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6796.8907 0 -6796.8907 1276.9694 208 0 -6842.1465 0 -6842.1465 -12401.739 Loop time of 22.1977 on 1 procs for 208 steps with 1616 atoms 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6796.89067608829 -6842.14023951309 -6842.14649163332 Force two-norm initial, final = 33.737387 0.23930030 Force max component initial, final = 5.4518423 0.036130001 Final line search alpha, max atom move = 1.0000000 0.036130001 Iterations, force evaluations = 208 380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.125 | 22.125 | 22.125 | 0.0 | 99.67 Neigh | 0.017665 | 0.017665 | 0.017665 | 0.0 | 0.08 Comm | 0.02025 | 0.02025 | 0.02025 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03493 | | | 0.16 Nlocal: 1616.00 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709.00 ave 7709 max 7709 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: 192316.0 ave 192316 max 192316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192316 Ave neighs/atom = 119.00743 Neighbor list builds = 3 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 : 208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.523 | 5.523 | 5.523 Mbytes Step Temp E_pair E_mol TotEng Press Volume 208 0 -6842.1465 0 -6842.1465 -12401.739 19213.593 219 0 -6843.4894 0 -6843.4894 1276.6853 19056.433 Loop time of 0.859887 on 1 procs for 11 steps with 1616 atoms 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6842.14649163335 -6843.48934802227 -6843.48939535509 Force two-norm initial, final = 284.15687 0.78204483 Force max component initial, final = 276.54518 0.45946516 Final line search alpha, max atom move = 0.00099342181 0.00045644271 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8571 | 0.8571 | 0.8571 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000573 | 0.000573 | 0.000573 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002219 | | | 0.26 Nlocal: 1616.00 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7758.00 ave 7758 max 7758 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: 191260.0 ave 191260 max 191260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191260 Ave neighs/atom = 118.35396 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.280 | 5.280 | 5.280 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6843.4894 0 -6843.4894 1276.6853 Loop time of 2.30002e-06 on 1 procs for 0 steps with 1616 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: 1616.00 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7767.00 ave 7767 max 7767 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: 195472.0 ave 195472 max 195472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195472 Ave neighs/atom = 120.96040 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) = 5.280 | 5.280 | 5.280 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 -6843.4894 -6843.4894 36.105059 103.16083 5.1163321 1276.6853 1276.6853 38.242825 3765.3377 26.475535 2.3961964 1916.0353 Loop time of 2.50002e-06 on 1 procs for 0 steps with 1616 atoms 200.0% 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 | | 2.5e-06 | | |100.00 Nlocal: 1616.00 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7767.00 ave 7767 max 7767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97736.0 ave 97736 max 97736 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195472.0 ave 195472 max 195472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195472 Ave neighs/atom = 120.96040 Neighbor list builds = 0 Dangerous builds = 0 1616 -6843.48939535509 eV 2.39619640318947 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:23