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 = 3.5673230 3.5673230 3.5673230 Created orthogonal box = (0.0000000 -68.250475 0.0000000) to (39.402370 68.250475 6.1787847) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8134645 5.2210749 6.1787847 Created 1466 atoms create_atoms CPU = 0.002 seconds 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8134645 5.2210749 6.1787847 Created 1466 atoms create_atoms CPU = 0.001 seconds 1466 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 15 49 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, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2900 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 15 49 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 5.390 | 5.390 | 5.390 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12172.781 0 -12172.781 -2514.0192 173 0 -12242.3 0 -12242.3 38557.897 Loop time of 11.9935 on 1 procs for 173 steps with 2900 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12172.7807412804 -12242.2901407229 -12242.2997572127 Force two-norm initial, final = 48.261952 0.51356854 Force max component initial, final = 9.2022832 0.081262583 Final line search alpha, max atom move = 1.0000000 0.081262583 Iterations, force evaluations = 173 330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.94 | 11.94 | 11.94 | 0.0 | 99.55 Neigh | 0.014805 | 0.014805 | 0.014805 | 0.0 | 0.12 Comm | 0.01868 | 0.01868 | 0.01868 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02009 | | | 0.17 Nlocal: 2900.00 ave 2900 max 2900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9189.00 ave 9189 max 9189 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: 167460.0 ave 167460 max 167460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167460 Ave neighs/atom = 57.744828 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 : 173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.391 | 5.391 | 5.391 Mbytes Step Temp E_pair E_mol TotEng Press Volume 173 0 -12242.3 0 -12242.3 38557.897 33232.352 182 0 -12247.703 0 -12247.703 1048.2394 33640.427 Loop time of 0.437663 on 1 procs for 9 steps with 2900 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12242.2997572127 -12247.7024147536 -12247.7028023004 Force two-norm initial, final = 1231.5789 3.7060331 Force max component initial, final = 920.60520 1.1411339 Final line search alpha, max atom move = 0.00012621711 0.00014403062 Iterations, force evaluations = 9 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43423 | 0.43423 | 0.43423 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006283 | 0.0006283 | 0.0006283 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002806 | | | 0.64 Nlocal: 2900.00 ave 2900 max 2900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9178.00 ave 9178 max 9178 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: 174280.0 ave 174280 max 174280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174280 Ave neighs/atom = 60.096552 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 15 49 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 5.528 | 5.528 | 5.528 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12247.703 0 -12247.703 1048.2394 Loop time of 2.20002e-06 on 1 procs for 0 steps with 2900 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: 2900.00 ave 2900 max 2900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9155.00 ave 9155 max 9155 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: 164104.0 ave 164104 max 164104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164104 Ave neighs/atom = 56.587586 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) = 5.528 | 5.528 | 5.528 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 -12247.703 -12247.703 39.576438 136.50095 6.2271471 1048.2394 1048.2394 54.588329 3064.2603 25.869519 2.3172898 1239.7839 Loop time of 2.6999e-06 on 1 procs for 0 steps with 2900 atoms 222.2% 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 | | 2.7e-06 | | |100.00 Nlocal: 2900.00 ave 2900 max 2900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9155.00 ave 9155 max 9155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82052.0 ave 82052 max 82052 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 164104.0 ave 164104 max 164104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164104 Ave neighs/atom = 56.587586 Neighbor list builds = 0 Dangerous builds = 0 2900 -12247.7028023004 eV 2.31728975269326 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12