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 -43.785854 0.0000000) to (35.748052 43.785854 8.8453488) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1068645 5.0632526 5.8968992 Created 1184 atoms create_atoms CPU = 0.001 seconds 1184 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1068645 5.0632526 5.8968992 Created 1184 atoms create_atoms CPU = 0.001 seconds 1184 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 26 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 2320 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 26 3 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) = 5.967 | 5.967 | 5.967 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9753.3036 0 -9753.3036 -2530.3521 49 0 -9806.3428 0 -9806.3428 -14363.535 Loop time of 8.56889 on 1 procs for 49 steps with 2320 atoms 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9753.30360595349 -9806.33477364384 -9806.34280915909 Force two-norm initial, final = 32.827805 0.42281887 Force max component initial, final = 5.3798780 0.056192297 Final line search alpha, max atom move = 1.0000000 0.056192297 Iterations, force evaluations = 49 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5503 | 8.5503 | 8.5503 | 0.0 | 99.78 Neigh | 0.0094862 | 0.0094862 | 0.0094862 | 0.0 | 0.11 Comm | 0.0042424 | 0.0042424 | 0.0042424 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00484 | | | 0.06 Nlocal: 2320.00 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7201.00 ave 7201 max 7201 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: 288464.0 ave 288464 max 288464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288464 Ave neighs/atom = 124.33793 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 : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.968 | 5.968 | 5.968 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -9806.3428 0 -9806.3428 -14363.535 27690.523 60 0 -9808.0076 0 -9808.0076 -2756.3723 27496.487 Loop time of 1.09614 on 1 procs for 11 steps with 2320 atoms 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9806.34280915909 -9808.00512049219 -9808.00762746554 Force two-norm initial, final = 347.70546 1.6376334 Force max component initial, final = 340.32904 0.98408233 Final line search alpha, max atom move = 0.00012678784 0.00012476967 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0931 | 1.0931 | 1.0931 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005429 | 0.0005429 | 0.0005429 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002513 | | | 0.23 Nlocal: 2320.00 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7216.00 ave 7216 max 7216 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: 280320.0 ave 280320 max 280320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280320 Ave neighs/atom = 120.82759 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 26 3 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) = 5.724 | 5.724 | 5.724 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9808.0076 0 -9808.0076 -2756.3723 Loop time of 2.10002e-06 on 1 procs for 0 steps with 2320 atoms 142.9% 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: 2320.00 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7222.00 ave 7222 max 7222 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: 283568.0 ave 283568 max 283568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283568 Ave neighs/atom = 122.22759 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) = 5.724 | 5.724 | 5.724 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 -9808.0076 -9808.0076 35.377171 87.571708 8.8754481 -2756.3723 -2756.3723 52.260336 -8378.9131 57.536031 2.2160613 2364.7613 Loop time of 2.70002e-06 on 1 procs for 0 steps with 2320 atoms 185.2% 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: 2320.00 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7222.00 ave 7222 max 7222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141784.0 ave 141784 max 141784 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283568.0 ave 283568 max 283568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283568 Ave neighs/atom = 122.22759 Neighbor list builds = 0 Dangerous builds = 0 2320 -9808.00762746554 eV 2.21606127947241 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10