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 = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0.0000000 -62.203701 0.0000000) to (35.911290 62.203701 6.0992294) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5248139 5.5820674 6.0992294 Created 1251 atoms create_atoms CPU = 0.001 seconds 1251 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5248139 5.5820674 6.0992294 Created 1251 atoms create_atoms CPU = 0.001 seconds 1251 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 = 11 36 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 22 atoms, new total = 2480 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 = 11 36 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) = 6.114 | 6.114 | 6.114 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10943.249 0 -10943.249 6802.7571 37 0 -10992.772 0 -10992.772 -2294.3841 Loop time of 5.32429 on 1 procs for 37 steps with 2480 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 = -10943.2492360454 -10992.7627751122 -10992.7722421042 Force two-norm initial, final = 77.621303 0.39332768 Force max component initial, final = 13.119312 0.089423131 Final line search alpha, max atom move = 1.0000000 0.089423131 Iterations, force evaluations = 37 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3167 | 5.3167 | 5.3167 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038577 | 0.0038577 | 0.0038577 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003759 | | | 0.07 Nlocal: 2480.00 ave 2480 max 2480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9043.00 ave 9043 max 9043 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: 329686.0 ave 329686 max 329686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 329686 Ave neighs/atom = 132.93790 Neighbor list builds = 0 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 : 37 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.115 | 6.115 | 6.115 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37 0 -10992.772 0 -10992.772 -2294.3841 27249.103 39 0 -10992.793 0 -10992.793 -573.13574 27223.8 Loop time of 0.319005 on 1 procs for 2 steps with 2480 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 = -10992.7722421042 -10992.7924214555 -10992.7930024795 Force two-norm initial, final = 54.273610 0.40973142 Force max component initial, final = 49.433273 0.092981608 Final line search alpha, max atom move = 0.00016472779 1.5316654e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3179 | 0.3179 | 0.3179 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002424 | 0.0002424 | 0.0002424 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008654 | | | 0.27 Nlocal: 2480.00 ave 2480 max 2480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9113.00 ave 9113 max 9113 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: 330650.0 ave 330650 max 330650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330650 Ave neighs/atom = 133.32661 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 = 11 36 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) = 6.253 | 6.253 | 6.253 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10992.793 0 -10992.793 -573.13574 Loop time of 2.20002e-06 on 1 procs for 0 steps with 2480 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: 2480.00 ave 2480 max 2480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9113.00 ave 9113 max 9113 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: 330686.0 ave 330686 max 330686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330686 Ave neighs/atom = 133.34113 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) = 6.253 | 6.253 | 6.253 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 -10992.793 -10992.793 35.905341 124.4074 6.0945757 -573.13574 -573.13574 -4.8836785 -1712.5275 -1.9960022 2.2360047 913.46612 Loop time of 2.2999e-06 on 1 procs for 0 steps with 2480 atoms 217.4% 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: 2480.00 ave 2480 max 2480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9113.00 ave 9113 max 9113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165343.0 ave 165343 max 165343 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330686.0 ave 330686 max 330686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330686 Ave neighs/atom = 133.34113 Neighbor list builds = 0 Dangerous builds = 0 2480 -10992.7930024795 eV 2.2360046783947 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06