LAMMPS (24 Jan 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 = 3.6063 3.6063 3.6063 Created orthogonal box = (0 -49.5821 0) to (13.4935 49.5821 8.8336) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.78295 5.50872 5.88907 Created 508 atoms create_atoms CPU = 0.00101209 secs 508 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.78295 5.50872 5.88907 Created 508 atoms create_atoms CPU = 0.00082612 secs 508 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 3 17 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 11.9775 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 3 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 7.202 | 7.202 | 7.202 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4119.1199 0 -4119.1199 11218.706 61 0 -4180.5477 0 -4180.5477 -7210.3362 Loop time of 2.15977 on 1 procs for 61 steps with 1000 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 = -4119.11990957 -4180.54475681 -4180.54765098 Force two-norm initial, final = 67.6373 0.217202 Force max component initial, final = 14.3082 0.0211558 Final line search alpha, max atom move = 1 0.0211558 Iterations, force evaluations = 61 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1454 | 2.1454 | 2.1454 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010332 | 0.010332 | 0.010332 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004003 | | | 0.19 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11775 ave 11775 max 11775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619808 ave 619808 max 619808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619808 Ave neighs/atom = 619.808 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.202 | 7.202 | 7.202 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -4180.5477 0 -4180.5477 -7210.3362 11820.031 64 0 -4180.6005 0 -4180.6005 -2984.1239 11790.551 Loop time of 0.104283 on 1 procs for 3 steps with 1000 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 = -4180.54765098 -4180.60022046 -4180.60051882 Force two-norm initial, final = 54.9202 0.225411 Force max component initial, final = 47.9995 0.0295197 Final line search alpha, max atom move = 0.000323325 9.54447e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10277 | 0.10277 | 0.10277 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00107 | | | 1.03 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11500 ave 11500 max 11500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613578 ave 613578 max 613578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613578 Ave neighs/atom = 613.578 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 3 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 7.338 | 7.338 | 7.338 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4180.6005 0 -4180.6005 -2984.1239 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1000 atoms 314.6% 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 | | 9.537e-07 | | |100.00 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11524 ave 11524 max 11524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 614736 ave 614736 max 614736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 614736 Ave neighs/atom = 614.736 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) = 7.338 | 7.338 | 7.338 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 -4180.6005 -4180.6005 13.484498 99.16414 8.8174841 -2984.1239 -2984.1239 -4.0086384 -8947.1747 -1.1885144 2.3322052 364.54224 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1000 atoms 157.3% 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 | | 1.907e-06 | | |100.00 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11524 ave 11524 max 11524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307368 ave 307368 max 307368 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 614736 ave 614736 max 614736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 614736 Ave neighs/atom = 614.736 Neighbor list builds = 0 Dangerous builds = 0 1000 -4180.60051882389 eV 2.33220522319638 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02