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 -43.7277 0) to (35.7006 43.7277 8.8336) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.10008 5.05653 5.88907 Created 1182 atoms create_atoms CPU = 0.00145912 secs 1182 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.10008 5.05653 5.88907 Created 1182 atoms create_atoms CPU = 0.00120592 secs 1182 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 = 6 15 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 44 atoms, new total = 2320 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 = 6 15 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) = 14.39 | 14.39 | 14.39 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9578.5372 0 -9578.5372 2698.2613 50 0 -9672.1854 0 -9672.1854 -13201.224 Loop time of 6.27048 on 1 procs for 50 steps with 2320 atoms 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9578.5372104 -9672.17753093 -9672.18544262 Force two-norm initial, final = 60.0872 0.399723 Force max component initial, final = 8.50247 0.0375064 Final line search alpha, max atom move = 1 0.0375064 Iterations, force evaluations = 50 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1687 | 6.1687 | 6.1687 | 0.0 | 98.38 Neigh | 0.051767 | 0.051767 | 0.051767 | 0.0 | 0.83 Comm | 0.029514 | 0.029514 | 0.029514 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02054 | | | 0.33 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16156 ave 16156 max 16156 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: 1.41993e+06 ave 1.41993e+06 max 1.41993e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1419932 Ave neighs/atom = 612.04 Neighbor list builds = 1 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 : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.39 | 14.39 | 14.39 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -9672.1854 0 -9672.1854 -13201.224 27580.341 54 0 -9672.8038 0 -9672.8038 -3214.4677 27415.75 Loop time of 0.324733 on 1 procs for 4 steps with 2320 atoms 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9672.18544262 -9672.79792044 -9672.80384328 Force two-norm initial, final = 289.521 0.688745 Force max component initial, final = 226.653 0.385459 Final line search alpha, max atom move = 4.56147e-05 1.75826e-05 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32001 | 0.32001 | 0.32001 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021088 | 0.0021088 | 0.0021088 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00261 | | | 0.80 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16206 ave 16206 max 16206 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: 1.4168e+06 ave 1.4168e+06 max 1.4168e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1416802 Ave neighs/atom = 610.691 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 = 6 15 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) = 13.91 | 13.91 | 13.91 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9672.8038 0 -9672.8038 -3214.4677 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2320 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16222 ave 16222 max 16222 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: 1.42195e+06 ave 1.42195e+06 max 1.42195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1421948 Ave neighs/atom = 612.909 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) = 13.91 | 13.91 | 13.91 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 -9672.8038 -9672.8038 35.605643 87.455403 8.8042966 -3214.4677 -3214.4677 -22.466339 -9634.325 13.388315 2.2792668 1394.7824 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2320 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16222 ave 16222 max 16222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710974 ave 710974 max 710974 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.42195e+06 ave 1.42195e+06 max 1.42195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1421948 Ave neighs/atom = 612.909 Neighbor list builds = 0 Dangerous builds = 0 2320 -9672.80384327733 eV 2.27926684949332 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07