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 = 3.9173716 3.9173716 3.9173716 Created orthogonal box = (0.0000000 -78.546974 0.0000000) to (45.346855 78.546974 6.7850866) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0913685 6.2521836 6.7850866 Created 1609 atoms create_atoms CPU = 0.001 seconds 1609 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0913685 6.2521836 6.7850866 Created 1609 atoms create_atoms CPU = 0.001 seconds 1609 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 14 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 31 atoms, new total = 3187 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 14 49 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.761 | 5.761 | 5.761 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -18276.133 0 -18276.133 -250.82423 53 0 -18328.811 0 -18328.811 -8667.791 Loop time of 2.75791 on 1 procs for 53 steps with 3187 atoms 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -18276.1330033608 -18328.7945477049 -18328.8106419129 Force two-norm initial, final = 58.751522 0.40718419 Force max component initial, final = 14.230012 0.070302941 Final line search alpha, max atom move = 0.78087528 0.054897829 Iterations, force evaluations = 53 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7473 | 2.7473 | 2.7473 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046799 | 0.0046799 | 0.0046799 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005956 | | | 0.22 Nlocal: 3187.00 ave 3187 max 3187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8580.00 ave 8580 max 8580 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: 246194.0 ave 246194 max 246194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246194 Ave neighs/atom = 77.249451 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 : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.768 | 5.768 | 5.768 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53 0 -18328.811 0 -18328.811 -8667.791 48335.033 56 0 -18329.158 0 -18329.158 -2841.9752 48177.341 Loop time of 0.295078 on 1 procs for 3 steps with 3187 atoms 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -18328.810641913 -18329.1575349326 -18329.1582425387 Force two-norm initial, final = 294.44909 0.45053322 Force max component initial, final = 232.73736 0.090355914 Final line search alpha, max atom move = 0.00013995259 1.2645544e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29367 | 0.29367 | 0.29367 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002778 | 0.0002778 | 0.0002778 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001127 | | | 0.38 Nlocal: 3187.00 ave 3187 max 3187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8625.00 ave 8625 max 8625 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: 246808.0 ave 246808 max 246808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246808 Ave neighs/atom = 77.442109 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 14 49 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.906 | 5.906 | 5.906 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -18329.158 0 -18329.158 -2841.9752 Loop time of 2.40002e-06 on 1 procs for 0 steps with 3187 atoms 125.0% 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 | | 2.4e-06 | | |100.00 Nlocal: 3187.00 ave 3187 max 3187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8631.00 ave 8631 max 8631 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: 246824.0 ave 246824 max 246824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246824 Ave neighs/atom = 77.447129 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) = 5.906 | 5.906 | 5.906 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 -18329.158 -18329.158 45.288928 157.09395 6.7716007 -2841.9752 -2841.9752 -3.0010206 -8522.6187 -0.30582277 2.4787487 1268.2597 Loop time of 2.50002e-06 on 1 procs for 0 steps with 3187 atoms 200.0% 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 | | 2.5e-06 | | |100.00 Nlocal: 3187.00 ave 3187 max 3187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8631.00 ave 8631 max 8631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 123412.0 ave 123412 max 123412 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 246824.0 ave 246824 max 246824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246824 Ave neighs/atom = 77.447129 Neighbor list builds = 0 Dangerous builds = 0 3187 -18329.1582425387 eV 2.478748726668 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03