LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.99461 3.99461 3.99461 Created orthogonal box = (0 -60.8481 0) to (30.422 60.8481 3.99461) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.24518 5.24518 3.99461 Created 465 atoms create_atoms CPU = 0.000260115 secs 465 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.24518 5.24518 3.99461 Created 465 atoms create_atoms CPU = 0.000136137 secs 465 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 = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 9 33 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 7.6001 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 15 atoms, new total = 915 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 9 33 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6001 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) = 4.986 | 4.986 | 4.986 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2990.322 0 -2990.322 -18.904389 174 0 -2997.0566 0 -2997.0566 -3731.7712 Loop time of 2.17959 on 1 procs for 174 steps with 915 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2990.32200101 -2997.05664298 -2997.05664298 Force two-norm initial, final = 7.76616 0.00659814 Force max component initial, final = 2.24542 0.00206754 Final line search alpha, max atom move = 0.000244141 5.04771e-07 Iterations, force evaluations = 174 357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1527 | 2.1527 | 2.1527 | 0.0 | 98.77 Neigh | 0.0051932 | 0.0051932 | 0.0051932 | 0.0 | 0.24 Comm | 0.013999 | 0.013999 | 0.013999 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007701 | | | 0.35 Nlocal: 915 ave 915 max 915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6785 ave 6785 max 6785 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: 119650 ave 119650 max 119650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119650 Ave neighs/atom = 130.765 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.986 | 4.986 | 4.986 Mbytes Step Temp E_pair E_mol TotEng Press Volume 174 0 -2997.0566 0 -2997.0566 -3731.7712 14789.01 201 0 -2997.1429 0 -2997.1429 -1215.4528 14694.147 Loop time of 0.535898 on 1 procs for 27 steps with 915 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2997.05664298 -2997.14293196 -2997.14293196 Force two-norm initial, final = 38.1253 0.287854 Force max component initial, final = 28.3682 0.243912 Final line search alpha, max atom move = 1.16411e-07 2.83942e-08 Iterations, force evaluations = 27 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52315 | 0.52315 | 0.52315 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029204 | 0.0029204 | 0.0029204 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009826 | | | 1.83 Nlocal: 915 ave 915 max 915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6785 ave 6785 max 6785 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: 119934 ave 119934 max 119934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119934 Ave neighs/atom = 131.075 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 8 33 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6001 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) = 5.123 | 5.123 | 5.123 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2997.1429 0 -2997.1429 -1215.4528 Loop time of 9.53674e-07 on 1 procs for 0 steps with 915 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 915 ave 915 max 915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6790 ave 6790 max 6790 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: 120120 ave 120120 max 120120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120120 Ave neighs/atom = 131.279 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.123 | 5.123 | 5.123 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 -2997.1429 -2997.1429 30.329387 121.69611 3.9811087 -1215.4528 -1215.4528 26.513964 -3689.3571 16.484554 2.5010645 483.66727 Loop time of 9.53674e-07 on 1 procs for 0 steps with 915 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 915 ave 915 max 915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6790 ave 6790 max 6790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60060 ave 60060 max 60060 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120120 ave 120120 max 120120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120120 Ave neighs/atom = 131.279 Neighbor list builds = 0 Dangerous builds = 0 915 -2997.14293195659 eV 2.50106445063745 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02