LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 -57.6284 0) to (40.747 57.6284 4.97803) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.08164 5.59048 4.97803 Created 1075 atoms create_atoms CPU = 0.000812054 secs 1075 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.08164 5.59048 4.97803 Created 1075 atoms create_atoms CPU = 0.000684977 secs 1075 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 31 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 2128 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 6.056 | 6.056 | 6.056 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9412.0948 0 -9412.0948 5788.5053 37 0 -9448.5317 0 -9448.5317 -6546.6954 Loop time of 0.463424 on 1 procs for 37 steps with 2128 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9412.09483135 -9448.52315307 -9448.53165061 Force two-norm initial, final = 46.5539 0.344002 Force max component initial, final = 15.8693 0.0347311 Final line search alpha, max atom move = 1 0.0347311 Iterations, force evaluations = 37 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44817 | 0.44817 | 0.44817 | 0.0 | 96.71 Neigh | 0.0077679 | 0.0077679 | 0.0077679 | 0.0 | 1.68 Comm | 0.0043581 | 0.0043581 | 0.0043581 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003127 | | | 0.67 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11890 ave 11890 max 11890 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: 369336 ave 369336 max 369336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 369336 Ave neighs/atom = 173.56 Neighbor list builds = 1 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 : 37 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.056 | 6.056 | 6.056 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37 0 -9448.5317 0 -9448.5317 -6546.6954 23378.663 40 0 -9448.637 0 -9448.637 -3428.7572 23337.73 Loop time of 0.0441191 on 1 procs for 3 steps with 2128 atoms 113.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9448.53165061 -9448.63467176 -9448.63701547 Force two-norm initial, final = 98.8509 3.82661 Force max component initial, final = 98.1787 3.59961 Final line search alpha, max atom move = 7.52992e-05 0.000271048 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042556 | 0.042556 | 0.042556 | 0.0 | 96.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001205 | | | 2.73 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11916 ave 11916 max 11916 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: 369416 ave 369416 max 369416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 369416 Ave neighs/atom = 173.598 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 6.194 | 6.194 | 6.194 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9448.637 0 -9448.637 -3428.7572 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11908 ave 11908 max 11908 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: 369536 ave 369536 max 369536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 369536 Ave neighs/atom = 173.654 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) = 6.194 | 6.194 | 6.194 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 -9448.637 -9448.637 40.761456 115.25684 4.9675496 -3428.7572 -3428.7572 -85.525402 -9954.147 -246.59931 2.3443975 811.11789 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11908 ave 11908 max 11908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184768 ave 184768 max 184768 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 369536 ave 369536 max 369536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 369536 Ave neighs/atom = 173.654 Neighbor list builds = 0 Dangerous builds = 0 2128 -9371.06669864844 eV 2.344397454496 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00