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 = 2.85532 2.85532 2.85532 Created orthogonal box = (0 -29.1216 0) to (25.2175 29.1216 4.94557) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.52623 4.4798 4.94557 Created 317 atoms create_atoms CPU = 0.000198126 secs 317 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.52623 4.4798 4.94557 Created 317 atoms create_atoms CPU = 0.000106096 secs 317 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 7 16 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 11 atoms, new total = 623 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 7 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.521 | 4.521 | 4.521 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2505.4384 0 -2505.4384 28636.238 33 0 -2550.2098 0 -2550.2098 3181.3196 Loop time of 0.129192 on 1 procs for 33 steps with 623 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2505.43844541 -2550.20739934 -2550.20975919 Force two-norm initial, final = 76.4845 0.180684 Force max component initial, final = 19.2096 0.0378321 Final line search alpha, max atom move = 1 0.0378321 Iterations, force evaluations = 33 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1266 | 0.1266 | 0.1266 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015991 | 0.0015991 | 0.0015991 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009928 | | | 0.77 Nlocal: 623 ave 623 max 623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4325 ave 4325 max 4325 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: 84826 ave 84826 max 84826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84826 Ave neighs/atom = 136.157 Neighbor list builds = 0 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 : 33 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.521 | 4.521 | 4.521 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33 0 -2550.2098 0 -2550.2098 3181.3196 7263.7962 35 0 -2550.2165 0 -2550.2165 2808.0597 7265.2279 Loop time of 0.00761104 on 1 procs for 2 steps with 623 atoms 131.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2550.20975919 -2550.21614341 -2550.21646405 Force two-norm initial, final = 11.7994 0.179257 Force max component initial, final = 10.3916 0.0357326 Final line search alpha, max atom move = 0.000302841 1.08213e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0072289 | 0.0072289 | 0.0072289 | 0.0 | 94.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 1.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002851 | | | 3.75 Nlocal: 623 ave 623 max 623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4295 ave 4295 max 4295 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: 85412 ave 85412 max 85412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85412 Ave neighs/atom = 137.098 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 7 16 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.658 | 4.658 | 4.658 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2550.2165 0 -2550.2165 2808.0597 Loop time of 9.53674e-07 on 1 procs for 0 steps with 623 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: 623 ave 623 max 623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4291 ave 4291 max 4291 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: 85418 ave 85418 max 85418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85418 Ave neighs/atom = 137.108 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) = 4.658 | 4.658 | 4.658 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 -2550.2165 -2550.2165 25.199629 58.243135 4.9500588 2808.0597 2808.0597 1.7290592 8422.6196 -0.16948868 2.2301959 500.74994 Loop time of 1.90735e-06 on 1 procs for 0 steps with 623 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 | | 1.907e-06 | | |100.00 Nlocal: 623 ave 623 max 623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4291 ave 4291 max 4291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42709 ave 42709 max 42709 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 85418 ave 85418 max 85418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85418 Ave neighs/atom = 137.108 Neighbor list builds = 0 Dangerous builds = 0 623 -2550.21646405017 eV 2.23019591327988 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00