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 = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -57.6156 0) to (35.28 57.6156 8.96113) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.69032 5.57535 5.97408 Created 1491 atoms create_atoms CPU = 0.000740051 secs 1491 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.69032 5.57535 5.97408 Created 1491 atoms create_atoms CPU = 0.000619173 secs 1491 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 = 10 32 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 45 atoms, new total = 2937 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 = 10 32 3 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) = 6.093 | 6.093 | 6.093 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11668.368 0 -11668.368 -2622.7547 946 0 -11866.706 0 -11866.706 -71652.888 Loop time of 17.2009 on 1 procs for 946 steps with 2937 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11668.3676162 -11866.6946746 -11866.7063498 Force two-norm initial, final = 25.1411 0.332289 Force max component initial, final = 3.84299 0.0394884 Final line search alpha, max atom move = 1 0.0394884 Iterations, force evaluations = 946 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.735 | 16.735 | 16.735 | 0.0 | 97.29 Neigh | 0.23374 | 0.23374 | 0.23374 | 0.0 | 1.36 Comm | 0.11268 | 0.11268 | 0.11268 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1195 | | | 0.69 Nlocal: 2937 ave 2937 max 2937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9395 ave 9395 max 9395 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: 402128 ave 402128 max 402128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402128 Ave neighs/atom = 136.918 Neighbor list builds = 20 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 : 946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.477 | 6.477 | 6.477 Mbytes Step Temp E_pair E_mol TotEng Press Volume 946 0 -11866.706 0 -11866.706 -71652.888 36430.199 997 0 -11925.777 0 -11925.777 -21557.953 35268.157 Loop time of 0.504528 on 1 procs for 51 steps with 2937 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11866.7063498 -11925.7710411 -11925.7771536 Force two-norm initial, final = 2507.97 8.39188 Force max component initial, final = 2490.13 2.91979 Final line search alpha, max atom move = 8.35232e-05 0.000243871 Iterations, force evaluations = 51 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47454 | 0.47454 | 0.47454 | 0.0 | 94.06 Neigh | 0.012699 | 0.012699 | 0.012699 | 0.0 | 2.52 Comm | 0.0032074 | 0.0032074 | 0.0032074 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01408 | | | 2.79 Nlocal: 2937 ave 2937 max 2937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9487 ave 9487 max 9487 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: 409808 ave 409808 max 409808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409808 Ave neighs/atom = 139.533 Neighbor list builds = 1 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 = 10 32 3 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) = 6.615 | 6.615 | 6.615 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11925.777 0 -11925.777 -21557.953 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2937 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: 2937 ave 2937 max 2937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9458 ave 9458 max 9458 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: 413994 ave 413994 max 413994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413994 Ave neighs/atom = 140.958 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) = 6.615 | 6.615 | 6.615 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 -11925.777 -11925.777 33.542318 115.23129 9.1247142 -21557.953 -21557.953 99.535774 -64638.333 -135.06296 2.2670736 5177.7484 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2937 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 | | 2.146e-06 | | |100.00 Nlocal: 2937 ave 2937 max 2937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9458 ave 9458 max 9458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206997 ave 206997 max 206997 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 413994 ave 413994 max 413994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413994 Ave neighs/atom = 140.958 Neighbor list builds = 0 Dangerous builds = 0 2937 -11925.7771535646 eV 2.26707356576752 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:17