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 = 4.05 4.05 4.05 Created orthogonal box = (0 -69.6829 0) to (34.8394 69.6829 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.64964 5.64964 4.05 Created 594 atoms create_atoms CPU = 0.000337124 secs 594 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.64964 5.64964 4.05 Created 594 atoms create_atoms CPU = 0.000197172 secs 594 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 8 32 1 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 8.72488 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1176 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 8 32 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 5.46 | 5.46 | 5.46 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3936.2471 0 -3936.2471 -295.5104 56 0 -3944.5003 0 -3944.5003 -2492.8724 Loop time of 0.481238 on 1 procs for 56 steps with 1176 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3936.24710336 -3944.49658957 -3944.5002689 Force two-norm initial, final = 8.51327 0.141409 Force max component initial, final = 2.29463 0.0112685 Final line search alpha, max atom move = 1 0.0112685 Iterations, force evaluations = 56 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46741 | 0.46741 | 0.46741 | 0.0 | 97.13 Neigh | 0.005636 | 0.005636 | 0.005636 | 0.0 | 1.17 Comm | 0.0052433 | 0.0052433 | 0.0052433 | 0.0 | 1.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002953 | | | 0.61 Nlocal: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8759 ave 8759 max 8759 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: 204564 ave 204564 max 204564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204564 Ave neighs/atom = 173.949 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 : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.46 | 5.46 | 5.46 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -3944.5003 0 -3944.5003 -2492.8724 19664.458 59 0 -3944.5464 0 -3944.5464 -216.72382 19607.611 Loop time of 0.03421 on 1 procs for 3 steps with 1176 atoms 116.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3944.5002689 -3944.54623847 -3944.54642581 Force two-norm initial, final = 44.5713 0.14877 Force max component initial, final = 33.2302 0.0300831 Final line search alpha, max atom move = 0.000831812 2.50235e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032943 | 0.032943 | 0.032943 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009542 | | | 2.79 Nlocal: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8754 ave 8754 max 8754 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: 204860 ave 204860 max 204860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204860 Ave neighs/atom = 174.201 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 8 32 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 5.597 | 5.597 | 5.597 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3944.5464 0 -3944.5464 -216.72382 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1176 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: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8764 ave 8764 max 8764 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: 204892 ave 204892 max 204892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204892 Ave neighs/atom = 174.228 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) = 5.597 | 5.597 | 5.597 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 -3944.5464 -3944.5464 34.799052 139.36576 4.0429761 -216.72382 -216.72382 -2.4553006 -647.13555 -0.58059483 2.5679713 407.78025 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1176 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: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8764 ave 8764 max 8764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102446 ave 102446 max 102446 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 204892 ave 204892 max 204892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204892 Ave neighs/atom = 174.228 Neighbor list builds = 0 Dangerous builds = 0 1176 -3932.94048000483 eV 2.56797129894365 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00