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 = 4.05153 4.05153 4.05153 Created orthogonal box = (0 -51.2523 0) to (12.8121 51.2523 4.05153) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.12482 5.12482 4.05153 Created 162 atoms create_atoms CPU = 0.000147104 secs 162 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.12482 5.12482 4.05153 Created 162 atoms create_atoms CPU = 4.1008e-05 secs 162 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 4 26 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 7.95414 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 318 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 4 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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) = 4.453 | 4.453 | 4.453 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1031.7569 0 -1031.7569 33479.21 316 0 -1063.78 0 -1063.78 4320.2914 Loop time of 0.651061 on 1 procs for 316 steps with 318 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1031.75688479 -1063.78001168 -1063.78001168 Force two-norm initial, final = 79.2222 1.0684e-06 Force max component initial, final = 20.423 2.02989e-07 Final line search alpha, max atom move = 1 2.02989e-07 Iterations, force evaluations = 316 623 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63171 | 0.63171 | 0.63171 | 0.0 | 97.03 Neigh | 0.0011389 | 0.0011389 | 0.0011389 | 0.0 | 0.17 Comm | 0.012645 | 0.012645 | 0.012645 | 0.0 | 1.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005565 | | | 0.85 Nlocal: 318 ave 318 max 318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3797 ave 3797 max 3797 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: 41960 ave 41960 max 41960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41960 Ave neighs/atom = 131.95 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 : 316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.453 | 4.453 | 4.453 Mbytes Step Temp E_pair E_mol TotEng Press Volume 316 0 -1063.78 0 -1063.78 4320.2914 5320.8413 1054 0 -1063.7897 0 -1063.7897 2265.8493 5332.0464 Loop time of 1.53956 on 1 procs for 738 steps with 318 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1063.78001168 -1063.78970891 -1063.78970891 Force two-norm initial, final = 11.0201 6.39372e-06 Force max component initial, final = 9.45902 5.89287e-06 Final line search alpha, max atom move = 1 5.89287e-06 Iterations, force evaluations = 738 1475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4233 | 1.4233 | 1.4233 | 0.0 | 92.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028738 | 0.028738 | 0.028738 | 0.0 | 1.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08748 | | | 5.68 Nlocal: 318 ave 318 max 318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3795 ave 3795 max 3795 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: 42028 ave 42028 max 42028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42028 Ave neighs/atom = 132.164 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 4 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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) = 4.59 | 4.59 | 4.59 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1063.7897 0 -1063.7897 2265.8493 Loop time of 1.19209e-06 on 1 procs for 0 steps with 318 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 | | 1.192e-06 | | |100.00 Nlocal: 318 ave 318 max 318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3785 ave 3785 max 3785 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: 42028 ave 42028 max 42028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42028 Ave neighs/atom = 132.164 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) = 4.59 | 4.59 | 4.59 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 -1063.7897 -1063.7897 12.813684 102.50451 4.059541 2265.8493 2265.8493 0.0017709177 6797.5463 -0.00014977626 2.6685663 219.85208 Loop time of 1.19209e-06 on 1 procs for 0 steps with 318 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 | | 1.192e-06 | | |100.00 Nlocal: 318 ave 318 max 318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3785 ave 3785 max 3785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21014 ave 21014 max 21014 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42028 ave 42028 max 42028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42028 Ave neighs/atom = 132.164 Neighbor list builds = 0 Dangerous builds = 0 318 -1063.78970890791 eV 2.668566299025 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02