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 = 3.65837 3.65837 3.65837 Created orthogonal box = (0 -54.1425 0) to (44.2042 54.1425 8.96113) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.44983 5.1914 5.97409 Created 1758 atoms create_atoms CPU = 0.00069809 secs 1758 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.44983 5.1914 5.97409 Created 1758 atoms create_atoms CPU = 0.00058198 secs 1758 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 = 13 30 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 46 atoms, new total = 3470 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 = 13 30 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) = 6.557 | 6.557 | 6.557 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13777.774 0 -13777.774 -478.28464 1095 0 -13997.897 0 -13997.897 -53193.286 Loop time of 22.1804 on 1 procs for 1095 steps with 3470 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 = -13777.7741605 -13997.8852511 -13997.8970088 Force two-norm initial, final = 39.9879 0.362632 Force max component initial, final = 6.61044 0.0492725 Final line search alpha, max atom move = 1 0.0492725 Iterations, force evaluations = 1095 2149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.671 | 21.671 | 21.671 | 0.0 | 97.70 Neigh | 0.222 | 0.222 | 0.222 | 0.0 | 1.00 Comm | 0.13653 | 0.13653 | 0.13653 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1514 | | | 0.68 Nlocal: 3470 ave 3470 max 3470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10182 ave 10182 max 10182 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: 475314 ave 475314 max 475314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475314 Ave neighs/atom = 136.978 Neighbor list builds = 17 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 : 1095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.559 | 6.559 | 6.559 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1095 0 -13997.897 0 -13997.897 -53193.286 42893.852 1140 0 -14035.704 0 -14035.704 -19170.302 41835.241 Loop time of 0.546068 on 1 procs for 45 steps with 3470 atoms 100.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13997.8970088 -14035.7033079 -14035.7043812 Force two-norm initial, final = 1921.33 3.74885 Force max component initial, final = 1914.74 1.32869 Final line search alpha, max atom move = 0.000189419 0.000251678 Iterations, force evaluations = 45 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51372 | 0.51372 | 0.51372 | 0.0 | 94.08 Neigh | 0.014254 | 0.014254 | 0.014254 | 0.0 | 2.61 Comm | 0.0031581 | 0.0031581 | 0.0031581 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01494 | | | 2.74 Nlocal: 3470 ave 3470 max 3470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10291 ave 10291 max 10291 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: 484074 ave 484074 max 484074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 484074 Ave neighs/atom = 139.503 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 = 12 30 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) = 6.695 | 6.695 | 6.695 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14035.704 0 -14035.704 -19170.302 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3470 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: 3470 ave 3470 max 3470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10249 ave 10249 max 10249 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: 487960 ave 487960 max 487960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 487960 Ave neighs/atom = 140.622 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) = 6.695 | 6.695 | 6.695 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 -14035.704 -14035.704 42.449193 108.28507 9.101317 -19170.302 -19170.302 37.745887 -57496.972 -51.68119 2.2777599 5608.1151 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3470 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: 3470 ave 3470 max 3470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10249 ave 10249 max 10249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 243980 ave 243980 max 243980 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 487960 ave 487960 max 487960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 487960 Ave neighs/atom = 140.622 Neighbor list builds = 0 Dangerous builds = 0 3470 -14035.7043811943 eV 2.27775989736862 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:22