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 = 3.14741 3.14741 3.14741 Created orthogonal box = (0 -40.7983 0) to (23.5531 40.7983 5.45148) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.04709 4.85657 5.45148 Created 340 atoms create_atoms CPU = 0.00030303 secs 340 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.04709 4.85657 5.45148 Created 340 atoms create_atoms CPU = 0.000174046 secs 340 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 = 8.1961 ghost atom cutoff = 8.1961 binsize = 4.09805, bins = 6 20 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 8.1961 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 672 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 = 8.1961 ghost atom cutoff = 8.1961 binsize = 4.09805, bins = 6 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.1961 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) = 4.92 | 4.92 | 4.92 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4579.3495 0 -4579.3495 25086.321 33 0 -4625.7448 0 -4625.7448 11538.964 Loop time of 0.127645 on 1 procs for 33 steps with 672 atoms 101.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4579.34954814 -4625.74117851 -4625.74481431 Force two-norm initial, final = 50.1348 0.161907 Force max component initial, final = 10.2985 0.0183175 Final line search alpha, max atom move = 1 0.0183175 Iterations, force evaluations = 33 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12516 | 0.12516 | 0.12516 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015593 | 0.0015593 | 0.0015593 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009255 | | | 0.73 Nlocal: 672 ave 672 max 672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 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: 111328 ave 111328 max 111328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111328 Ave neighs/atom = 165.667 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) = 4.92 | 4.92 | 4.92 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33 0 -4625.7448 0 -4625.7448 11538.964 10476.944 36 0 -4625.8376 0 -4625.8376 2866.5922 10503.974 Loop time of 0.0149462 on 1 procs for 3 steps with 672 atoms 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4625.74481431 -4625.83624177 -4625.8376431 Force two-norm initial, final = 94.7615 0.180186 Force max component initial, final = 78.8778 0.0159001 Final line search alpha, max atom move = 0.000148409 2.35973e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014268 | 0.014268 | 0.014268 | 0.0 | 95.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 1.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005155 | | | 3.45 Nlocal: 672 ave 672 max 672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 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: 109528 ave 109528 max 109528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109528 Ave neighs/atom = 162.988 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 = 8.1961 ghost atom cutoff = 8.1961 binsize = 4.09805, bins = 6 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.1961 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) = 5.058 | 5.058 | 5.058 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4625.8376 0 -4625.8376 2866.5922 Loop time of 9.53674e-07 on 1 procs for 0 steps with 672 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: 672 ave 672 max 672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 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: 109168 ave 109168 max 109168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109168 Ave neighs/atom = 162.452 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) = 5.058 | 5.058 | 5.058 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 -4625.8376 -4625.8376 23.568775 81.596604 5.46191 2866.5922 2866.5922 0.34046553 8601.8647 -2.428622 2.473922 496.06818 Loop time of 9.53674e-07 on 1 procs for 0 steps with 672 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: 672 ave 672 max 672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54584 ave 54584 max 54584 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 109168 ave 109168 max 109168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109168 Ave neighs/atom = 162.452 Neighbor list builds = 0 Dangerous builds = 0 672 -4604.22485974317 eV 2.47392198058211 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00