LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.15825 3.15825 3.15825 Created orthogonal box = (0 -34.1649 0) to (11.3872 34.1649 3.15825) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.37971 4.37971 3.15825 Created 79 atoms create_atoms CPU = 0.000390053 secs 79 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.37971 4.37971 3.15825 Created 79 atoms create_atoms CPU = 0.000145912 secs 79 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 3 17 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 8.48804 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 154 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 3 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 4.404 | 4.404 | 4.404 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -944.98363 0 -944.98363 30027.629 59 0 -974.20778 0 -974.20778 -16570.591 Loop time of 0.185908 on 1 procs for 59 steps with 154 atoms 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -944.983627873 -974.206871634 -974.207779337 Force two-norm initial, final = 76.91 0.16025 Force max component initial, final = 36.8084 0.0291103 Final line search alpha, max atom move = 1 0.0291103 Iterations, force evaluations = 59 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16793 | 0.16793 | 0.16793 | 0.0 | 90.33 Neigh | 0.014243 | 0.014243 | 0.014243 | 0.0 | 7.66 Comm | 0.0027065 | 0.0027065 | 0.0027065 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001029 | | | 0.55 Nlocal: 154 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2928 ave 2928 max 2928 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: 25446 ave 25446 max 25446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25446 Ave neighs/atom = 165.234 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.404 | 4.404 | 4.404 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59 0 -974.20778 0 -974.20778 -16570.591 2457.3955 117 0 -976.14459 0 -976.14459 32709.828 2412.8224 Loop time of 0.130671 on 1 procs for 58 steps with 154 atoms 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -974.207779337 -976.143981919 -976.144586667 Force two-norm initial, final = 85.2536 1.26357 Force max component initial, final = 84.8467 0.688883 Final line search alpha, max atom move = 0.000443658 0.000305628 Iterations, force evaluations = 58 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10787 | 0.10787 | 0.10787 | 0.0 | 82.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017018 | 0.0017018 | 0.0017018 | 0.0 | 1.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0211 | | | 16.15 Nlocal: 154 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2702 ave 2702 max 2702 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: 25444 ave 25444 max 25444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25444 Ave neighs/atom = 165.221 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 3 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -976.14459 0 -976.14459 32709.828 Loop time of 1.19209e-06 on 1 procs for 0 steps with 154 atoms 167.8% 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: 154 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3136 ave 3136 max 3136 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: 25398 ave 25398 max 25398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25398 Ave neighs/atom = 164.922 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) = 4.543 | 4.543 | 4.543 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 -976.14459 -976.14459 11.599209 68.329752 3.0442978 32709.828 32709.828 465.95092 97711.98 -48.447314 2.5690083 198.01331 Loop time of 2.14577e-06 on 1 procs for 0 steps with 154 atoms 139.8% 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: 154 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3136 ave 3136 max 3136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12699 ave 12699 max 12699 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25398 ave 25398 max 25398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25398 Ave neighs/atom = 164.922 Neighbor list builds = 0 Dangerous builds = 0 154 -976.144586666789 eV 2.56900834955902 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00