LAMMPS (19 Mar 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 = 3.63909 3.63909 3.63909 Created orthogonal box = (0 -59.5781 0) to (42.1255 59.5781 5.14645) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.28739 5.77961 5.14645 Created 1080 atoms create_atoms CPU = 0.001652 secs 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.28739 5.77961 5.14645 Created 1080 atoms create_atoms CPU = 0.00149703 secs 1080 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 9 25 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 2144 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 9 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 11.16 | 11.16 | 11.16 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6976.6778 0 -6976.6778 9885.2211 28 0 -7021.2883 0 -7021.2883 4168.6763 Loop time of 0.813636 on 1 procs for 28 steps with 2144 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 = -6976.67781395 -7021.28186412 -7021.28829078 Force two-norm initial, final = 42.0002 0.213835 Force max component initial, final = 6.57158 0.0106316 Final line search alpha, max atom move = 1 0.0106316 Iterations, force evaluations = 28 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80691 | 0.80691 | 0.80691 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043728 | 0.0043728 | 0.0043728 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002352 | | | 0.29 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15091 ave 15091 max 15091 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: 683616 ave 683616 max 683616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 683616 Ave neighs/atom = 318.851 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 28 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.16 | 11.16 | 11.16 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28 0 -7021.2883 0 -7021.2883 4168.6763 25832.639 31 0 -7021.3625 0 -7021.3625 1613.8164 25878.438 Loop time of 0.112104 on 1 procs for 3 steps with 2144 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 = -7021.28829078 -7021.36054517 -7021.36249034 Force two-norm initial, final = 80.4309 0.225136 Force max component initial, final = 78.0471 0.0423231 Final line search alpha, max atom move = 8.19741e-05 3.4694e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10999 | 0.10999 | 0.10999 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001579 | | | 1.41 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15071 ave 15071 max 15071 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: 680704 ave 680704 max 680704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 680704 Ave neighs/atom = 317.493 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 9 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 10.67 | 10.67 | 10.67 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7021.3625 0 -7021.3625 1613.8164 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2144 atoms 251.7% 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: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15041 ave 15041 max 15041 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: 680576 ave 680576 max 680576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 680576 Ave neighs/atom = 317.433 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) = 10.67 | 10.67 | 10.67 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 -7021.3625 -7021.3625 42.207676 119.15614 5.1455313 1613.8164 1613.8164 -0.7522387 4844.8214 -2.6198284 2.4102513 926.53236 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2144 atoms 157.3% 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: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15041 ave 15041 max 15041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340288 ave 340288 max 340288 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 680576 ave 680576 max 680576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 680576 Ave neighs/atom = 317.433 Neighbor list builds = 0 Dangerous builds = 0 2144 -7021.36249033622 eV 2.41025127931575 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01