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 = 3.615 3.615 3.615 Created orthogonal box = (0 -42.7769 0) to (52.3863 42.7769 8.85491) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.98701 5.49942 5.90327 Created 1687 atoms create_atoms CPU = 0.000503063 secs 1687 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.98701 5.49942 5.90327 Created 1687 atoms create_atoms CPU = 0.000418901 secs 1687 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 = 6.42838 ghost atom cutoff = 6.42838 binsize = 3.21419, bins = 17 27 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 6.42838 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 62 atoms, new total = 3312 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 = 6.42838 ghost atom cutoff = 6.42838 binsize = 3.21419, bins = 17 27 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.42838 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) = 5.676 | 5.676 | 5.676 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11545.719 0 -11545.719 -4314.1542 46 0 -11597.849 0 -11597.849 -12716.559 Loop time of 0.364778 on 1 procs for 46 steps with 3312 atoms 101.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11545.7189959 -11597.8401578 -11597.8493825 Force two-norm initial, final = 19.5697 0.221357 Force max component initial, final = 1.80239 0.0168763 Final line search alpha, max atom move = 1 0.0168763 Iterations, force evaluations = 46 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34689 | 0.34689 | 0.34689 | 0.0 | 95.10 Neigh | 0.0090771 | 0.0090771 | 0.0090771 | 0.0 | 2.49 Comm | 0.0038781 | 0.0038781 | 0.0038781 | 0.0 | 1.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004931 | | | 1.35 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179 ave 8179 max 8179 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: 284044 ave 284044 max 284044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284044 Ave neighs/atom = 85.7621 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 : 46 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.685 | 5.685 | 5.685 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46 0 -11597.849 0 -11597.849 -12716.559 39686.349 51 0 -11598.755 0 -11598.755 -3366.7416 39431.869 Loop time of 0.032542 on 1 procs for 5 steps with 3312 atoms 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11597.8493825 -11598.754495 -11598.7554273 Force two-norm initial, final = 382.003 0.59785 Force max component initial, final = 294.939 0.330092 Final line search alpha, max atom move = 0.000140679 4.64371e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030828 | 0.030828 | 0.030828 | 0.0 | 94.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 1.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001386 | | | 4.26 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8498 ave 8498 max 8498 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: 284346 ave 284346 max 284346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284346 Ave neighs/atom = 85.8533 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 = 6.42838 ghost atom cutoff = 6.42838 binsize = 3.21419, bins = 17 27 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.42838 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) = 5.823 | 5.823 | 5.823 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11598.755 0 -11598.755 -3366.7416 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8508 ave 8508 max 8508 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: 284400 ave 284400 max 284400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284400 Ave neighs/atom = 85.8696 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) = 5.823 | 5.823 | 5.823 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 -11598.755 -11598.755 52.185522 85.55376 8.831983 -3366.7416 -3366.7416 -10.456132 -10076.391 -13.377431 2.3677474 1372.24 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8508 ave 8508 max 8508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 142200 ave 142200 max 142200 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284400 ave 284400 max 284400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284400 Ave neighs/atom = 85.8696 Neighbor list builds = 0 Dangerous builds = 0 3312 -11598.7554272766 eV 2.36774739963243 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00