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 = 3.52152 3.52152 3.52152 Created orthogonal box = (0 -55.4605 0) to (33.9603 55.4605 8.62593) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.47747 5.3668 5.75062 Created 1492 atoms create_atoms CPU = 0.00069809 secs 1492 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.47747 5.3668 5.75062 Created 1492 atoms create_atoms CPU = 0.000588894 secs 1492 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 12 37 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 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 2962 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 12 37 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 5.615 | 5.615 | 5.615 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -17003.609 0 -17003.609 3507.1333 25 0 -17085.06 0 -17085.06 -4516.5097 Loop time of 84.2212 on 1 procs for 25 steps with 2962 atoms 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17003.6091215 -17085.0443461 -17085.0596647 Force two-norm initial, final = 76.2973 0.421314 Force max component initial, final = 13.135 0.0532394 Final line search alpha, max atom move = 1 0.0532394 Iterations, force evaluations = 25 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.188 | 84.188 | 84.188 | 0.0 | 99.96 Neigh | 0.028452 | 0.028452 | 0.028452 | 0.0 | 0.03 Comm | 0.0020893 | 0.0020893 | 0.0020893 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002473 | | | 0.00 Nlocal: 2962 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7835 ave 7835 max 7835 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: 240304 ave 240304 max 240304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240304 Ave neighs/atom = 81.129 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 : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.615 | 5.615 | 5.615 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25 0 -17085.06 0 -17085.06 -4516.5097 32493.137 27 0 -17085.147 0 -17085.147 -982.25322 32437.209 Loop time of 9.54581 on 1 procs for 2 steps with 2962 atoms 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17085.0596647 -17085.1364377 -17085.1467852 Force two-norm initial, final = 118.275 12.2901 Force max component initial, final = 111.864 11.6377 Final line search alpha, max atom move = 3.10901e-05 0.000361819 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5449 | 9.5449 | 9.5449 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007315 | | | 0.01 Nlocal: 2962 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7837 ave 7837 max 7837 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: 238574 ave 238574 max 238574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238574 Ave neighs/atom = 80.5449 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 12 37 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 5.753 | 5.753 | 5.753 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -17085.147 0 -17085.147 -982.25322 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2962 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: 2962 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7837 ave 7837 max 7837 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: 243078 ave 243078 max 243078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243078 Ave neighs/atom = 82.0655 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) = 5.753 | 5.753 | 5.753 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 -17085.147 -17085.147 33.955339 110.921 8.6123489 -982.25322 -982.25322 574.74005 -3715.1833 193.68362 2.2292666 1109.793 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2962 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: 2962 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7837 ave 7837 max 7837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121539 ave 121539 max 121539 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243078 ave 243078 max 243078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243078 Ave neighs/atom = 82.0655 Neighbor list builds = 0 Dangerous builds = 0 2962 -8514.41351334732 eV 2.2292665932344 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:42