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 = 3.61494 3.61494 3.61494 Created orthogonal box = (0 -65.0725 0) to (46.0107 65.0725 5.1123) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.24836 6.0249 5.1123 Created 1299 atoms create_atoms CPU = 0.000660181 secs 1299 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.24836 6.0249 5.1123 Created 1299 atoms create_atoms CPU = 0.000552893 secs 1299 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 = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 11 32 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 8.39534 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 30 atoms, new total = 2568 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 = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 11 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.39534 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) = 10.83 | 10.83 | 10.83 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9037.0181 0 -9037.0181 222.87768 51 0 -9072.5174 0 -9072.5174 -5269.3369 Loop time of 0.860013 on 1 procs for 51 steps with 2568 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9037.01806186 -9072.50913139 -9072.51742437 Force two-norm initial, final = 34.6945 0.288388 Force max component initial, final = 7.92346 0.0467978 Final line search alpha, max atom move = 1 0.0467978 Iterations, force evaluations = 51 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83153 | 0.83153 | 0.83153 | 0.0 | 96.69 Neigh | 0.015653 | 0.015653 | 0.015653 | 0.0 | 1.82 Comm | 0.0079069 | 0.0079069 | 0.0079069 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00492 | | | 0.57 Nlocal: 2568 ave 2568 max 2568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15216 ave 15216 max 15216 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: 512496 ave 512496 max 512496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512496 Ave neighs/atom = 199.57 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 : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.83 | 10.83 | 10.83 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -9072.5174 0 -9072.5174 -5269.3369 30612.73 55 0 -9072.6573 0 -9072.6573 -2288.4421 30547.228 Loop time of 0.0670362 on 1 procs for 4 steps with 2568 atoms 104.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9072.51742437 -9072.65726688 -9072.65727671 Force two-norm initial, final = 109.07 0.32152 Force max component initial, final = 106.678 0.0690182 Final line search alpha, max atom move = 0.00133143 9.18926e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065004 | 0.065004 | 0.065004 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00149 | | | 2.22 Nlocal: 2568 ave 2568 max 2568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15198 ave 15198 max 15198 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: 513616 ave 513616 max 513616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513616 Ave neighs/atom = 200.006 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 = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 11 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.39534 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) = 10.35 | 10.35 | 10.35 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9072.6573 0 -9072.6573 -2288.4421 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2568 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: 2568 ave 2568 max 2568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15198 ave 15198 max 15198 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: 513748 ave 513748 max 513748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513748 Ave neighs/atom = 200.058 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) = 10.35 | 10.35 | 10.35 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 -9072.6573 -9072.6573 46.037266 130.14504 5.0984091 -2288.4421 -2288.4421 3.622038 -6871.9279 2.9796983 2.3916951 1262.3012 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2568 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: 2568 ave 2568 max 2568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15198 ave 15198 max 15198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256874 ave 256874 max 256874 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513748 ave 513748 max 513748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513748 Ave neighs/atom = 200.058 Neighbor list builds = 0 Dangerous builds = 0 2568 -9072.65727670768 eV 2.39169506875863 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01