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 = 3.51812 3.51812 3.51812 Created orthogonal box = (0 -44.7819 0) to (31.6631 44.7819 4.97537) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.86354 6.08101 4.97537 Created 650 atoms create_atoms CPU = 0.000597 secs 650 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.86354 6.08101 4.97537 Created 650 atoms create_atoms CPU = 0.000421047 secs 650 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 = 7 19 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 12 atoms, new total = 1288 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 7 19 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) = 6.304 | 6.304 | 6.304 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5579.6241 0 -5579.6241 22851.707 56 0 -5635.0064 0 -5635.0064 -5653.4809 Loop time of 1.11465 on 1 procs for 56 steps with 1288 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5579.62413714 -5635.00190562 -5635.00636353 Force two-norm initial, final = 123.51 0.204715 Force max component initial, final = 37.231 0.0288166 Final line search alpha, max atom move = 1 0.0288166 Iterations, force evaluations = 56 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0935 | 1.0935 | 1.0935 | 0.0 | 98.10 Neigh | 0.010921 | 0.010921 | 0.010921 | 0.0 | 0.98 Comm | 0.0067918 | 0.0067918 | 0.0067918 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003414 | | | 0.31 Nlocal: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10663 ave 10663 max 10663 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: 421044 ave 421044 max 421044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 421044 Ave neighs/atom = 326.898 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 : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.309 | 6.309 | 6.309 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -5635.0064 0 -5635.0064 -5653.4809 14109.496 58 0 -5635.0199 0 -5635.0199 -4173.5373 14097.396 Loop time of 0.061687 on 1 procs for 2 steps with 1288 atoms 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5635.00636353 -5635.01837996 -5635.0199435 Force two-norm initial, final = 27.3399 0.205745 Force max component initial, final = 26.8481 0.0282649 Final line search alpha, max atom move = 0.000132224 3.73729e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060459 | 0.060459 | 0.060459 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009189 | | | 1.49 Nlocal: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10615 ave 10615 max 10615 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: 419656 ave 419656 max 419656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 419656 Ave neighs/atom = 325.82 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 = 7 19 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) = 6.446 | 6.446 | 6.446 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5635.0199 0 -5635.0199 -4173.5373 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1288 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: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10615 ave 10615 max 10615 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: 420016 ave 420016 max 420016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 420016 Ave neighs/atom = 326.099 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) = 6.446 | 6.446 | 6.446 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 -5635.0199 -5635.0199 31.669062 89.563779 4.9701705 -4173.5373 -4173.5373 -1.3060377 -12519.442 0.13620549 2.2752069 456.82011 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1288 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: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10615 ave 10615 max 10615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210008 ave 210008 max 210008 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 420016 ave 420016 max 420016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 420016 Ave neighs/atom = 326.099 Neighbor list builds = 0 Dangerous builds = 0 1288 -5635.01994350095 eV 2.27520692954031 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01