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 = 3.99461 3.99461 3.99461 Created orthogonal box = (0 -76.4254 0) to (44.1219 76.4254 6.91886) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.50979 5.84644 6.91886 Created 1466 atoms create_atoms CPU = 0.000900984 secs 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.50979 5.84644 6.91886 Created 1466 atoms create_atoms CPU = 0.00079298 secs 1466 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 = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 12 41 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 7.6001 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 2908 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 = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 12 41 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6001 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) = 6.2 | 6.2 | 6.2 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9503.1128 0 -9503.1128 1695.2423 77 0 -9534.8302 0 -9534.8302 -2191.4707 Loop time of 2.33549 on 1 procs for 77 steps with 2908 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9503.11279261 -9534.82295078 -9534.83019681 Force two-norm initial, final = 22.9874 0.188084 Force max component initial, final = 4.5381 0.0322066 Final line search alpha, max atom move = 1 0.0322066 Iterations, force evaluations = 77 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2698 | 2.2698 | 2.2698 | 0.0 | 97.19 Neigh | 0.047687 | 0.047687 | 0.047687 | 0.0 | 2.04 Comm | 0.01009 | 0.01009 | 0.01009 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007945 | | | 0.34 Nlocal: 2908 ave 2908 max 2908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11366 ave 11366 max 11366 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: 382640 ave 382640 max 382640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 382640 Ave neighs/atom = 131.582 Neighbor list builds = 5 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 : 77 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.2 | 6.2 | 6.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77 0 -9534.8302 0 -9534.8302 -2191.4707 46661.253 79 0 -9534.8606 0 -9534.8606 -1380.4807 46565.772 Loop time of 0.088131 on 1 procs for 2 steps with 2908 atoms 102.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9534.83019681 -9534.85943587 -9534.86058241 Force two-norm initial, final = 40.7989 1.4709 Force max component initial, final = 33.3025 1.44338 Final line search alpha, max atom move = 0.00013858 0.000200023 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086947 | 0.086947 | 0.086947 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009108 | | | 1.03 Nlocal: 2908 ave 2908 max 2908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11365 ave 11365 max 11365 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: 382680 ave 382680 max 382680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 382680 Ave neighs/atom = 131.596 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 = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 12 41 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6001 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) = 6.338 | 6.338 | 6.338 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9534.8606 0 -9534.8606 -1380.4807 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2908 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: 2908 ave 2908 max 2908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11375 ave 11375 max 11375 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: 382860 ave 382860 max 382860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 382860 Ave neighs/atom = 131.657 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) = 6.338 | 6.338 | 6.338 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 -9534.8606 -9534.8606 44.064621 152.8507 6.9136808 -1380.4807 -1380.4807 -7.1822616 -4183.8845 49.624832 2.5595609 1456.015 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2908 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: 2908 ave 2908 max 2908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11375 ave 11375 max 11375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191430 ave 191430 max 191430 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 382860 ave 382860 max 382860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 382860 Ave neighs/atom = 131.657 Neighbor list builds = 0 Dangerous builds = 0 2908 -9534.86058240852 eV 2.55956087142023 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02