LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.99461 3.99461 3.99461 Created orthogonal box = (0 -45.5495 0) to (45.5455 45.5495 3.99461) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.60561 5.60561 3.99461 Created 522 atoms create_atoms CPU = 0.000306845 secs 522 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.60561 5.60561 3.99461 Created 522 atoms create_atoms CPU = 0.000151873 secs 522 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 24 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 = 1020 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 24 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) = 4.995 | 4.995 | 4.995 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3326.3448 0 -3326.3448 238.4927 143 0 -3340.7196 0 -3340.7196 -5808.943 Loop time of 2.16892 on 1 procs for 143 steps with 1020 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3326.34477205 -3340.71958382 -3340.71958382 Force two-norm initial, final = 10.7356 0.00623627 Force max component initial, final = 2.49655 0.00114948 Final line search alpha, max atom move = 0.000244141 2.80636e-07 Iterations, force evaluations = 143 285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1427 | 2.1427 | 2.1427 | 0.0 | 98.79 Neigh | 0.0070248 | 0.0070248 | 0.0070248 | 0.0 | 0.32 Comm | 0.012004 | 0.012004 | 0.012004 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007226 | | | 0.33 Nlocal: 1020 ave 1020 max 1020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6920 ave 6920 max 6920 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: 130656 ave 130656 max 130656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130656 Ave neighs/atom = 128.094 Neighbor list builds = 2 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 : 143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.996 | 4.996 | 4.996 Mbytes Step Temp E_pair E_mol TotEng Press Volume 143 0 -3340.7196 0 -3340.7196 -5808.943 16574.256 176 0 -3340.9075 0 -3340.9075 -2531.7893 16433.617 Loop time of 0.558561 on 1 procs for 33 steps with 1020 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3340.71958382 -3340.9074798 -3340.9074798 Force two-norm initial, final = 52.2972 0.0934089 Force max component initial, final = 43.9192 0.043555 Final line search alpha, max atom move = 1.39097e-06 6.05835e-08 Iterations, force evaluations = 33 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54596 | 0.54596 | 0.54596 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029504 | 0.0029504 | 0.0029504 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009648 | | | 1.73 Nlocal: 1020 ave 1020 max 1020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 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: 130712 ave 130712 max 130712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130712 Ave neighs/atom = 128.149 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) 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 24 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) = 5.134 | 5.134 | 5.134 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3340.9075 0 -3340.9075 -2531.7893 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1020 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: 1020 ave 1020 max 1020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 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: 131576 ave 131576 max 131576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131576 Ave neighs/atom = 128.996 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.134 | 5.134 | 5.134 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 -3340.9075 -3340.9075 45.552983 91.099075 3.9600655 -2531.7893 -2531.7893 3.8633541 -7603.441 4.2096219 2.5369829 477.68102 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1020 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: 1020 ave 1020 max 1020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65788 ave 65788 max 65788 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131576 ave 131576 max 131576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131576 Ave neighs/atom = 128.996 Neighbor list builds = 0 Dangerous builds = 0 1020 -3340.90747980364 eV 2.53698292489628 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02