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 = 3.6583 3.6583 3.6583 Created orthogonal box = (0 -47.4206 0) to (27.3762 47.4206 6.33636) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.86632 5.64487 6.33636 Created 676 atoms create_atoms CPU = 0.000316143 secs 676 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.86632 5.64487 6.33636 Created 676 atoms create_atoms CPU = 0.000232935 secs 676 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 ghost atom cutoff = 8 binsize = 4, bins = 7 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 1324 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 ghost atom cutoff = 8 binsize = 4, bins = 7 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.493 | 5.493 | 5.493 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5258.5627 0 -5258.5627 5656.2977 693 0 -5351.8144 0 -5351.8144 -79259.571 Loop time of 7.34961 on 1 procs for 693 steps with 1324 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5258.56268009 -5351.80935829 -5351.81442413 Force two-norm initial, final = 70.0893 0.190783 Force max component initial, final = 17.4417 0.0149456 Final line search alpha, max atom move = 1 0.0149456 Iterations, force evaluations = 693 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1424 | 7.1424 | 7.1424 | 0.0 | 97.18 Neigh | 0.09735 | 0.09735 | 0.09735 | 0.0 | 1.32 Comm | 0.067601 | 0.067601 | 0.067601 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04223 | | | 0.57 Nlocal: 1324 ave 1324 max 1324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 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: 221490 ave 221490 max 221490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221490 Ave neighs/atom = 167.289 Neighbor list builds = 15 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 : 693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.498 | 5.498 | 5.498 Mbytes Step Temp E_pair E_mol TotEng Press Volume 693 0 -5351.8144 0 -5351.8144 -79259.571 16451.649 740 0 -5379.5313 0 -5379.5313 -9800.5333 15631.338 Loop time of 0.245877 on 1 procs for 47 steps with 1324 atoms 101.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5351.81442413 -5379.52661194 -5379.53126414 Force two-norm initial, final = 1233.98 3.10003 Force max component initial, final = 1104.59 1.0835 Final line search alpha, max atom move = 7.0599e-05 7.6494e-05 Iterations, force evaluations = 47 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23162 | 0.23162 | 0.23162 | 0.0 | 94.20 Neigh | 0.0048041 | 0.0048041 | 0.0048041 | 0.0 | 1.95 Comm | 0.0021539 | 0.0021539 | 0.0021539 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007299 | | | 2.97 Nlocal: 1324 ave 1324 max 1324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453 ave 7453 max 7453 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: 227270 ave 227270 max 227270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227270 Ave neighs/atom = 171.654 Neighbor list builds = 1 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 ghost atom cutoff = 8 binsize = 4, bins = 7 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.636 | 5.636 | 5.636 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5379.5313 0 -5379.5313 -9800.5333 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1324 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: 1324 ave 1324 max 1324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7436 ave 7436 max 7436 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: 227550 ave 227550 max 227550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227550 Ave neighs/atom = 171.866 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) = 5.636 | 5.636 | 5.636 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 -5379.5313 -5379.5313 26.135264 94.841197 6.3062652 -9800.5333 -9800.5333 20.027333 -29311.098 -110.52889 2.2406802 3887.0493 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1324 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: 1324 ave 1324 max 1324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7436 ave 7436 max 7436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113775 ave 113775 max 113775 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227550 ave 227550 max 227550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227550 Ave neighs/atom = 171.866 Neighbor list builds = 0 Dangerous builds = 0 1324 -5379.53126413605 eV 2.24068022227125 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07