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 = 3.52 3.52 3.52 Created orthogonal box = (0 -42.5358 0) to (52.0912 42.5358 8.6222) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.99505 5.24371 5.74814 Created 1756 atoms create_atoms CPU = 0.000473976 secs 1756 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.99505 5.24371 5.74814 Created 1756 atoms create_atoms CPU = 0.000386953 secs 1756 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 16 26 3 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 56 atoms, new total = 3456 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 16 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 6.552 | 6.552 | 6.552 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15169.295 0 -15169.295 12332.189 68 0 -15323.24 0 -15323.24 -15441.362 Loop time of 1.00049 on 1 procs for 68 steps with 3456 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15169.2953354 -15323.2247359 -15323.2397503 Force two-norm initial, final = 125.519 0.448305 Force max component initial, final = 21.4422 0.0495271 Final line search alpha, max atom move = 1 0.0495271 Iterations, force evaluations = 68 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97305 | 0.97305 | 0.97305 | 0.0 | 97.26 Neigh | 0.010312 | 0.010312 | 0.010312 | 0.0 | 1.03 Comm | 0.0078666 | 0.0078666 | 0.0078666 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009259 | | | 0.93 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 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: 454984 ave 454984 max 454984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 454984 Ave neighs/atom = 131.65 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 : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.552 | 6.552 | 6.552 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68 0 -15323.24 0 -15323.24 -15441.362 38209.202 74 0 -15324.768 0 -15324.768 -1747.3522 37912.219 Loop time of 0.0762751 on 1 procs for 6 steps with 3456 atoms 104.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15323.2397503 -15324.7631368 -15324.7676938 Force two-norm initial, final = 532.048 0.709721 Force max component initial, final = 423.695 0.103179 Final line search alpha, max atom move = 4.99051e-05 5.14915e-06 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073328 | 0.073328 | 0.073328 | 0.0 | 96.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002436 | | | 3.19 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9460 ave 9460 max 9460 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: 455080 ave 455080 max 455080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 455080 Ave neighs/atom = 131.678 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 16 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 6.69 | 6.69 | 6.69 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15324.768 0 -15324.768 -1747.3522 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3456 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 | | 2.146e-06 | | |100.00 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9545 ave 9545 max 9545 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: 455528 ave 455528 max 455528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 455528 Ave neighs/atom = 131.808 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) = 6.69 | 6.69 | 6.69 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 -15324.768 -15324.768 51.820894 85.071679 8.5998188 -1747.3522 -1747.3522 3.0137122 -5243.673 -1.3973007 2.2528866 1658.9574 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3456 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 | | 2.146e-06 | | |100.00 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9545 ave 9545 max 9545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 227764 ave 227764 max 227764 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 455528 ave 455528 max 455528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 455528 Ave neighs/atom = 131.808 Neighbor list builds = 0 Dangerous builds = 0 3456 -15324.7676938227 eV 2.25288664330561 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01