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 = 3.615 3.615 3.615 Created orthogonal box = (0 -65.4741 0) to (23.1473 65.4741 5.11238) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.21025 5.58894 5.11238 Created 658 atoms create_atoms CPU = 0.000579119 secs 658 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.21025 5.58894 5.11238 Created 658 atoms create_atoms CPU = 0.000440121 secs 658 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 6 31 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 8.4527 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1304 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 6 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4527 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) = 5.542 | 5.542 | 5.542 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4582.8176 0 -4582.8176 3454.4742 36 0 -4608.4396 0 -4608.4396 -5415.4513 Loop time of 0.340649 on 1 procs for 36 steps with 1304 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4582.817646 -4608.43524443 -4608.4396452 Force two-norm initial, final = 34.9591 0.185058 Force max component initial, final = 9.36872 0.022383 Final line search alpha, max atom move = 1 0.022383 Iterations, force evaluations = 36 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32949 | 0.32949 | 0.32949 | 0.0 | 96.72 Neigh | 0.005338 | 0.005338 | 0.005338 | 0.0 | 1.57 Comm | 0.0038188 | 0.0038188 | 0.0038188 | 0.0 | 1.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002003 | | | 0.59 Nlocal: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10153 ave 10153 max 10153 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: 264136 ave 264136 max 264136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264136 Ave neighs/atom = 202.558 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 : 36 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.542 | 5.542 | 5.542 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36 0 -4608.4396 0 -4608.4396 -5415.4513 15496.133 40 0 -4608.5423 0 -4608.5423 -1440.9024 15451.47 Loop time of 0.042366 on 1 procs for 4 steps with 1304 atoms 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4608.4396452 -4608.541244 -4608.54231068 Force two-norm initial, final = 69.9311 1.72031 Force max component initial, final = 66.9596 1.70282 Final line search alpha, max atom move = 0.000141629 0.00024117 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040888 | 0.040888 | 0.040888 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001124 | | | 2.65 Nlocal: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10144 ave 10144 max 10144 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: 264800 ave 264800 max 264800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264800 Ave neighs/atom = 203.067 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 6 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4527 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) = 5.68 | 5.68 | 5.68 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4608.5423 0 -4608.5423 -1440.9024 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1304 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: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10144 ave 10144 max 10144 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: 265772 ave 265772 max 265772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265772 Ave neighs/atom = 203.813 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) = 5.68 | 5.68 | 5.68 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 -4608.5423 -4608.5423 23.150588 130.94816 5.0969266 -1440.9024 -1440.9024 -14.30924 -4132.3645 -176.0334 2.3903963 475.95626 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1304 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: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10144 ave 10144 max 10144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132886 ave 132886 max 132886 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265772 ave 265772 max 265772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265772 Ave neighs/atom = 203.813 Neighbor list builds = 0 Dangerous builds = 0 1304 -4608.5423106828 eV 2.39039633484909 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00