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 -39.8278 0) to (17.2444 39.8278 6.09682) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74814 4.97803 6.09682 Created 396 atoms create_atoms CPU = 0.000329018 secs 396 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.74814 4.97803 6.09682 Created 396 atoms create_atoms CPU = 0.00019598 secs 396 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 5 20 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 8.28721 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 766 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 5 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 5.005 | 5.005 | 5.005 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3347.5093 0 -3347.5093 11113.473 135 0 -3392.2212 0 -3392.2212 3829.6561 Loop time of 0.926757 on 1 procs for 135 steps with 766 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3347.50933579 -3392.21786735 -3392.22117764 Force two-norm initial, final = 30.7707 0.183164 Force max component initial, final = 5.2354 0.0453156 Final line search alpha, max atom move = 1 0.0453156 Iterations, force evaluations = 135 239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89246 | 0.89246 | 0.89246 | 0.0 | 96.30 Neigh | 0.018899 | 0.018899 | 0.018899 | 0.0 | 2.04 Comm | 0.0098023 | 0.0098023 | 0.0098023 | 0.0 | 1.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005593 | | | 0.60 Nlocal: 766 ave 766 max 766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5884 ave 5884 max 5884 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: 168976 ave 168976 max 168976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168976 Ave neighs/atom = 220.595 Neighbor list builds = 4 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 : 135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.006 | 5.006 | 5.006 Mbytes Step Temp E_pair E_mol TotEng Press Volume 135 0 -3392.2212 0 -3392.2212 3829.6561 8374.6685 137 0 -3392.2323 0 -3392.2323 3205.1541 8377.5804 Loop time of 0.0114849 on 1 procs for 2 steps with 766 atoms 87.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3392.22117764 -3392.23156232 -3392.23234328 Force two-norm initial, final = 17.5227 1.51479 Force max component initial, final = 16.4769 1.4997 Final line search alpha, max atom move = 0.000202065 0.000303035 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01105 | 0.01105 | 0.01105 | 0.0 | 96.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 1.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000315 | | | 2.74 Nlocal: 766 ave 766 max 766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 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: 168906 ave 168906 max 168906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168906 Ave neighs/atom = 220.504 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 5 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 5.144 | 5.144 | 5.144 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3392.2323 0 -3392.2323 3205.1541 Loop time of 9.53674e-07 on 1 procs for 0 steps with 766 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: 766 ave 766 max 766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 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: 168860 ave 168860 max 168860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168860 Ave neighs/atom = 220.444 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) = 5.144 | 5.144 | 5.144 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 -3392.2323 -3392.2323 17.232779 79.655549 6.1030544 3205.1541 3205.1541 19.839634 9308.5189 287.10362 2.2455591 477.90515 Loop time of 1.19209e-06 on 1 procs for 0 steps with 766 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 | | 1.192e-06 | | |100.00 Nlocal: 766 ave 766 max 766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84430 ave 84430 max 84430 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168860 ave 168860 max 168860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168860 Ave neighs/atom = 220.444 Neighbor list builds = 0 Dangerous builds = 0 766 -3374.96177279095 eV 2.24555910937613 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01