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 -37.4216 0) to (37.4181 37.4216 3.52) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.96701 4.96701 3.52 Created 454 atoms create_atoms CPU = 0.000282049 secs 454 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.96701 4.96701 3.52 Created 454 atoms create_atoms CPU = 0.000149012 secs 454 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 9 18 1 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 8.49954 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 902 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 9 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.49954 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) = 5.398 | 5.398 | 5.398 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3955.7639 0 -3955.7639 12739.018 57 0 -4002.9037 0 -4002.9037 104.24766 Loop time of 0.513313 on 1 procs for 57 steps with 902 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3955.76386793 -4002.90058243 -4002.90372858 Force two-norm initial, final = 24.3106 0.189421 Force max component initial, final = 5.14814 0.0160904 Final line search alpha, max atom move = 1 0.0160904 Iterations, force evaluations = 57 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49865 | 0.49865 | 0.49865 | 0.0 | 97.14 Neigh | 0.0059829 | 0.0059829 | 0.0059829 | 0.0 | 1.17 Comm | 0.0058038 | 0.0058038 | 0.0058038 | 0.0 | 1.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002879 | | | 0.56 Nlocal: 902 ave 902 max 902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8794 ave 8794 max 8794 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: 203872 ave 203872 max 203872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203872 Ave neighs/atom = 226.022 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 : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.398 | 5.398 | 5.398 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -4002.9037 0 -4002.9037 104.24766 9857.7385 61 0 -4002.9481 0 -4002.9481 -41.186306 9858.4801 Loop time of 0.033498 on 1 procs for 4 steps with 902 atoms 119.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4002.90372858 -4002.94791298 -4002.9480573 Force two-norm initial, final = 27.3308 0.204503 Force max component initial, final = 23.4403 0.0295337 Final line search alpha, max atom move = 0.000392253 1.15847e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032082 | 0.032082 | 0.032082 | 0.0 | 95.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001074 | | | 3.20 Nlocal: 902 ave 902 max 902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8758 ave 8758 max 8758 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: 203024 ave 203024 max 203024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203024 Ave neighs/atom = 225.082 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 9 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.49954 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) = 5.536 | 5.536 | 5.536 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4002.9481 0 -4002.9481 -41.186306 Loop time of 1.19209e-06 on 1 procs for 0 steps with 902 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: 902 ave 902 max 902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8782 ave 8782 max 8782 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: 202984 ave 202984 max 202984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202984 Ave neighs/atom = 225.038 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) = 5.536 | 5.536 | 5.536 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 -4002.9481 -4002.9481 37.331149 74.843267 3.5284655 -41.186306 -41.186306 -3.753771 -117.6784 -2.1267501 2.2296656 134.30552 Loop time of 2.14577e-06 on 1 procs for 0 steps with 902 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: 902 ave 902 max 902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8782 ave 8782 max 8782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101492 ave 101492 max 101492 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 202984 ave 202984 max 202984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202984 Ave neighs/atom = 225.038 Neighbor list builds = 0 Dangerous builds = 0 902 -4002.94805729622 eV 2.22966563470886 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00