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 -44.3581 0) to (36.2153 44.3581 8.96096) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.17361 5.12943 5.97397 Created 1184 atoms create_atoms CPU = 0.000496149 secs 1184 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.17361 5.12943 5.97397 Created 1184 atoms create_atoms CPU = 0.000401974 secs 1184 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 = 10 23 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 40 atoms, new total = 2328 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 = 10 23 3 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) = 6.444 | 6.444 | 6.444 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9176.9386 0 -9176.9386 26896.94 98 0 -9323.1182 0 -9323.1182 -17415.194 Loop time of 1.65542 on 1 procs for 98 steps with 2328 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9176.93860033 -9323.11089556 -9323.11820919 Force two-norm initial, final = 225.222 0.28544 Force max component initial, final = 30.4599 0.0504878 Final line search alpha, max atom move = 1 0.0504878 Iterations, force evaluations = 98 183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6249 | 1.6249 | 1.6249 | 0.0 | 98.16 Neigh | 0.011393 | 0.011393 | 0.011393 | 0.0 | 0.69 Comm | 0.0096986 | 0.0096986 | 0.0096986 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009386 | | | 0.57 Nlocal: 2328 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8597 ave 8597 max 8597 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: 407648 ave 407648 max 407648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407648 Ave neighs/atom = 175.107 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 : 98 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.452 | 6.452 | 6.452 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98 0 -9323.1182 0 -9323.1182 -17415.194 28790.539 111 0 -9325.3987 0 -9325.3987 -3891.2165 28386.129 Loop time of 0.149668 on 1 procs for 13 steps with 2328 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9323.11820919 -9325.39736677 -9325.39869827 Force two-norm initial, final = 393.875 1.56952 Force max component initial, final = 337.844 0.649315 Final line search alpha, max atom move = 0.000226982 0.000147383 Iterations, force evaluations = 13 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14527 | 0.14527 | 0.14527 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003628 | | | 2.42 Nlocal: 2328 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8612 ave 8612 max 8612 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: 407296 ave 407296 max 407296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407296 Ave neighs/atom = 174.955 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 ghost atom cutoff = 8 binsize = 4, bins = 9 23 3 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) = 6.589 | 6.589 | 6.589 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9325.3987 0 -9325.3987 -3891.2165 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2328 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: 2328 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8656 ave 8656 max 8656 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: 408992 ave 408992 max 408992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408992 Ave neighs/atom = 175.684 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) = 6.589 | 6.589 | 6.589 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 -9325.3987 -9325.3987 35.770103 88.716289 8.9450468 -3891.2165 -3891.2165 -10.64347 -11626.422 -36.583713 2.2367894 2537.3792 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2328 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: 2328 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8656 ave 8656 max 8656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204496 ave 204496 max 204496 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 408992 ave 408992 max 408992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408992 Ave neighs/atom = 175.684 Neighbor list builds = 0 Dangerous builds = 0 2328 -9325.39869826925 eV 2.23678940222753 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01