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 = 4.03204 4.03204 4.03204 Created orthogonal box = (0 -42.2924 0) to (51.7925 42.2924 9.87644) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.59177 6.15104 6.58429 Created 1321 atoms create_atoms CPU = 0.000648022 secs 1321 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.59177 6.15104 6.58429 Created 1321 atoms create_atoms CPU = 0.000507116 secs 1321 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 12 20 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 8.68 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 43 atoms, new total = 2599 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 12 20 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.68 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) = 6.473 | 6.473 | 6.473 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8665.9275 0 -8665.9275 212.97166 50 0 -8700.6868 0 -8700.6868 -6020.9976 Loop time of 0.863922 on 1 procs for 50 steps with 2599 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8665.92747679 -8700.67837275 -8700.68676881 Force two-norm initial, final = 32.44 0.22265 Force max component initial, final = 7.54803 0.0369188 Final line search alpha, max atom move = 0.831829 0.0307101 Iterations, force evaluations = 50 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84022 | 0.84022 | 0.84022 | 0.0 | 97.26 Neigh | 0.013189 | 0.013189 | 0.013189 | 0.0 | 1.53 Comm | 0.0051861 | 0.0051861 | 0.0051861 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005327 | | | 0.62 Nlocal: 2599 ave 2599 max 2599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8887 ave 8887 max 8887 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: 447558 ave 447558 max 447558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447558 Ave neighs/atom = 172.204 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 : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.473 | 6.473 | 6.473 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -8700.6868 0 -8700.6868 -6020.9976 43267.247 54 0 -8701.1206 0 -8701.1206 -1175.6618 43011.916 Loop time of 0.0422361 on 1 procs for 4 steps with 2599 atoms 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8700.68676881 -8701.1134017 -8701.12058547 Force two-norm initial, final = 205.309 9.20925 Force max component initial, final = 158.604 9.0311 Final line search alpha, max atom move = 4.21679e-05 0.000380822 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040999 | 0.040999 | 0.040999 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009799 | | | 2.32 Nlocal: 2599 ave 2599 max 2599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8869 ave 8869 max 8869 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: 447740 ave 447740 max 447740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447740 Ave neighs/atom = 172.274 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 12 20 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.68 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) = 6.611 | 6.611 | 6.611 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8701.1206 0 -8701.1206 -1175.6618 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2599 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: 2599 ave 2599 max 2599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8891 ave 8891 max 8891 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: 448378 ave 448378 max 448378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448378 Ave neighs/atom = 172.519 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) = 6.611 | 6.611 | 6.611 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 -8701.1206 -8701.1206 51.671906 84.584811 9.8410608 -1175.6618 -1175.6618 335.62172 -3796.6067 -66.000353 2.6002025 2273.786 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2599 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: 2599 ave 2599 max 2599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8891 ave 8891 max 8891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 224189 ave 224189 max 224189 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 448378 ave 448378 max 448378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448378 Ave neighs/atom = 172.519 Neighbor list builds = 0 Dangerous builds = 0 2599 -8701.12058547353 eV 2.60020246887556 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01