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 = 2.86 2.86 2.86 Created orthogonal box = (0 -52.7386 0) to (26.3679 52.7386 2.86) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.03274 4.03274 2.86 Created 341 atoms create_atoms CPU = 0.000179052 secs 341 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.03274 4.03274 2.86 Created 341 atoms create_atoms CPU = 7.39098e-05 secs 341 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 8 30 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 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 674 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 8 30 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.55 | 4.55 | 4.55 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2831.1728 0 -2831.1728 16805.401 492 0 -2902.9794 0 -2902.9794 31244.807 Loop time of 2.17417 on 1 procs for 492 steps with 674 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 = -2831.17277426 -2902.97675024 -2902.97937438 Force two-norm initial, final = 104.137 0.230464 Force max component initial, final = 40.6279 0.0762053 Final line search alpha, max atom move = 0.578009 0.0440473 Iterations, force evaluations = 492 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1061 | 2.1061 | 2.1061 | 0.0 | 96.87 Neigh | 0.011472 | 0.011472 | 0.011472 | 0.0 | 0.53 Comm | 0.038425 | 0.038425 | 0.038425 | 0.0 | 1.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01814 | | | 0.83 Nlocal: 674 ave 674 max 674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6405 ave 6405 max 6405 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: 89112 ave 89112 max 89112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89112 Ave neighs/atom = 132.214 Neighbor list builds = 5 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 : 492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.55 | 4.55 | 4.55 Mbytes Step Temp E_pair E_mol TotEng Press Volume 492 0 -2902.9794 0 -2902.9794 31244.807 7954.2647 558 0 -2934.6008 0 -2934.6008 56822.017 7853.9062 Loop time of 0.166888 on 1 procs for 66 steps with 674 atoms 101.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2902.97937438 -2934.5982644 -2934.60078234 Force two-norm initial, final = 735.413 7.4678 Force max component initial, final = 565.276 4.09217 Final line search alpha, max atom move = 0.000268569 0.00109903 Iterations, force evaluations = 66 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15383 | 0.15383 | 0.15383 | 0.0 | 92.17 Neigh | 0.002039 | 0.002039 | 0.002039 | 0.0 | 1.22 Comm | 0.0026639 | 0.0026639 | 0.0026639 | 0.0 | 1.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008358 | | | 5.01 Nlocal: 674 ave 674 max 674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6678 ave 6678 max 6678 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: 91144 ave 91144 max 91144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91144 Ave neighs/atom = 135.228 Neighbor list builds = 1 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 8 30 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.69 | 4.69 | 4.69 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2934.6008 0 -2934.6008 56822.017 Loop time of 1.19209e-06 on 1 procs for 0 steps with 674 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: 674 ave 674 max 674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6708 ave 6708 max 6708 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: 91836 ave 91836 max 91836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91836 Ave neighs/atom = 136.255 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) = 4.69 | 4.69 | 4.69 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 -2934.6008 -2934.6008 27.696087 105.47727 2.68849 56822.017 56822.017 761.33756 168919.98 784.73027 2.3121974 2055.9134 Loop time of 1.90735e-06 on 1 procs for 0 steps with 674 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: 674 ave 674 max 674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6708 ave 6708 max 6708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45918 ave 45918 max 45918 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91836 ave 91836 max 91836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91836 Ave neighs/atom = 136.255 Neighbor list builds = 0 Dangerous builds = 0 674 -2934.60078233623 eV 2.31219744654919 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02