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 = 3.49194 3.49194 3.49194 Created orthogonal box = (0 -61.6834 0) to (35.6109 61.6834 6.04822) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4786 5.53538 6.04822 Created 1249 atoms create_atoms CPU = 0.000750065 secs 1249 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4786 5.53538 6.04822 Created 1249 atoms create_atoms CPU = 0.000656128 secs 1249 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 = 6.85342 ghost atom cutoff = 6.85342 binsize = 3.42671, bins = 11 37 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 6.85342 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 17 atoms, new total = 2481 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 = 6.85342 ghost atom cutoff = 6.85342 binsize = 3.42671, bins = 11 37 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85342 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) = 6.124 | 6.124 | 6.124 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10911.571 0 -10911.571 11345.753 36 0 -10981.81 0 -10981.81 -1837.2561 Loop time of 1.01867 on 1 procs for 36 steps with 2481 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10911.5705441 -10981.7989814 -10981.8098014 Force two-norm initial, final = 101.162 0.454759 Force max component initial, final = 14.9221 0.111209 Final line search alpha, max atom move = 0.628764 0.0699242 Iterations, force evaluations = 36 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.001 | 1.001 | 1.001 | 0.0 | 98.27 Neigh | 0.0093641 | 0.0093641 | 0.0093641 | 0.0 | 0.92 Comm | 0.004771 | 0.004771 | 0.004771 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003509 | | | 0.34 Nlocal: 2481 ave 2481 max 2481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10262 ave 10262 max 10262 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: 329654 ave 329654 max 329654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 329654 Ave neighs/atom = 132.871 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 : 36 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.124 | 6.124 | 6.124 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36 0 -10981.81 0 -10981.81 -1837.2561 26571.065 38 0 -10981.825 0 -10981.825 -731.55732 26554.705 Loop time of 0.0863218 on 1 procs for 2 steps with 2481 atoms 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10981.8098014 -10981.8243046 -10981.825062 Force two-norm initial, final = 43.2177 0.465891 Force max component initial, final = 43.0023 0.109214 Final line search alpha, max atom move = 0.000116952 1.27729e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085078 | 0.085078 | 0.085078 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000957 | | | 1.11 Nlocal: 2481 ave 2481 max 2481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10237 ave 10237 max 10237 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: 329718 ave 329718 max 329718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 329718 Ave neighs/atom = 132.897 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 = 6.85342 ghost atom cutoff = 6.85342 binsize = 3.42671, bins = 11 37 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85342 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) = 6.261 | 6.261 | 6.261 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10981.825 0 -10981.825 -731.55732 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2481 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: 2481 ave 2481 max 2481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10237 ave 10237 max 10237 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: 329748 ave 329748 max 329748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 329748 Ave neighs/atom = 132.909 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) = 6.261 | 6.261 | 6.261 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 -10981.825 -10981.825 35.614566 123.36685 6.0438733 -731.55732 -731.55732 -4.9685283 -2187.0577 -2.6457031 2.2260957 971.29915 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2481 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: 2481 ave 2481 max 2481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10237 ave 10237 max 10237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 164874 ave 164874 max 164874 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 329748 ave 329748 max 329748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 329748 Ave neighs/atom = 132.909 Neighbor list builds = 0 Dangerous builds = 0 2481 -10981.8250619527 eV 2.22609571460109 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01