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 = 3.45246 3.45246 3.45246 Created orthogonal box = (0 -47.467 0) to (12.9179 47.467 8.45678) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.53626 5.27373 5.63785 Created 507 atoms create_atoms CPU = 0.000406981 secs 507 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.53626 5.27373 5.63785 Created 507 atoms create_atoms CPU = 0.000262976 secs 507 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 4 24 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 7.95414 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 15 atoms, new total = 999 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 4 24 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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) = 5.5 | 5.5 | 5.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4456.9281 0 -4456.9281 2059.4058 40 0 -4483.3792 0 -4483.3792 -10513.172 Loop time of 0.351364 on 1 procs for 40 steps with 999 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4456.92808271 -4483.37480387 -4483.37923405 Force two-norm initial, final = 49.6693 0.216296 Force max component initial, final = 11.7553 0.0571569 Final line search alpha, max atom move = 1 0.0571569 Iterations, force evaluations = 40 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34599 | 0.34599 | 0.34599 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003216 | 0.003216 | 0.003216 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002159 | | | 0.61 Nlocal: 999 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6657 ave 6657 max 6657 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: 198282 ave 198282 max 198282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198282 Ave neighs/atom = 198.48 Neighbor list builds = 0 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 : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.5 | 5.5 | 5.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 -4483.3792 0 -4483.3792 -10513.172 10370.977 43 0 -4483.4726 0 -4483.4726 -289.4426 10344.963 Loop time of 0.029743 on 1 procs for 3 steps with 999 atoms 100.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4483.37923405 -4483.47252366 -4483.47255952 Force two-norm initial, final = 104.809 0.253402 Force max component initial, final = 75.566 0.0866519 Final line search alpha, max atom move = 0.00127556 0.000110529 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028635 | 0.028635 | 0.028635 | 0.0 | 96.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008669 | | | 2.91 Nlocal: 999 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6429 ave 6429 max 6429 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: 198748 ave 198748 max 198748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198748 Ave neighs/atom = 198.947 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 4 24 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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) = 5.636 | 5.636 | 5.636 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4483.4726 0 -4483.4726 -289.4426 Loop time of 9.53674e-07 on 1 procs for 0 steps with 999 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: 999 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6429 ave 6429 max 6429 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: 198772 ave 198772 max 198772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198772 Ave neighs/atom = 198.971 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) = 5.636 | 5.636 | 5.636 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 -4483.4726 -4483.4726 12.902794 94.933976 8.445464 -289.4426 -289.4426 2.6259805 -884.35606 13.402267 2.1908206 407.77017 Loop time of 1.90735e-06 on 1 procs for 0 steps with 999 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: 999 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6429 ave 6429 max 6429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99386 ave 99386 max 99386 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198772 ave 198772 max 198772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198772 Ave neighs/atom = 198.971 Neighbor list builds = 0 Dangerous builds = 0 999 -4483.472559527 eV 2.19082063189604 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00