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 = 3.39012 3.39012 3.39012 Created orthogonal box = (0 -40.6848 0) to (14.383 40.6848 4.79435) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.79435 5.65019 4.79435 Created 146 atoms create_atoms CPU = 0.000252962 secs 146 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.79435 5.65019 4.79435 Created 146 atoms create_atoms CPU = 0.000108004 secs 146 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 2 8 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 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 284 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 2 8 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 6.64 | 6.64 | 6.64 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9811.126 0 -9811.126 204631.55 268 0 -10301.817 0 -10301.817 -481687.97 Loop time of 1.7037 on 1 procs for 268 steps with 284 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9811.12595158 -10301.8084942 -10301.8169307 Force two-norm initial, final = 458.454 1.56172 Force max component initial, final = 157.863 0.464008 Final line search alpha, max atom move = 0.159855 0.0741739 Iterations, force evaluations = 268 511 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5713 | 1.5713 | 1.5713 | 0.0 | 92.23 Neigh | 0.072514 | 0.072514 | 0.072514 | 0.0 | 4.26 Comm | 0.050789 | 0.050789 | 0.050789 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009055 | | | 0.53 Nlocal: 284 ave 284 max 284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15363 ave 15363 max 15363 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: 520236 ave 520236 max 520236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520236 Ave neighs/atom = 1831.82 Neighbor list builds = 7 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 : 268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.64 | 6.64 | 6.64 Mbytes Step Temp E_pair E_mol TotEng Press Volume 268 0 -10301.817 0 -10301.817 -481687.97 5611.0303 442 0 -10409.894 0 -10409.894 13187.162 5460.9835 Loop time of 0.914309 on 1 procs for 174 steps with 284 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 = -10301.8169307 -10409.8863192 -10409.8943756 Force two-norm initial, final = 3988.75 39.4726 Force max component initial, final = 3884.85 39.0486 Final line search alpha, max atom move = 4.35042e-05 0.00169878 Iterations, force evaluations = 174 292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83151 | 0.83151 | 0.83151 | 0.0 | 90.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023358 | 0.023358 | 0.023358 | 0.0 | 2.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05944 | | | 6.50 Nlocal: 284 ave 284 max 284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15335 ave 15335 max 15335 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: 519666 ave 519666 max 519666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519666 Ave neighs/atom = 1829.81 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 2 8 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 6.78 | 6.78 | 6.78 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10409.894 0 -10409.894 13187.162 Loop time of 1.19209e-06 on 1 procs for 0 steps with 284 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: 284 ave 284 max 284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15847 ave 15847 max 15847 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: 533688 ave 533688 max 533688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533688 Ave neighs/atom = 1879.18 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) = 6.78 | 6.78 | 6.78 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 -10409.894 -10409.894 13.748027 81.36958 4.8816699 13187.162 13187.162 407.75973 50818.709 -11664.982 2.7762005 2704.5307 Loop time of 1.90735e-06 on 1 procs for 0 steps with 284 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: 284 ave 284 max 284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15847 ave 15847 max 15847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266844 ave 266844 max 266844 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533688 ave 533688 max 533688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533688 Ave neighs/atom = 1879.18 Neighbor list builds = 0 Dangerous builds = 0 284 -10409.894375627 eV 2.77620046230234 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02