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 -55.0863 0) to (19.4747 55.0863 4.79435) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.31129 5.84212 4.79435 Created 266 atoms create_atoms CPU = 0.000240088 secs 266 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.31129 5.84212 4.79435 Created 266 atoms create_atoms CPU = 0.000157118 secs 266 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 11 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 = 524 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 11 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) = 12.17 | 12.17 | 12.17 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12647.672 0 -12647.672 3871945.1 234 0 -18972.162 0 -18972.162 -353047.44 Loop time of 2.31221 on 1 procs for 234 steps with 524 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12647.6715536 -18972.1435061 -18972.1623329 Force two-norm initial, final = 30522.7 2.12839 Force max component initial, final = 10946.1 0.242005 Final line search alpha, max atom move = 0.129451 0.0313277 Iterations, force evaluations = 234 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.102 | 2.102 | 2.102 | 0.0 | 90.91 Neigh | 0.14677 | 0.14677 | 0.14677 | 0.0 | 6.35 Comm | 0.053059 | 0.053059 | 0.053059 | 0.0 | 2.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01038 | | | 0.45 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21876 ave 21876 max 21876 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: 967906 ave 967906 max 967906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967906 Ave neighs/atom = 1847.15 Neighbor list builds = 8 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 : 234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.17 | 12.17 | 12.17 Mbytes Step Temp E_pair E_mol TotEng Press Volume 234 0 -18972.162 0 -18972.162 -353047.44 10286.665 276 0 -19152.429 0 -19152.429 136224.89 10018.213 Loop time of 0.274666 on 1 procs for 42 steps with 524 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 = -18972.1623329 -19152.4132337 -19152.4288236 Force two-norm initial, final = 8154.87 80.3851 Force max component initial, final = 8145.21 55.2189 Final line search alpha, max atom move = 0.000182449 0.0100746 Iterations, force evaluations = 42 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25438 | 0.25438 | 0.25438 | 0.0 | 92.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054972 | 0.0054972 | 0.0054972 | 0.0 | 2.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01479 | | | 5.38 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21876 ave 21876 max 21876 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: 968408 ave 968408 max 968408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968408 Ave neighs/atom = 1848.11 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 11 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) = 12.05 | 12.05 | 12.05 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19152.429 0 -19152.429 136224.89 Loop time of 9.53674e-07 on 1 procs for 0 steps with 524 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: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20050 ave 20050 max 20050 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: 995100 ave 995100 max 995100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 995100 Ave neighs/atom = 1899.05 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) = 12.05 | 12.05 | 12.05 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 -19152.429 -19152.429 18.727759 110.17253 4.8554682 136224.89 136224.89 -8492.2377 408539.28 8627.6168 2.9155814 1701.4471 Loop time of 9.53674e-07 on 1 procs for 0 steps with 524 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: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20050 ave 20050 max 20050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 497550 ave 497550 max 497550 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 995100 ave 995100 max 995100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 995100 Ave neighs/atom = 1899.05 Neighbor list builds = 0 Dangerous builds = 0 524 -19152.4288236298 eV 2.91558137219039 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02