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 = 3.63909 3.63909 3.63909 Created orthogonal box = (0 -48.2816 0) to (29.5641 48.2816 8.9139) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.37528 5.48613 5.9426 Created 1080 atoms create_atoms CPU = 0.00048399 secs 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.37528 5.48613 5.9426 Created 1080 atoms create_atoms CPU = 0.000344992 secs 1080 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 7 21 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 2112 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 7 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 7.31 | 7.31 | 7.31 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6878.1949 0 -6878.1949 6922.0965 37 0 -6921.9441 0 -6921.9441 3202.0874 Loop time of 0.93695 on 1 procs for 37 steps with 2112 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6878.19492834 -6921.9398569 -6921.94406702 Force two-norm initial, final = 36.5464 0.134137 Force max component initial, final = 3.77459 0.00685709 Final line search alpha, max atom move = 1 0.00685709 Iterations, force evaluations = 37 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92877 | 0.92877 | 0.92877 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049396 | 0.0049396 | 0.0049396 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003238 | | | 0.35 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10663 ave 10663 max 10663 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: 672768 ave 672768 max 672768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672768 Ave neighs/atom = 318.545 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 : 37 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.313 | 7.313 | 7.313 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37 0 -6921.9441 0 -6921.9441 3202.0874 25447.393 38 0 -6921.9494 0 -6921.9494 2288.1831 25463.884 Loop time of 0.047884 on 1 procs for 1 steps with 2112 atoms 104.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6921.94406702 -6921.94406702 -6921.94940307 Force two-norm initial, final = 22.7103 3.39864 Force max component initial, final = 19.2368 2.85838 Final line search alpha, max atom move = 5.19836e-05 0.000148589 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047101 | 0.047101 | 0.047101 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005722 | | | 1.19 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11066 ave 11066 max 11066 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: 670560 ave 670560 max 670560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670560 Ave neighs/atom = 317.5 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 7 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 7.451 | 7.451 | 7.451 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6921.9494 0 -6921.9494 2288.1831 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2112 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: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11066 ave 11066 max 11066 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: 670560 ave 670560 max 670560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670560 Ave neighs/atom = 317.5 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) = 7.451 | 7.451 | 7.451 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 -6921.9494 -6921.9494 29.575838 96.563117 8.9161284 2288.1831 2288.1831 115.42033 6929.0217 -179.89284 2.4347128 678.46025 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2112 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: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11066 ave 11066 max 11066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 335280 ave 335280 max 335280 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670560 ave 670560 max 670560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670560 Ave neighs/atom = 317.5 Neighbor list builds = 0 Dangerous builds = 0 2112 -6921.94940307033 eV 2.43471283722873 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01