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 = 4.21072 4.21072 4.21072 Created orthogonal box = (0 -51.0565 0) to (41.684 51.0565 10.3141) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.95486 5.904 6.87607 Created 1184 atoms create_atoms CPU = 0.000577927 secs 1184 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.95486 5.904 6.87607 Created 1184 atoms create_atoms CPU = 0.000435114 secs 1184 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 ghost atom cutoff = 9 binsize = 4.5, bins = 10 23 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 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 2320 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 ghost atom cutoff = 9 binsize = 4.5, bins = 10 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 6.415 | 6.415 | 6.415 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8602.1061 0 -8602.1061 1753.9691 39 0 -8634.7621 0 -8634.7621 -2319.2105 Loop time of 0.575433 on 1 procs for 39 steps with 2320 atoms 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8602.10607854 -8634.75463868 -8634.7621169 Force two-norm initial, final = 32.4894 0.146877 Force max component initial, final = 3.22802 0.015732 Final line search alpha, max atom move = 1 0.015732 Iterations, force evaluations = 39 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54577 | 0.54577 | 0.54577 | 0.0 | 94.84 Neigh | 0.022292 | 0.022292 | 0.022292 | 0.0 | 3.87 Comm | 0.0036738 | 0.0036738 | 0.0036738 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003699 | | | 0.64 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8431 ave 8431 max 8431 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: 397616 ave 397616 max 397616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397616 Ave neighs/atom = 171.386 Neighbor list builds = 2 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 : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.416 | 6.416 | 6.416 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39 0 -8634.7621 0 -8634.7621 -2319.2105 43901.745 43 0 -8634.9117 0 -8634.9117 -354.26522 43681.298 Loop time of 0.0590961 on 1 procs for 4 steps with 2320 atoms 101.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8634.7621169 -8634.91149561 -8634.9116682 Force two-norm initial, final = 83.7579 0.169389 Force max component initial, final = 61.6035 0.037552 Final line search alpha, max atom move = 0.000977464 3.67057e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057558 | 0.057558 | 0.057558 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001218 | | | 2.06 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8445 ave 8445 max 8445 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: 398048 ave 398048 max 398048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398048 Ave neighs/atom = 171.572 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 ghost atom cutoff = 9 binsize = 4.5, bins = 10 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 6.554 | 6.554 | 6.554 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8634.9117 0 -8634.9117 -354.26522 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2320 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8451 ave 8451 max 8451 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: 398608 ave 398608 max 398608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398608 Ave neighs/atom = 171.814 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) = 6.554 | 6.554 | 6.554 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 -8634.9117 -8634.9117 41.565543 102.11292 10.291564 -354.26522 -354.26522 -0.50765482 -1060.9137 -1.37435 2.7232636 2315.3409 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2320 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8451 ave 8451 max 8451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 199304 ave 199304 max 199304 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 398608 ave 398608 max 398608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398608 Ave neighs/atom = 171.814 Neighbor list builds = 0 Dangerous builds = 0 2320 -8412.07757060401 eV 2.72326361268507 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00