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 = 3.615 3.615 3.615 Created orthogonal box = (0 -37.9181 0) to (46.4355 37.9181 8.85491) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.90997 5.51483 5.90327 Created 1325 atoms create_atoms CPU = 0.000468969 secs 1325 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.90997 5.51483 5.90327 Created 1325 atoms create_atoms CPU = 0.000313997 secs 1325 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 14 22 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 6.95 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 46 atoms, new total = 2604 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 14 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.95 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) = 6.008 | 6.008 | 6.008 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9115.0717 0 -9115.0717 2205.1416 75 0 -9176.4367 0 -9176.4367 -12693.773 Loop time of 0.764626 on 1 procs for 75 steps with 2604 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9115.07173701 -9176.42864975 -9176.43671532 Force two-norm initial, final = 54.1204 0.245338 Force max component initial, final = 8.94749 0.0302164 Final line search alpha, max atom move = 1 0.0302164 Iterations, force evaluations = 75 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73271 | 0.73271 | 0.73271 | 0.0 | 95.83 Neigh | 0.01847 | 0.01847 | 0.01847 | 0.0 | 2.42 Comm | 0.0063138 | 0.0063138 | 0.0063138 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007136 | | | 0.93 Nlocal: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7752 ave 7752 max 7752 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: 338792 ave 338792 max 338792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 338792 Ave neighs/atom = 130.104 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 : 75 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.009 | 6.009 | 6.009 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75 0 -9176.4367 0 -9176.4367 -12693.773 31182.449 82 0 -9177.4375 0 -9177.4375 -3123.8022 30959.945 Loop time of 0.0444069 on 1 procs for 7 steps with 2604 atoms 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9176.43671532 -9177.43238812 -9177.43752437 Force two-norm initial, final = 326.73 7.83015 Force max component initial, final = 291.279 7.4892 Final line search alpha, max atom move = 5.6333e-05 0.000421889 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042433 | 0.042433 | 0.042433 | 0.0 | 95.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001615 | | | 3.64 Nlocal: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7741 ave 7741 max 7741 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: 337692 ave 337692 max 337692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 337692 Ave neighs/atom = 129.682 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 14 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.95 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) = 6.147 | 6.147 | 6.147 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9177.4375 0 -9177.4375 -3123.8022 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2604 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: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7761 ave 7761 max 7761 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: 338466 ave 338466 max 338466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 338466 Ave neighs/atom = 129.979 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) = 6.147 | 6.147 | 6.147 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 -9177.4375 -9177.4375 46.149643 75.836108 8.8461807 -3123.8022 -3123.8022 -385.18007 -8869.7932 -116.43334 2.3561759 2061.3827 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2604 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: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7761 ave 7761 max 7761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169233 ave 169233 max 169233 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 338466 ave 338466 max 338466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 338466 Ave neighs/atom = 129.979 Neighbor list builds = 0 Dangerous builds = 0 2604 -9177.43752436518 eV 2.35617585324165 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00