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 = 3.14096 3.14096 3.14096 Created orthogonal box = (0 -41.6727 0) to (25.5173 41.6727 7.69376) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.63951 4.73518 5.12917 Created 531 atoms create_atoms CPU = 0.000337124 secs 531 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.63951 4.73518 5.12917 Created 531 atoms create_atoms CPU = 0.000209093 secs 531 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 5 15 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 11.5437 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 1059 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 5 15 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 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) = 6.285 | 6.285 | 6.285 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6269.014 0 -6269.014 166437.59 453 0 -7136.9607 0 -7136.9607 19449.97 Loop time of 8.96321 on 1 procs for 453 steps with 1059 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6269.01396475 -7136.95396499 -7136.96073523 Force two-norm initial, final = 789.245 0.490973 Force max component initial, final = 111.073 0.105381 Final line search alpha, max atom move = 0.706309 0.0744312 Iterations, force evaluations = 453 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7749 | 8.7749 | 8.7749 | 0.0 | 97.90 Neigh | 0.11688 | 0.11688 | 0.11688 | 0.0 | 1.30 Comm | 0.048425 | 0.048425 | 0.048425 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02298 | | | 0.26 Nlocal: 1059 ave 1059 max 1059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9249 ave 9249 max 9249 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: 438860 ave 438860 max 438860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438860 Ave neighs/atom = 414.41 Neighbor list builds = 13 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 : 453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.285 | 6.285 | 6.285 Mbytes Step Temp E_pair E_mol TotEng Press Volume 453 0 -7136.9607 0 -7136.9607 19449.97 16362.703 464 0 -7139.2144 0 -7139.2144 -1273.3625 16477.415 Loop time of 0.110255 on 1 procs for 11 steps with 1059 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7136.96073523 -7139.21052194 -7139.2143597 Force two-norm initial, final = 458.489 22.7731 Force max component initial, final = 458.034 17.1054 Final line search alpha, max atom move = 0.0051372 0.0878739 Iterations, force evaluations = 11 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10799 | 0.10799 | 0.10799 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001675 | | | 1.52 Nlocal: 1059 ave 1059 max 1059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 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: 439380 ave 439380 max 439380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439380 Ave neighs/atom = 414.901 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 5 15 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 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) = 6.423 | 6.423 | 6.423 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7139.2144 0 -7139.2144 -1273.3625 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1059 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: 1059 ave 1059 max 1059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9224 ave 9224 max 9224 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: 435888 ave 435888 max 435888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435888 Ave neighs/atom = 411.603 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) = 6.423 | 6.423 | 6.423 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 -7139.2144 -7139.2144 25.773014 83.345443 7.670824 -1273.3625 -1273.3625 -1456.7465 -705.06033 -1658.2807 2.5062529 3246.9858 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1059 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: 1059 ave 1059 max 1059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9224 ave 9224 max 9224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 217944 ave 217944 max 217944 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435888 ave 435888 max 435888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435888 Ave neighs/atom = 411.603 Neighbor list builds = 0 Dangerous builds = 0 1059 -7139.21435969513 eV 2.50625293907906 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09