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 = 4.03299 4.03299 4.03299 Created orthogonal box = (0 -46.3395 0) to (32.7642 46.3395 5.70351) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.94997 6.31848 5.70351 Created 532 atoms create_atoms CPU = 0.000294924 secs 532 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.94997 6.31848 5.70351 Created 532 atoms create_atoms CPU = 0.000190973 secs 532 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 5 14 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 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1048 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 5 14 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 7.481 | 7.481 | 7.481 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3011.2655 0 -3011.2655 4470.2445 68 0 -3051.3897 0 -3051.3897 -3798.9651 Loop time of 2.32224 on 1 procs for 68 steps with 1048 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 = -3011.26554316 -3051.38691595 -3051.38966451 Force two-norm initial, final = 34.7351 0.165238 Force max component initial, final = 6.34008 0.0119136 Final line search alpha, max atom move = 1 0.0119136 Iterations, force evaluations = 68 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2909 | 2.2909 | 2.2909 | 0.0 | 98.65 Neigh | 0.015874 | 0.015874 | 0.015874 | 0.0 | 0.68 Comm | 0.011562 | 0.011562 | 0.011562 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003941 | | | 0.17 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13318 ave 13318 max 13318 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: 693984 ave 693984 max 693984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693984 Ave neighs/atom = 662.198 Neighbor list builds = 1 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 : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.481 | 7.481 | 7.481 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68 0 -3051.3897 0 -3051.3897 -3798.9651 17318.995 74 0 -3051.5828 0 -3051.5828 -1761.6418 17270.941 Loop time of 0.153912 on 1 procs for 6 steps with 1048 atoms 104.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3051.38966451 -3051.58278533 -3051.58280194 Force two-norm initial, final = 74.5846 0.256646 Force max component initial, final = 71.246 0.0601705 Final line search alpha, max atom move = 0.00157886 9.50009e-05 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15152 | 0.15152 | 0.15152 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001755 | | | 1.14 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13310 ave 13310 max 13310 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: 692896 ave 692896 max 692896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 692896 Ave neighs/atom = 661.16 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 5 14 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 7.619 | 7.619 | 7.619 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3051.5828 0 -3051.5828 -1761.6418 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1048 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 | | 1.907e-06 | | |100.00 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13310 ave 13310 max 13310 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: 693104 ave 693104 max 693104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693104 Ave neighs/atom = 661.359 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) = 7.619 | 7.619 | 7.619 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 -3051.5828 -3051.5828 32.829371 92.679086 5.676383 -1761.6418 -1761.6418 -5.5929596 -5274.5618 -4.7706607 2.6540647 1003.6017 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1048 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 | | 1.907e-06 | | |100.00 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13310 ave 13310 max 13310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 346552 ave 346552 max 346552 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693104 ave 693104 max 693104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693104 Ave neighs/atom = 661.359 Neighbor list builds = 0 Dangerous builds = 0 1048 -3051.58280194185 eV 2.65406470465516 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02