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 = 3.60735 3.60735 3.60735 Created orthogonal box = (0 -56.8123 0) to (34.788 56.8123 8.83617) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.61098 5.49761 5.89078 Created 1492 atoms create_atoms CPU = 0.000736952 secs 1492 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.61098 5.49761 5.89078 Created 1492 atoms create_atoms CPU = 0.000560999 secs 1492 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 6 19 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 12.1544 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2952 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 6 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 16.14 | 16.14 | 16.14 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10303.219 0 -10303.219 3607.8654 69 0 -10392.441 0 -10392.441 -7663.9865 Loop time of 5.13679 on 1 procs for 69 steps with 2952 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 = -10303.2193214 -10392.4315075 -10392.4406643 Force two-norm initial, final = 61.8823 0.385637 Force max component initial, final = 9.93516 0.0451912 Final line search alpha, max atom move = 1 0.0451912 Iterations, force evaluations = 69 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0747 | 5.0747 | 5.0747 | 0.0 | 98.79 Neigh | 0.036105 | 0.036105 | 0.036105 | 0.0 | 0.70 Comm | 0.017439 | 0.017439 | 0.017439 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00858 | | | 0.17 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19862 ave 19862 max 19862 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: 1.84188e+06 ave 1.84188e+06 max 1.84188e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1841880 Ave neighs/atom = 623.943 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 : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.14 | 16.14 | 16.14 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69 0 -10392.441 0 -10392.441 -7663.9865 34927.406 72 0 -10392.612 0 -10392.612 -3773.4959 34828.036 Loop time of 0.178455 on 1 procs for 3 steps with 2952 atoms 100.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10392.4406643 -10392.60998 -10392.6115918 Force two-norm initial, final = 151.425 0.407273 Force max component initial, final = 135.546 0.0773343 Final line search alpha, max atom move = 0.000115352 8.92069e-06 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17643 | 0.17643 | 0.17643 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001484 | | | 0.83 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19872 ave 19872 max 19872 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: 1.85086e+06 ave 1.85086e+06 max 1.85086e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1850862 Ave neighs/atom = 626.986 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 6 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 15.65 | 15.65 | 15.65 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10392.612 0 -10392.612 -3773.4959 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19872 ave 19872 max 19872 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: 1.85259e+06 ave 1.85259e+06 max 1.85259e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1852586 Ave neighs/atom = 627.57 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) = 15.65 | 15.65 | 15.65 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 -10392.612 -10392.612 34.765052 113.62451 8.8168626 -3773.4959 -3773.4959 -3.5552192 -11313.965 -2.96742 2.3255239 952.88881 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19872 ave 19872 max 19872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 926293 ave 926293 max 926293 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85259e+06 ave 1.85259e+06 max 1.85259e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1852586 Ave neighs/atom = 627.57 Neighbor list builds = 0 Dangerous builds = 0 2952 -10392.611591801 eV 2.32552387077171 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05