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 = 4.0398 4.0398 4.0398 Created orthogonal box = (0 -43.1373 0) to (24.903 43.1373 6.99714) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.55342 6.05379 6.99714 Created 458 atoms create_atoms CPU = 0.000352859 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.55342 6.05379 6.99714 Created 458 atoms create_atoms CPU = 0.000214815 secs 458 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, 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 11.7794 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 900 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 5 15 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 5.848 | 5.848 | 5.848 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2540.8854 0 -2540.8854 3748.0481 90 0 -2580.6393 0 -2580.6393 -6592.3292 Loop time of 1.35818 on 1 procs for 90 steps with 900 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2540.88536185 -2580.636829 -2580.63926202 Force two-norm initial, final = 27.8597 0.156654 Force max component initial, final = 7.00973 0.0143631 Final line search alpha, max atom move = 1 0.0143631 Iterations, force evaluations = 90 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3205 | 1.3205 | 1.3205 | 0.0 | 97.23 Neigh | 0.024491 | 0.024491 | 0.024491 | 0.0 | 1.80 Comm | 0.0090797 | 0.0090797 | 0.0090797 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004117 | | | 0.30 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8790 ave 8790 max 8790 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: 355812 ave 355812 max 355812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 355812 Ave neighs/atom = 395.347 Neighbor list builds = 3 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 : 90 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.848 | 5.848 | 5.848 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90 0 -2580.6393 0 -2580.6393 -6592.3292 15033.31 92 0 -2580.6589 0 -2580.6589 -5090.5643 15002.637 Loop time of 0.0259361 on 1 procs for 2 steps with 900 atoms 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2580.63926202 -2580.65751129 -2580.65891123 Force two-norm initial, final = 25.6729 0.894711 Force max component initial, final = 22.7255 0.840287 Final line search alpha, max atom move = 0.000154837 0.000130108 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025327 | 0.025327 | 0.025327 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004237 | | | 1.63 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8781 ave 8781 max 8781 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: 353912 ave 353912 max 353912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353912 Ave neighs/atom = 393.236 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 5 15 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 5.986 | 5.986 | 5.986 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2580.6589 0 -2580.6589 -5090.5643 Loop time of 2.14577e-06 on 1 procs for 0 steps with 900 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 | | 2.146e-06 | | |100.00 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8789 ave 8789 max 8789 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: 358696 ave 358696 max 358696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358696 Ave neighs/atom = 398.551 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) = 5.986 | 5.986 | 5.986 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 -2580.6589 -2580.6589 24.886899 86.274568 6.9873744 -5090.5643 -5090.5643 89.678796 -15333.481 -27.891063 2.6124605 848.97193 Loop time of 1.90735e-06 on 1 procs for 0 steps with 900 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: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8789 ave 8789 max 8789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179348 ave 179348 max 179348 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358696 ave 358696 max 358696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358696 Ave neighs/atom = 398.551 Neighbor list builds = 0 Dangerous builds = 0 900 -2580.65891122886 eV 2.61246046359468 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01