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 = 2.86883 2.86883 2.86883 Created orthogonal box = (0 -37.5177 0) to (17.6847 37.5177 4.05714) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.72309 4.60708 4.05714 Created 230 atoms create_atoms CPU = 0.000313997 secs 230 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.72309 4.60708 4.05714 Created 230 atoms create_atoms CPU = 0.000174999 secs 230 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 4 15 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 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 455 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 4 15 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 4.938 | 4.938 | 4.938 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1766.4549 0 -1766.4549 54718.026 69 0 -1865.0838 0 -1865.0838 4594.7573 Loop time of 0.528034 on 1 procs for 69 steps with 455 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1766.45491183 -1865.08205957 -1865.08380272 Force two-norm initial, final = 134.826 0.182952 Force max component initial, final = 47.6552 0.0510326 Final line search alpha, max atom move = 0.603504 0.0307984 Iterations, force evaluations = 69 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51572 | 0.51572 | 0.51572 | 0.0 | 97.67 Neigh | 0.0045149 | 0.0045149 | 0.0045149 | 0.0 | 0.86 Comm | 0.0058351 | 0.0058351 | 0.0058351 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001967 | | | 0.37 Nlocal: 455 ave 455 max 455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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: 175246 ave 175246 max 175246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175246 Ave neighs/atom = 385.156 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) = 4.938 | 4.938 | 4.938 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69 0 -1865.0838 0 -1865.0838 4594.7573 5383.7217 75 0 -1865.1642 0 -1865.1642 717.09695 5396.0664 Loop time of 0.035912 on 1 procs for 6 steps with 455 atoms 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1865.08380272 -1865.16336685 -1865.16424966 Force two-norm initial, final = 25.5547 0.387672 Force max component initial, final = 23.8439 0.0742438 Final line search alpha, max atom move = 0.000475681 3.53163e-05 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034583 | 0.034583 | 0.034583 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009882 | | | 2.75 Nlocal: 455 ave 455 max 455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 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: 175562 ave 175562 max 175562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175562 Ave neighs/atom = 385.851 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 4 15 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 5.075 | 5.075 | 5.075 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1865.1642 0 -1865.1642 717.09695 Loop time of 9.53674e-07 on 1 procs for 0 steps with 455 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: 455 ave 455 max 455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 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: 175594 ave 175594 max 175594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175594 Ave neighs/atom = 385.921 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) = 5.075 | 5.075 | 5.075 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 -1865.1642 -1865.1642 17.7832 75.035384 4.043908 717.09695 717.09695 -14.53553 2158.0126 7.8137684 2.2884213 479.13286 Loop time of 2.86102e-06 on 1 procs for 0 steps with 455 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 | | 2.861e-06 | | |100.00 Nlocal: 455 ave 455 max 455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87797 ave 87797 max 87797 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175594 ave 175594 max 175594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175594 Ave neighs/atom = 385.921 Neighbor list builds = 0 Dangerous builds = 0 455 -1865.16424965761 eV 2.28842132174364 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00