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 = 4.07372 4.07372 4.07372 Created orthogonal box = (0 -71.9603 0) to (41.5439 71.9603 7.05589) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.39137 6.45761 7.05589 Created 1249 atoms create_atoms CPU = 0.000545979 secs 1249 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.39137 6.45761 7.05589 Created 1249 atoms create_atoms CPU = 0.000462055 secs 1249 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 9 31 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 9.2864 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 21 atoms, new total = 2477 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 9 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 6.92 | 6.92 | 6.92 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7553.6104 0 -7553.6104 1811.225 35 0 -7581.6259 0 -7581.6259 -1577.9639 Loop time of 0.851382 on 1 procs for 35 steps with 2477 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 = -7553.61044762 -7581.61897708 -7581.62592225 Force two-norm initial, final = 32.5726 0.194303 Force max component initial, final = 5.44595 0.0263797 Final line search alpha, max atom move = 1 0.0263797 Iterations, force evaluations = 35 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82914 | 0.82914 | 0.82914 | 0.0 | 97.39 Neigh | 0.01384 | 0.01384 | 0.01384 | 0.0 | 1.63 Comm | 0.0050015 | 0.0050015 | 0.0050015 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003403 | | | 0.40 Nlocal: 2477 ave 2477 max 2477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11110 ave 11110 max 11110 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: 491666 ave 491666 max 491666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 491666 Ave neighs/atom = 198.493 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 : 35 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.92 | 6.92 | 6.92 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35 0 -7581.6259 0 -7581.6259 -1577.9639 42187.336 38 0 -7581.6945 0 -7581.6945 -287.2476 42074.39 Loop time of 0.0529091 on 1 procs for 3 steps with 2477 atoms 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7581.62592225 -7581.69277679 -7581.69450645 Force two-norm initial, final = 60.755 1.46838 Force max component initial, final = 53.8144 1.2252 Final line search alpha, max atom move = 0.000166509 0.000204007 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051721 | 0.051721 | 0.051721 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009034 | | | 1.71 Nlocal: 2477 ave 2477 max 2477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11146 ave 11146 max 11146 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: 491746 ave 491746 max 491746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 491746 Ave neighs/atom = 198.525 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 9 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 7.059 | 7.059 | 7.059 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7581.6945 0 -7581.6945 -287.2476 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2477 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: 2477 ave 2477 max 2477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11191 ave 11191 max 11191 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: 491866 ave 491866 max 491866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 491866 Ave neighs/atom = 198.573 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) = 7.059 | 7.059 | 7.059 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 -7581.6945 -7581.6945 41.526524 143.92056 7.039947 -287.2476 -287.2476 -29.839421 -785.35359 -46.549802 2.6012325 1316.6277 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2477 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: 2477 ave 2477 max 2477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11191 ave 11191 max 11191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 245933 ave 245933 max 245933 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 491866 ave 491866 max 491866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 491866 Ave neighs/atom = 198.573 Neighbor list builds = 0 Dangerous builds = 0 2477 -7936.14184674588 eV 2.60123246231751 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01