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 = 3.62843 3.62843 3.62843 Created orthogonal box = (0 -53.6995 0) to (43.8425 53.6995 8.8878) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.40524 5.14892 5.9252 Created 1760 atoms create_atoms CPU = 0.000730038 secs 1760 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.40524 5.14892 5.9252 Created 1760 atoms create_atoms CPU = 0.0006001 secs 1760 atoms in group lower Displacing atoms ... 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 12 29 3 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 72 atoms, new total = 3448 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 12 29 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 6.646 | 6.646 | 6.646 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14329.285 0 -14329.285 -1805.6522 930 0 -14511.822 0 -14511.822 -32799.756 Loop time of 20.2172 on 1 procs for 930 steps with 3448 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14329.2847729 -14511.8094022 -14511.8219237 Force two-norm initial, final = 51.7625 0.403133 Force max component initial, final = 7.43931 0.119742 Final line search alpha, max atom move = 0.973258 0.11654 Iterations, force evaluations = 930 1829 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.661 | 19.661 | 19.661 | 0.0 | 97.25 Neigh | 0.30313 | 0.30313 | 0.30313 | 0.0 | 1.50 Comm | 0.12392 | 0.12392 | 0.12392 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1297 | | | 0.64 Nlocal: 3448 ave 3448 max 3448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 517606 ave 517606 max 517606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517606 Ave neighs/atom = 150.118 Neighbor list builds = 20 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 : 930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step Temp E_pair E_mol TotEng Press Volume 930 0 -14511.822 0 -14511.822 -32799.756 41849.412 956 0 -14532.089 0 -14532.089 -271.96644 40900.973 Loop time of 0.327424 on 1 procs for 26 steps with 3448 atoms 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14511.8219237 -14532.0885181 -14532.088791 Force two-norm initial, final = 1683.36 5.63213 Force max component initial, final = 1627.36 3.71062 Final line search alpha, max atom move = 0.000431023 0.00159936 Iterations, force evaluations = 26 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31626 | 0.31626 | 0.31626 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019484 | 0.0019484 | 0.0019484 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00922 | | | 2.82 Nlocal: 3448 ave 3448 max 3448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10902 ave 10902 max 10902 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: 517792 ave 517792 max 517792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517792 Ave neighs/atom = 150.172 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 12 29 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 7.167 | 7.167 | 7.167 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14532.089 0 -14532.089 -271.96644 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3448 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 | | 1.192e-06 | | |100.00 Nlocal: 3448 ave 3448 max 3448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11079 ave 11079 max 11079 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: 527138 ave 527138 max 527138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527138 Ave neighs/atom = 152.882 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) = 7.167 | 7.167 | 7.167 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 -14532.089 -14532.089 43.933603 107.39895 8.6683568 -271.96644 -271.96644 93.952859 -1051.6163 141.7641 2.2527201 6269.5222 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3448 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 | | 1.192e-06 | | |100.00 Nlocal: 3448 ave 3448 max 3448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11079 ave 11079 max 11079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 263569 ave 263569 max 263569 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 527138 ave 527138 max 527138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527138 Ave neighs/atom = 152.882 Neighbor list builds = 0 Dangerous builds = 0 3448 -14532.0879689424 eV 2.25272009356483 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:20