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 = 3.61496 3.61496 3.61496 Created orthogonal box = (0 -44.5718 0) to (15.7572 44.5718 5.11233) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8053 4.69139 5.11233 Created 306 atoms create_atoms CPU = 0.000257969 secs 306 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8053 4.69139 5.11233 Created 306 atoms create_atoms CPU = 0.000133991 secs 306 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 = 8.46629 ghost atom cutoff = 8.46629 binsize = 4.23315, bins = 4 22 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 8.46629 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 598 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 = 8.46629 ghost atom cutoff = 8.46629 binsize = 4.23315, bins = 4 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.46629 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) = 4.956 | 4.956 | 4.956 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2099.1658 0 -2099.1658 -1666.3746 172 0 -2110.5582 0 -2110.5582 -10980.621 Loop time of 0.925485 on 1 procs for 172 steps with 598 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2099.16579845 -2110.55632252 -2110.55819502 Force two-norm initial, final = 13.0306 0.134289 Force max component initial, final = 3.01243 0.0256487 Final line search alpha, max atom move = 1 0.0256487 Iterations, force evaluations = 172 322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89199 | 0.89199 | 0.89199 | 0.0 | 96.38 Neigh | 0.015968 | 0.015968 | 0.015968 | 0.0 | 1.73 Comm | 0.011943 | 0.011943 | 0.011943 | 0.0 | 1.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005582 | | | 0.60 Nlocal: 598 ave 598 max 598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5905 ave 5905 max 5905 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: 121172 ave 121172 max 121172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121172 Ave neighs/atom = 202.629 Neighbor list builds = 5 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 : 172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.956 | 4.956 | 4.956 Mbytes Step Temp E_pair E_mol TotEng Press Volume 172 0 -2110.5582 0 -2110.5582 -10980.621 7181.0733 177 0 -2110.7304 0 -2110.7304 -1208.4224 7130.4259 Loop time of 0.0268159 on 1 procs for 5 steps with 598 atoms 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2110.55819502 -2110.73027109 -2110.7303956 Force two-norm initial, final = 67.753 0.18266 Force max component initial, final = 51.6798 0.0318517 Final line search alpha, max atom move = 0.000993844 3.16556e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025559 | 0.025559 | 0.025559 | 0.0 | 95.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009434 | | | 3.52 Nlocal: 598 ave 598 max 598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5961 ave 5961 max 5961 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: 121344 ave 121344 max 121344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121344 Ave neighs/atom = 202.916 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 = 8.46629 ghost atom cutoff = 8.46629 binsize = 4.23315, bins = 4 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.46629 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) = 5.093 | 5.093 | 5.093 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2110.7304 0 -2110.7304 -1208.4224 Loop time of 1.90735e-06 on 1 procs for 0 steps with 598 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: 598 ave 598 max 598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5961 ave 5961 max 5961 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: 124148 ave 124148 max 124148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124148 Ave neighs/atom = 207.605 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) = 5.093 | 5.093 | 5.093 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 -2110.7304 -2110.7304 15.710299 89.143674 5.0914385 -1208.4224 -1208.4224 -4.4702534 -3625.3338 4.5368589 2.4060949 498.33982 Loop time of 9.53674e-07 on 1 procs for 0 steps with 598 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: 598 ave 598 max 598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5961 ave 5961 max 5961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62074 ave 62074 max 62074 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124148 ave 124148 max 124148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124148 Ave neighs/atom = 207.605 Neighbor list builds = 0 Dangerous builds = 0 598 -2110.73039559902 eV 2.40609489200066 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01