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 = 3.65837 3.65837 3.65837 Created orthogonal box = (0 -73.3537 0) to (42.3487 73.3537 6.33648) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.68862 5.83881 6.33648 Created 1610 atoms create_atoms CPU = 0.000687122 secs 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.68862 5.83881 6.33648 Created 1610 atoms create_atoms CPU = 0.000578165 secs 1610 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 12 41 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 3194 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 12 41 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.652 | 6.652 | 6.652 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12686.334 0 -12686.334 2508.9216 617 0 -12897.289 0 -12897.289 -57813.009 Loop time of 12.0981 on 1 procs for 617 steps with 3194 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 = -12686.333762 -12897.2761706 -12897.2888978 Force two-norm initial, final = 55.5018 0.376928 Force max component initial, final = 13.0998 0.126309 Final line search alpha, max atom move = 0.532158 0.0672163 Iterations, force evaluations = 617 1209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.763 | 11.763 | 11.763 | 0.0 | 97.23 Neigh | 0.14906 | 0.14906 | 0.14906 | 0.0 | 1.23 Comm | 0.10802 | 0.10802 | 0.10802 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07848 | | | 0.65 Nlocal: 3194 ave 3194 max 3194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12393 ave 12393 max 12393 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: 431998 ave 431998 max 431998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431998 Ave neighs/atom = 135.253 Neighbor list builds = 12 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 : 617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.652 | 6.652 | 6.652 Mbytes Step Temp E_pair E_mol TotEng Press Volume 617 0 -12897.289 0 -12897.289 -57813.009 39367.633 649 0 -12927.232 0 -12927.232 -11139.097 38029.068 Loop time of 0.399187 on 1 procs for 32 steps with 3194 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12897.2888978 -12927.2257272 -12927.2323349 Force two-norm initial, final = 2001.86 6.42684 Force max component initial, final = 1785.48 1.46142 Final line search alpha, max atom move = 7.41103e-05 0.000108306 Iterations, force evaluations = 32 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37141 | 0.37141 | 0.37141 | 0.0 | 93.04 Neigh | 0.013516 | 0.013516 | 0.013516 | 0.0 | 3.39 Comm | 0.0030003 | 0.0030003 | 0.0030003 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01126 | | | 2.82 Nlocal: 3194 ave 3194 max 3194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12555 ave 12555 max 12555 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: 447652 ave 447652 max 447652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447652 Ave neighs/atom = 140.154 Neighbor list builds = 1 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 12 41 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.79 | 6.79 | 6.79 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12927.232 0 -12927.232 -11139.097 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3194 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: 3194 ave 3194 max 3194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12561 ave 12561 max 12561 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: 448408 ave 448408 max 448408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448408 Ave neighs/atom = 140.391 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) = 6.79 | 6.79 | 6.79 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 -12927.232 -12927.232 41.019188 146.70735 6.3194131 -11139.097 -11139.097 59.637309 -33421.203 -55.724983 2.2703912 7515.0487 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3194 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: 3194 ave 3194 max 3194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12561 ave 12561 max 12561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 224204 ave 224204 max 224204 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 448408 ave 448408 max 448408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448408 Ave neighs/atom = 140.391 Neighbor list builds = 0 Dangerous builds = 0 3194 -12927.2323348726 eV 2.27039124037873 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12