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 = 3.63857 3.63857 3.63857 Created orthogonal box = (0 -44.1189 0) to (36.02 44.1189 8.91264) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.14571 5.10177 5.94176 Created 1184 atoms create_atoms CPU = 0.000348091 secs 1184 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.14571 5.10177 5.94176 Created 1184 atoms create_atoms CPU = 0.000262022 secs 1184 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 19 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 2320 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 7.715 | 7.715 | 7.715 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7834.9629 0 -7834.9629 -5156.3392 40 0 -7861.5909 0 -7861.5909 -12967.246 Loop time of 1.15232 on 1 procs for 40 steps with 2320 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 = -7834.96291525 -7861.58396428 -7861.59091967 Force two-norm initial, final = 19.4549 0.218631 Force max component initial, final = 4.06753 0.0084568 Final line search alpha, max atom move = 1 0.0084568 Iterations, force evaluations = 40 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.143 | 1.143 | 1.143 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055475 | 0.0055475 | 0.0055475 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003807 | | | 0.33 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10917 ave 10917 max 10917 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: 729808 ave 729808 max 729808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729808 Ave neighs/atom = 314.572 Neighbor list builds = 0 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 : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.718 | 7.718 | 7.718 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 -7861.5909 0 -7861.5909 -12967.246 28327.275 45 0 -7862.4192 0 -7862.4192 -1980.2905 28106.974 Loop time of 0.104675 on 1 procs for 5 steps with 2320 atoms 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7861.59091967 -7862.41733652 -7862.41916185 Force two-norm initial, final = 301.949 2.76688 Force max component initial, final = 214.242 2.38918 Final line search alpha, max atom move = 0.000126345 0.000301861 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10254 | 0.10254 | 0.10254 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00165 | | | 1.58 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11277 ave 11277 max 11277 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: 733840 ave 733840 max 733840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733840 Ave neighs/atom = 316.31 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 7.856 | 7.856 | 7.856 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7862.4192 0 -7862.4192 -1980.2905 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2320 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11362 ave 11362 max 11362 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: 734368 ave 734368 max 734368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734368 Ave neighs/atom = 316.538 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) = 7.856 | 7.856 | 7.856 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 -7862.4192 -7862.4192 35.863353 88.237873 8.8819469 -1980.2905 -1980.2905 76.867941 -6153.4605 135.72109 2.2765269 1439.4548 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2320 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11362 ave 11362 max 11362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 367184 ave 367184 max 367184 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734368 ave 734368 max 734368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734368 Ave neighs/atom = 316.538 Neighbor list builds = 0 Dangerous builds = 0 2320 -7862.41916185182 eV 2.27652686496321 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01