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 = 3.6583 3.6583 3.6583 Created orthogonal box = (0 -44.207 0) to (54.1378 44.207 8.96096) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1913 5.44973 5.97397 Created 1754 atoms create_atoms CPU = 0.00067997 secs 1754 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1913 5.44973 5.97397 Created 1754 atoms create_atoms CPU = 0.000553131 secs 1754 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 ghost atom cutoff = 8 binsize = 4, bins = 14 23 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 58 atoms, new total = 3450 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 ghost atom cutoff = 8 binsize = 4, bins = 14 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 7.413 | 7.413 | 7.413 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13676.756 0 -13676.756 7347.157 1246 0 -13940.321 0 -13940.321 -68812.995 Loop time of 31.9627 on 1 procs for 1246 steps with 3450 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 = -13676.7561755 -13940.3087724 -13940.3212343 Force two-norm initial, final = 169.381 0.335988 Force max component initial, final = 27.2279 0.0324978 Final line search alpha, max atom move = 0.79617 0.0258738 Iterations, force evaluations = 1246 2453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.211 | 31.211 | 31.211 | 0.0 | 97.65 Neigh | 0.39557 | 0.39557 | 0.39557 | 0.0 | 1.24 Comm | 0.17591 | 0.17591 | 0.17591 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1806 | | | 0.57 Nlocal: 3450 ave 3450 max 3450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11094 ave 11094 max 11094 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: 575332 ave 575332 max 575332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575332 Ave neighs/atom = 166.763 Neighbor list builds = 26 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 : 1246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.415 | 7.415 | 7.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1246 0 -13940.321 0 -13940.321 -68812.995 42892.039 1288 0 -13983.395 0 -13983.395 -26575.18 41645.085 Loop time of 0.597455 on 1 procs for 42 steps with 3450 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13940.3212343 -13983.3932375 -13983.395198 Force two-norm initial, final = 2259.88 5.90785 Force max component initial, final = 2224.21 2.2445 Final line search alpha, max atom move = 0.000165113 0.000370597 Iterations, force evaluations = 42 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54529 | 0.54529 | 0.54529 | 0.0 | 91.27 Neigh | 0.034484 | 0.034484 | 0.034484 | 0.0 | 5.77 Comm | 0.0033321 | 0.0033321 | 0.0033321 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01435 | | | 2.40 Nlocal: 3450 ave 3450 max 3450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11171 ave 11171 max 11171 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: 584728 ave 584728 max 584728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584728 Ave neighs/atom = 169.486 Neighbor list builds = 2 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 ghost atom cutoff = 8 binsize = 4, bins = 13 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 7.17 | 7.17 | 7.17 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13983.395 0 -13983.395 -26575.18 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3450 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: 3450 ave 3450 max 3450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11157 ave 11157 max 11157 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: 584644 ave 584644 max 584644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584644 Ave neighs/atom = 169.462 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) = 7.17 | 7.17 | 7.17 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 -13983.395 -13983.395 51.922888 88.414042 9.0715951 -26575.18 -26575.18 82.817928 -79725.104 -83.253791 2.2823067 4719.6428 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3450 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: 3450 ave 3450 max 3450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11157 ave 11157 max 11157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 292322 ave 292322 max 292322 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584644 ave 584644 max 584644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584644 Ave neighs/atom = 169.462 Neighbor list builds = 0 Dangerous builds = 0 3450 -13983.3951980492 eV 2.2823067111392 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:32