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 = 4.04527 4.04527 4.04527 Created orthogonal box = (0 -42.4312 0) to (51.9624 42.4312 9.90885) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6134 6.17122 6.6059 Created 1323 atoms create_atoms CPU = 0.000665903 secs 1323 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.6134 6.17122 6.6059 Created 1323 atoms create_atoms CPU = 0.000514984 secs 1323 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 11 18 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 9.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 54 atoms, new total = 2592 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 11 18 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.5 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) = 6.939 | 6.939 | 6.939 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8789.4111 0 -8789.4111 -3528.599 27 0 -8806.9135 0 -8806.9135 -7921.0864 Loop time of 0.505592 on 1 procs for 27 steps with 2592 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8789.41114047 -8806.90521483 -8806.91350035 Force two-norm initial, final = 10.1988 0.19737 Force max component initial, final = 1.31508 0.0520629 Final line search alpha, max atom move = 1 0.0520629 Iterations, force evaluations = 27 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48812 | 0.48812 | 0.48812 | 0.0 | 96.54 Neigh | 0.011993 | 0.011993 | 0.011993 | 0.0 | 2.37 Comm | 0.0027523 | 0.0027523 | 0.0027523 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002727 | | | 0.54 Nlocal: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10008 ave 10008 max 10008 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: 542688 ave 542688 max 542688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542688 Ave neighs/atom = 209.37 Neighbor list builds = 1 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 : 27 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.939 | 6.939 | 6.939 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27 0 -8806.9135 0 -8806.9135 -7921.0864 43694.627 32 0 -8807.6764 0 -8807.6764 -1715.3455 43349.869 Loop time of 0.0611861 on 1 procs for 5 steps with 2592 atoms 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8806.91350035 -8807.66981569 -8807.67636706 Force two-norm initial, final = 269.85 6.97777 Force max component initial, final = 203.762 6.56355 Final line search alpha, max atom move = 4.41066e-05 0.000289496 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059703 | 0.059703 | 0.059703 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001168 | | | 1.91 Nlocal: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10008 ave 10008 max 10008 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: 542820 ave 542820 max 542820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542820 Ave neighs/atom = 209.421 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 11 18 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.5 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) = 7.076 | 7.076 | 7.076 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8807.6764 0 -8807.6764 -1715.3455 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2592 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: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10008 ave 10008 max 10008 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: 551626 ave 551626 max 551626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551626 Ave neighs/atom = 212.819 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) = 7.076 | 7.076 | 7.076 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 -8807.6764 -8807.6764 51.786208 84.8624 9.8641205 -1715.3455 -1715.3455 241.76078 -5301.2688 -86.528615 2.5806793 1738 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2592 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: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10008 ave 10008 max 10008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 275813 ave 275813 max 275813 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551626 ave 551626 max 551626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551626 Ave neighs/atom = 212.819 Neighbor list builds = 0 Dangerous builds = 0 2592 -8807.67636705873 eV 2.58067928716248 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00