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 = 3.31169 3.31169 3.31169 Created orthogonal box = (0 -61.426 0) to (21.7162 61.426 4.68343) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5553 5.71374 4.68343 Created 690 atoms create_atoms CPU = 0.000408888 secs 690 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5553 5.71374 4.68343 Created 690 atoms create_atoms CPU = 0.000353098 secs 690 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 6 33 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 1366 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 6 33 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.535 | 5.535 | 5.535 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5240.8 0 -5240.8 25750.744 547 0 -5347.9348 0 -5347.9348 238631.32 Loop time of 7.1964 on 1 procs for 547 steps with 1366 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 = -5240.79997442 -5347.92969002 -5347.93477164 Force two-norm initial, final = 119.731 0.486771 Force max component initial, final = 39.53 0.0533752 Final line search alpha, max atom move = 0.509818 0.0272117 Iterations, force evaluations = 547 1085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0613 | 7.0613 | 7.0613 | 0.0 | 98.12 Neigh | 0.035043 | 0.035043 | 0.035043 | 0.0 | 0.49 Comm | 0.064 | 0.064 | 0.064 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03606 | | | 0.50 Nlocal: 1366 ave 1366 max 1366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9659 ave 9659 max 9659 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: 262344 ave 262344 max 262344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262344 Ave neighs/atom = 192.053 Neighbor list builds = 6 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 : 547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.543 | 5.543 | 5.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 547 0 -5347.9348 0 -5347.9348 238631.32 12494.819 849 0 -5481.5167 0 -5481.5167 -13706.819 14767.903 Loop time of 1.92799 on 1 procs for 302 steps with 1366 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5347.93477164 -5481.51128888 -5481.51671962 Force two-norm initial, final = 2748.09 9.69727 Force max component initial, final = 2472.85 6.16557 Final line search alpha, max atom move = 0.000128699 0.000793503 Iterations, force evaluations = 302 306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8446 | 1.8446 | 1.8446 | 0.0 | 95.67 Neigh | 0.011485 | 0.011485 | 0.011485 | 0.0 | 0.60 Comm | 0.016039 | 0.016039 | 0.016039 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05592 | | | 2.90 Nlocal: 1366 ave 1366 max 1366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8412 ave 8412 max 8412 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: 227204 ave 227204 max 227204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227204 Ave neighs/atom = 166.328 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 6 33 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.671 | 5.671 | 5.671 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5481.5167 0 -5481.5167 -13706.819 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1366 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 | | 2.146e-06 | | |100.00 Nlocal: 1366 ave 1366 max 1366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8362 ave 8362 max 8362 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: 227912 ave 227912 max 227912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227912 Ave neighs/atom = 166.846 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) = 5.671 | 5.671 | 5.671 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 -5481.5167 -5481.5167 21.591659 122.85194 5.5673795 -13706.819 -13706.819 665.07021 -42031.086 245.55991 2.2577653 2069.3975 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1366 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: 1366 ave 1366 max 1366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8362 ave 8362 max 8362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113956 ave 113956 max 113956 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227912 ave 227912 max 227912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227912 Ave neighs/atom = 166.846 Neighbor list builds = 0 Dangerous builds = 0 1366 -5481.51671962006 eV 2.25776528541788 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09