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 = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -48.5374 0) to (29.7207 48.5374 8.96113) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.40376 5.51519 5.97408 Created 1075 atoms create_atoms CPU = 0.000622988 secs 1075 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.40376 5.51519 5.97408 Created 1075 atoms create_atoms CPU = 0.00041008 secs 1075 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 = 9 27 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 86 atoms, new total = 2064 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 = 9 27 3 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) = 5.558 | 5.558 | 5.558 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8179.1712 0 -8179.1712 -6292.9313 917 0 -8332.5729 0 -8332.5729 -91715.458 Loop time of 11.7405 on 1 procs for 917 steps with 2064 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 = -8179.17116307 -8332.56459827 -8332.57286158 Force two-norm initial, final = 9.96731 0.252537 Force max component initial, final = 2.25087 0.0235178 Final line search alpha, max atom move = 0.984206 0.0231463 Iterations, force evaluations = 917 1795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.438 | 11.438 | 11.438 | 0.0 | 97.42 Neigh | 0.13379 | 0.13379 | 0.13379 | 0.0 | 1.14 Comm | 0.083686 | 0.083686 | 0.083686 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08494 | | | 0.72 Nlocal: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7259 ave 7259 max 7259 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: 272526 ave 272526 max 272526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272526 Ave neighs/atom = 132.038 Neighbor list builds = 17 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 : 917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.56 | 5.56 | 5.56 Mbytes Step Temp E_pair E_mol TotEng Press Volume 917 0 -8332.5729 0 -8332.5729 -91715.458 25853.997 959 0 -8422.0016 0 -8422.0016 19771.431 23833.81 Loop time of 0.222153 on 1 procs for 42 steps with 2064 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8332.57286158 -8421.99713393 -8422.00156028 Force two-norm initial, final = 2919.85 12.0287 Force max component initial, final = 2126.1 6.68656 Final line search alpha, max atom move = 0.000169389 0.00113263 Iterations, force evaluations = 42 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20676 | 0.20676 | 0.20676 | 0.0 | 93.07 Neigh | 0.0067122 | 0.0067122 | 0.0067122 | 0.0 | 3.02 Comm | 0.0017111 | 0.0017111 | 0.0017111 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006967 | | | 3.14 Nlocal: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7552 ave 7552 max 7552 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: 296510 ave 296510 max 296510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296510 Ave neighs/atom = 143.658 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 = 8 27 3 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) = 6.081 | 6.081 | 6.081 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8422.0016 0 -8422.0016 19771.431 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2064 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: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 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: 298962 ave 298962 max 298962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 298962 Ave neighs/atom = 144.846 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) = 6.081 | 6.081 | 6.081 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 -8422.0016 -8422.0016 28.550057 97.074704 8.5996428 19771.431 19771.431 -431.78511 59370.641 375.43666 2.337509 4662.1745 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2064 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: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149481 ave 149481 max 149481 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 298962 ave 298962 max 298962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 298962 Ave neighs/atom = 144.846 Neighbor list builds = 0 Dangerous builds = 0 2064 -8422.00156028267 eV 2.33750899514736 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12