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 = 3.61496 3.61496 3.61496 Created orthogonal box = (0 -71.5762 0) to (43.8291 71.5762 8.85481) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.06867 5.11233 5.90321 Created 2356 atoms create_atoms CPU = 0.00102687 secs 2356 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.06867 5.11233 5.90321 Created 2356 atoms create_atoms CPU = 0.000880003 secs 2356 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 = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 11 35 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 8.39534 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 50 atoms, new total = 4662 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 = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 11 35 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.39534 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) = 12.81 | 12.81 | 12.81 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16390.355 0 -16390.355 1027.0244 73 0 -16463.14 0 -16463.14 -4794.4586 Loop time of 2.61317 on 1 procs for 73 steps with 4662 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16390.355401 -16463.1252115 -16463.1400015 Force two-norm initial, final = 57.533 0.394951 Force max component initial, final = 7.10517 0.0884804 Final line search alpha, max atom move = 1 0.0884804 Iterations, force evaluations = 73 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5483 | 2.5483 | 2.5483 | 0.0 | 97.52 Neigh | 0.038257 | 0.038257 | 0.038257 | 0.0 | 1.46 Comm | 0.013487 | 0.013487 | 0.013487 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01311 | | | 0.50 Nlocal: 4662 ave 4662 max 4662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16303 ave 16303 max 16303 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: 930432 ave 930432 max 930432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 930432 Ave neighs/atom = 199.578 Neighbor list builds = 2 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 : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.81 | 12.81 | 12.81 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73 0 -16463.14 0 -16463.14 -4794.4586 55557.13 76 0 -16463.422 0 -16463.422 -313.67469 55377.483 Loop time of 0.113937 on 1 procs for 3 steps with 4662 atoms 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16463.1400015 -16463.422076 -16463.4220842 Force two-norm initial, final = 245.602 0.69316 Force max component initial, final = 183.421 0.505435 Final line search alpha, max atom move = 0.00217787 0.00110077 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1112 | 0.1112 | 0.1112 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002167 | | | 1.90 Nlocal: 4662 ave 4662 max 4662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16211 ave 16211 max 16211 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: 930440 ave 930440 max 930440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 930440 Ave neighs/atom = 199.58 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 = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 11 35 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.39534 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) = 12.32 | 12.32 | 12.32 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16463.422 0 -16463.422 -313.67469 Loop time of 1.19209e-06 on 1 procs for 0 steps with 4662 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: 4662 ave 4662 max 4662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16224 ave 16224 max 16224 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: 930814 ave 930814 max 930814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 930814 Ave neighs/atom = 199.66 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) = 12.32 | 12.32 | 12.32 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 -16463.422 -16463.422 43.762917 143.15235 8.8395157 -313.67469 -313.67469 5.4080805 -961.03012 14.59796 2.297236 1818.3488 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4662 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: 4662 ave 4662 max 4662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16224 ave 16224 max 16224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 465407 ave 465407 max 465407 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 930814 ave 930814 max 930814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 930814 Ave neighs/atom = 199.66 Neighbor list builds = 0 Dangerous builds = 0 4662 -16463.4220841678 eV 2.29723604984881 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03