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 = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -47.422 0) to (27.377 47.422 6.33654) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8665 5.64504 6.33654 Created 676 atoms create_atoms CPU = 0.000496149 secs 676 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8665 5.64504 6.33654 Created 676 atoms create_atoms CPU = 0.000365019 secs 676 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 7 23 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1328 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 7 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 5.517 | 5.517 | 5.517 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5106.5019 0 -5106.5019 3961.4063 887 0 -5223.5741 0 -5223.5741 -70414.872 Loop time of 11.3938 on 1 procs for 887 steps with 1328 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 = -5106.50193102 -5223.56906902 -5223.57409572 Force two-norm initial, final = 44.7379 0.25423 Force max component initial, final = 7.27969 0.0835659 Final line search alpha, max atom move = 0.747275 0.0624467 Iterations, force evaluations = 887 1719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.132 | 11.132 | 11.132 | 0.0 | 97.70 Neigh | 0.12274 | 0.12274 | 0.12274 | 0.0 | 1.08 Comm | 0.088086 | 0.088086 | 0.088086 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05138 | | | 0.45 Nlocal: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7998 ave 7998 max 7998 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: 264336 ave 264336 max 264336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264336 Ave neighs/atom = 199.048 Neighbor list builds = 18 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 : 887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.518 | 5.518 | 5.518 Mbytes Step Temp E_pair E_mol TotEng Press Volume 887 0 -5223.5741 0 -5223.5741 -70414.872 16453.088 933 0 -5247.1741 0 -5247.1741 -3504.9886 15654.111 Loop time of 0.379313 on 1 procs for 46 steps with 1328 atoms 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5223.57409572 -5247.17075647 -5247.17412292 Force two-norm initial, final = 1117.68 54.2914 Force max component initial, final = 995.352 39.0789 Final line search alpha, max atom move = 1.13332e-05 0.000442887 Iterations, force evaluations = 46 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36071 | 0.36071 | 0.36071 | 0.0 | 95.10 Neigh | 0.0078139 | 0.0078139 | 0.0078139 | 0.0 | 2.06 Comm | 0.002414 | 0.002414 | 0.002414 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008372 | | | 2.21 Nlocal: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8159 ave 8159 max 8159 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: 284696 ave 284696 max 284696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284696 Ave neighs/atom = 214.38 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 7 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 5.657 | 5.657 | 5.657 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5247.1741 0 -5247.1741 -3504.9886 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1328 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: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189 ave 8189 max 8189 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: 286538 ave 286538 max 286538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286538 Ave neighs/atom = 215.767 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) = 5.657 | 5.657 | 5.657 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 -5247.1741 -5247.1741 26.183001 94.843963 6.3037548 -3504.9886 -3504.9886 3825.2337 -18158.373 3818.1732 2.2046067 3356.1567 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1328 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: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189 ave 8189 max 8189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143269 ave 143269 max 143269 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286538 ave 286538 max 286538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286538 Ave neighs/atom = 215.767 Neighbor list builds = 0 Dangerous builds = 0 1328 -5247.17412291997 eV 2.20460671386081 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11