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 = 3.52422 3.52422 3.52422 Created orthogonal box = (0 -35.9437 0) to (17.9701 35.9437 3.52422) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.14694 4.14694 3.52422 Created 209 atoms create_atoms CPU = 0.000183105 secs 209 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.14694 4.14694 3.52422 Created 209 atoms create_atoms CPU = 6.38962e-05 secs 209 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 6 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 6.31717 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 408 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 6 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.31717 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) = 4.452 | 4.452 | 4.452 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1802.4055 0 -1802.4055 776.07266 34 0 -1809.774 0 -1809.774 -10595.867 Loop time of 0.047833 on 1 procs for 34 steps with 408 atoms 104.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1802.40549427 -1809.77248174 -1809.77401751 Force two-norm initial, final = 12.6104 0.14378 Force max component initial, final = 5.84514 0.0580932 Final line search alpha, max atom move = 1 0.0580932 Iterations, force evaluations = 34 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044669 | 0.044669 | 0.044669 | 0.0 | 93.39 Neigh | 0.0012391 | 0.0012391 | 0.0012391 | 0.0 | 2.59 Comm | 0.0012281 | 0.0012281 | 0.0012281 | 0.0 | 2.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006967 | | | 1.46 Nlocal: 408 ave 408 max 408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3642 ave 3642 max 3642 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: 34726 ave 34726 max 34726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34726 Ave neighs/atom = 85.1127 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 : 34 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.452 | 4.452 | 4.452 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34 0 -1809.774 0 -1809.774 -10595.867 4552.659 38 0 -1809.8676 0 -1809.8676 -60.108289 4527.8036 Loop time of 0.00696397 on 1 procs for 4 steps with 408 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1809.77401751 -1809.8675227 -1809.86763723 Force two-norm initial, final = 47.5442 0.1926 Force max component initial, final = 34.1564 0.0597942 Final line search alpha, max atom move = 0.00162387 9.7098e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0063548 | 0.0063548 | 0.0063548 | 0.0 | 91.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 2.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004609 | | | 6.62 Nlocal: 408 ave 408 max 408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3647 ave 3647 max 3647 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: 34680 ave 34680 max 34680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34680 Ave neighs/atom = 85 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 6 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.31717 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) = 4.59 | 4.59 | 4.59 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1809.8676 0 -1809.8676 -60.108289 Loop time of 9.53674e-07 on 1 procs for 0 steps with 408 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: 408 ave 408 max 408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3647 ave 3647 max 3647 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: 34696 ave 34696 max 34696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34696 Ave neighs/atom = 85.0392 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) = 4.59 | 4.59 | 4.59 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 -1809.8676 -1809.8676 17.925946 71.887324 3.513607 -60.108289 -60.108289 -19.263803 -161.93651 0.87544725 2.3670528 233.12091 Loop time of 1.90735e-06 on 1 procs for 0 steps with 408 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: 408 ave 408 max 408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3647 ave 3647 max 3647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17348 ave 17348 max 17348 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 34696 ave 34696 max 34696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34696 Ave neighs/atom = 85.0392 Neighbor list builds = 0 Dangerous builds = 0 408 -1809.86763722523 eV 2.36705283398498 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00