LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.1435 3.1435 3.1435 Created orthogonal box = (0 -47.469 0) to (33.5634 47.469 4.44558) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.29948 5.41277 4.44558 Created 458 atoms create_atoms CPU = 0.00139999 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.29948 5.41277 4.44558 Created 458 atoms create_atoms CPU = 0.00103402 secs 458 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 7 19 1 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 10.0166 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 1 atoms, new total = 915 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 7 19 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 5.418 | 5.418 | 5.418 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5574.749 0 -5574.749 128772.25 216 0 -6134.2018 0 -6134.2018 17118.831 Loop time of 3.80384 on 1 procs for 216 steps with 915 atoms 96.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5574.74899034 -6134.19657472 -6134.20182998 Force two-norm initial, final = 539.644 0.435508 Force max component initial, final = 108.425 0.104433 Final line search alpha, max atom move = 0.95932 0.100185 Iterations, force evaluations = 216 395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6548 | 3.6548 | 3.6548 | 0.0 | 96.08 Neigh | 0.098347 | 0.098347 | 0.098347 | 0.0 | 2.59 Comm | 0.034487 | 0.034487 | 0.034487 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01619 | | | 0.43 Nlocal: 915 ave 915 max 915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9540 ave 9540 max 9540 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: 245514 ave 245514 max 245514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245514 Ave neighs/atom = 268.321 Neighbor list builds = 10 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step Temp E_pair E_mol TotEng Press Volume 216 0 -6134.2018 0 -6134.2018 17118.831 14165.572 242 0 -6149.0682 0 -6149.0682 -8577.7378 14279.087 Loop time of 0.303368 on 1 procs for 26 steps with 915 atoms 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6134.20182998 -6149.06691876 -6149.06822289 Force two-norm initial, final = 1100.9 4.19206 Force max component initial, final = 1038.96 1.03128 Final line search alpha, max atom move = 0.000119807 0.000123555 Iterations, force evaluations = 26 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29258 | 0.29258 | 0.29258 | 0.0 | 96.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024908 | 0.0024908 | 0.0024908 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008301 | | | 2.74 Nlocal: 915 ave 915 max 915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9723 ave 9723 max 9723 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: 245698 ave 245698 max 245698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245698 Ave neighs/atom = 268.522 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 7 19 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 5.549 | 5.549 | 5.549 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6149.0682 0 -6149.0682 -8577.7378 Loop time of 2.14577e-06 on 1 procs for 0 steps with 915 atoms 139.8% 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: 915 ave 915 max 915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7985 ave 7985 max 7985 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: 246174 ave 246174 max 246174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246174 Ave neighs/atom = 269.043 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) = 5.549 | 5.549 | 5.549 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 -6149.0682 -6149.0682 33.061705 94.937914 4.5492048 -8577.7378 -8577.7378 -110.62254 -25504.179 -118.41145 2.5057269 7356.0418 Loop time of 1.90735e-06 on 1 procs for 0 steps with 915 atoms 157.3% 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: 915 ave 915 max 915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7985 ave 7985 max 7985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 123087 ave 123087 max 123087 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 246174 ave 246174 max 246174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246174 Ave neighs/atom = 269.043 Neighbor list builds = 0 Dangerous builds = 0 915 -6149.06822289344 eV 2.50572687483553 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04