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 = 4.0398 4.0398 4.0398 Created orthogonal box = (0 -53.598 0) to (32.8195 53.598 9.89544) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.96718 6.09023 6.59696 Created 1075 atoms create_atoms CPU = 0.000915051 secs 1075 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.96718 6.09023 6.59696 Created 1075 atoms create_atoms CPU = 0.000669956 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 6 19 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 11.7794 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 38 atoms, new total = 2112 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 6 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 8.506 | 8.506 | 8.506 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6016.8609 0 -6016.8609 6105.3668 39 0 -6086.9617 0 -6086.9617 970.63419 Loop time of 1.12835 on 1 procs for 39 steps with 2112 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 = -6016.86093019 -6086.95648212 -6086.96171485 Force two-norm initial, final = 53.5766 0.199747 Force max component initial, final = 5.57413 0.00908614 Final line search alpha, max atom move = 1 0.00908614 Iterations, force evaluations = 39 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1201 | 1.1201 | 1.1201 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005228 | 0.005228 | 0.005228 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003064 | | | 0.27 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12974 ave 12974 max 12974 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: 901260 ave 901260 max 901260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901260 Ave neighs/atom = 426.733 Neighbor list builds = 0 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 : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.506 | 8.506 | 8.506 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39 0 -6086.9617 0 -6086.9617 970.63419 34813.345 42 0 -6087.0024 0 -6087.0024 1535.5217 34787.409 Loop time of 0.0937331 on 1 procs for 3 steps with 2112 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 = -6086.96171485 -6087.00235451 -6087.00236126 Force two-norm initial, final = 44.2429 0.219016 Force max component initial, final = 41.3578 0.052832 Final line search alpha, max atom move = 0.0018568 9.80983e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092235 | 0.092235 | 0.092235 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001117 | | | 1.19 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12939 ave 12939 max 12939 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: 882440 ave 882440 max 882440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 882440 Ave neighs/atom = 417.822 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 6 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 8.262 | 8.262 | 8.262 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6087.0024 0 -6087.0024 1535.5217 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2112 atoms 209.7% 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: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12953 ave 12953 max 12953 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: 878076 ave 878076 max 878076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 878076 Ave neighs/atom = 415.756 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) = 8.262 | 8.262 | 8.262 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 -6087.0024 -6087.0024 32.766085 107.19605 9.9041856 1535.5217 1535.5217 -2.4292843 4611.1463 -2.1519464 2.7272664 572.53813 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2112 atoms 209.7% 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: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12953 ave 12953 max 12953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 439038 ave 439038 max 439038 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 878076 ave 878076 max 878076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 878076 Ave neighs/atom = 415.756 Neighbor list builds = 0 Dangerous builds = 0 2112 -6087.00236126277 eV 2.72726643348599 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01