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 = 2.86883 2.86883 2.86883 Created orthogonal box = (0 -34.7856 0) to (28.4 34.7856 7.02717) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.05714 4.02249 4.68478 Created 590 atoms create_atoms CPU = 0.000561953 secs 590 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.05714 4.02249 4.68478 Created 590 atoms create_atoms CPU = 0.000375032 secs 590 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 6 14 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 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1156 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 6 14 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 6.294 | 6.294 | 6.294 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4643.8146 0 -4643.8146 6578.2776 85 0 -4736.1412 0 -4736.1412 -18426.14 Loop time of 2.0651 on 1 procs for 85 steps with 1156 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 = -4643.81463269 -4736.13725841 -4736.14122946 Force two-norm initial, final = 101.076 0.269542 Force max component initial, final = 31.3923 0.0478907 Final line search alpha, max atom move = 1 0.0478907 Iterations, force evaluations = 85 159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0277 | 2.0277 | 2.0277 | 0.0 | 98.19 Neigh | 0.018472 | 0.018472 | 0.018472 | 0.0 | 0.89 Comm | 0.012464 | 0.012464 | 0.012464 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006508 | | | 0.32 Nlocal: 1156 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9157 ave 9157 max 9157 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: 437440 ave 437440 max 437440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437440 Ave neighs/atom = 378.408 Neighbor list builds = 1 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 : 85 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.294 | 6.294 | 6.294 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85 0 -4736.1412 0 -4736.1412 -18426.14 13884.418 93 0 -4737.4787 0 -4737.4787 2531.5385 13708.021 Loop time of 0.14324 on 1 procs for 8 steps with 1156 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 = -4736.14122946 -4737.47767988 -4737.47873818 Force two-norm initial, final = 294.95 0.66846 Force max component initial, final = 214.858 0.096835 Final line search alpha, max atom move = 0.000195206 1.89028e-05 Iterations, force evaluations = 8 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13993 | 0.13993 | 0.13993 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002507 | | | 1.75 Nlocal: 1156 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8769 ave 8769 max 8769 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: 437272 ave 437272 max 437272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437272 Ave neighs/atom = 378.263 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 6 14 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 6.429 | 6.429 | 6.429 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4737.4787 0 -4737.4787 2531.5385 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1156 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: 1156 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8801 ave 8801 max 8801 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: 448716 ave 448716 max 448716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448716 Ave neighs/atom = 388.163 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) = 6.429 | 6.429 | 6.429 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 -4737.4787 -4737.4787 28.202607 69.571174 6.9864438 2531.5385 2531.5385 4.7733354 7595.7361 -5.8938328 2.2736244 1069.8457 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1156 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 | | 1.907e-06 | | |100.00 Nlocal: 1156 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8801 ave 8801 max 8801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 224358 ave 224358 max 224358 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 448716 ave 448716 max 448716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448716 Ave neighs/atom = 388.163 Neighbor list builds = 0 Dangerous builds = 0 1156 -4737.47873818436 eV 2.273624420588 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02