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 = 2.86 2.86 2.86 Created orthogonal box = (0 -30.5393 0) to (21.5925 30.5393 4.04465) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.16698 4.82154 4.04465 Created 230 atoms create_atoms CPU = 0.000268936 secs 230 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.16698 4.82154 4.04465 Created 230 atoms create_atoms CPU = 0.000133038 secs 230 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 7 18 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 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 452 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 7 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.467 | 4.467 | 4.467 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1857.1332 0 -1857.1332 44301.963 141 0 -1970.2783 0 -1970.2783 39047.829 Loop time of 0.39974 on 1 procs for 141 steps with 452 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1857.13317969 -1970.27648485 -1970.27826517 Force two-norm initial, final = 139.249 0.235437 Force max component initial, final = 45.1105 0.0559652 Final line search alpha, max atom move = 0.933165 0.0522248 Iterations, force evaluations = 141 256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38835 | 0.38835 | 0.38835 | 0.0 | 97.15 Neigh | 0.0018191 | 0.0018191 | 0.0018191 | 0.0 | 0.46 Comm | 0.0060449 | 0.0060449 | 0.0060449 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003525 | | | 0.88 Nlocal: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3683 ave 3683 max 3683 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: 60416 ave 60416 max 60416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60416 Ave neighs/atom = 133.664 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 : 141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.467 | 4.467 | 4.467 Mbytes Step Temp E_pair E_mol TotEng Press Volume 141 0 -1970.2783 0 -1970.2783 39047.829 5334.2466 164 0 -1973.4365 0 -1973.4365 -17346.176 5472.4745 Loop time of 0.0459621 on 1 procs for 23 steps with 452 atoms 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1970.27826517 -1973.43498145 -1973.43651655 Force two-norm initial, final = 314.607 4.07945 Force max component initial, final = 232.725 2.32564 Final line search alpha, max atom move = 0.000198731 0.000462178 Iterations, force evaluations = 23 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043213 | 0.043213 | 0.043213 | 0.0 | 94.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002144 | | | 4.67 Nlocal: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3689 ave 3689 max 3689 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: 60372 ave 60372 max 60372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60372 Ave neighs/atom = 133.566 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 7 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.605 | 4.605 | 4.605 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1973.4365 0 -1973.4365 -17346.176 Loop time of 9.53674e-07 on 1 procs for 0 steps with 452 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: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3681 ave 3681 max 3681 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: 57512 ave 57512 max 57512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57512 Ave neighs/atom = 127.239 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) = 4.605 | 4.605 | 4.605 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 -1973.4365 -1973.4365 21.822976 61.078583 4.1056396 -17346.176 -17346.176 -367.05292 -50980.329 -691.14569 2.3202437 2551.9845 Loop time of 1.90735e-06 on 1 procs for 0 steps with 452 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: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3681 ave 3681 max 3681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28756 ave 28756 max 28756 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 57512 ave 57512 max 57512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57512 Ave neighs/atom = 127.239 Neighbor list builds = 0 Dangerous builds = 0 452 -1973.43651655448 eV 2.32024373317402 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00