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 = 2.8665 2.8665 2.8665 Created orthogonal box = (0 -30.4742 0) to (30.4713 30.4742 2.8665) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.04486 4.04486 2.8665 Created 227 atoms create_atoms CPU = 0.00019598 secs 227 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.04486 4.04486 2.8665 Created 227 atoms create_atoms CPU = 7.29561e-05 secs 227 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 11 22 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 5.72645 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 448 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 11 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.72645 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) = 4.44 | 4.44 | 4.44 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1883.9973 0 -1883.9973 15583.115 54 0 -1924.6519 0 -1924.6519 -10349.759 Loop time of 0.053365 on 1 procs for 54 steps with 448 atoms 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1883.99733738 -1924.65016147 -1924.65193108 Force two-norm initial, final = 49.6423 0.156346 Force max component initial, final = 18.4604 0.0435146 Final line search alpha, max atom move = 1 0.0435146 Iterations, force evaluations = 54 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049377 | 0.049377 | 0.049377 | 0.0 | 92.53 Neigh | 0.0010991 | 0.0010991 | 0.0010991 | 0.0 | 2.06 Comm | 0.0017855 | 0.0017855 | 0.0017855 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001104 | | | 2.07 Nlocal: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3242 ave 3242 max 3242 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: 26782 ave 26782 max 26782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26782 Ave neighs/atom = 59.7812 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 : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.44 | 4.44 | 4.44 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -1924.6519 0 -1924.6519 -10349.759 5323.5963 63 0 -1924.8593 0 -1924.8593 -1580.1476 5298.3178 Loop time of 0.00677896 on 1 procs for 9 steps with 448 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 = -1924.65193108 -1924.85910056 -1924.85928707 Force two-norm initial, final = 51.5139 0.244943 Force max component initial, final = 51.3942 0.0768069 Final line search alpha, max atom move = 0.00100532 7.72152e-05 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0059161 | 0.0059161 | 0.0059161 | 0.0 | 87.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006719 | | | 9.91 Nlocal: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3245 ave 3245 max 3245 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: 26790 ave 26790 max 26790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26790 Ave neighs/atom = 59.7991 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 11 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.72645 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) = 4.591 | 4.591 | 4.591 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1924.8593 0 -1924.8593 -1580.1476 Loop time of 9.53674e-07 on 1 procs for 0 steps with 448 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: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3253 ave 3253 max 3253 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: 27654 ave 27654 max 27654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27654 Ave neighs/atom = 61.7277 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) = 4.591 | 4.591 | 4.591 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 -1924.8593 -1924.8593 30.578159 60.948358 2.8429202 -1580.1476 -1580.1476 11.34918 -4774.8269 23.034854 2.3112865 140.62705 Loop time of 2.14577e-06 on 1 procs for 0 steps with 448 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 | | 2.146e-06 | | |100.00 Nlocal: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3253 ave 3253 max 3253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13827 ave 13827 max 13827 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27654 ave 27654 max 27654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27654 Ave neighs/atom = 61.7277 Neighbor list builds = 0 Dangerous builds = 0 448 -1924.85928706952 eV 2.3112865175392 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00