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 = 3.52 3.52 3.52 Created orthogonal box = (0 -45.0815 0) to (31.875 45.0815 4.97803) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.44207 6.04705 4.97803 Created 658 atoms create_atoms CPU = 0.000570059 secs 658 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.44207 6.04705 4.97803 Created 658 atoms create_atoms CPU = 0.000411987 secs 658 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 27 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1304 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.056 | 5.056 | 5.056 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5734.9963 0 -5734.9963 14799.789 58 0 -5783.9876 0 -5783.9876 -3873.6343 Loop time of 0.353825 on 1 procs for 58 steps with 1304 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5734.99627141 -5783.9824631 -5783.98759822 Force two-norm initial, final = 71.1965 0.265453 Force max component initial, final = 19.1108 0.0318822 Final line search alpha, max atom move = 1 0.0318822 Iterations, force evaluations = 58 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34146 | 0.34146 | 0.34146 | 0.0 | 96.51 Neigh | 0.004513 | 0.004513 | 0.004513 | 0.0 | 1.28 Comm | 0.0043998 | 0.0043998 | 0.0043998 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00345 | | | 0.98 Nlocal: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6179 ave 6179 max 6179 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: 172444 ave 172444 max 172444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172444 Ave neighs/atom = 132.242 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 : 58 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.056 | 5.056 | 5.056 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58 0 -5783.9876 0 -5783.9876 -3873.6343 14306.577 62 0 -5784.0892 0 -5784.0892 348.58495 14272.609 Loop time of 0.0151601 on 1 procs for 4 steps with 1304 atoms 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5783.98759822 -5784.08910499 -5784.08922834 Force two-norm initial, final = 73.7978 0.34144 Force max component initial, final = 71.6893 0.166541 Final line search alpha, max atom move = 0.000366833 6.10926e-05 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014269 | 0.014269 | 0.014269 | 0.0 | 94.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 1.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006566 | | | 4.33 Nlocal: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6158 ave 6158 max 6158 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: 172368 ave 172368 max 172368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172368 Ave neighs/atom = 132.184 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.194 | 5.194 | 5.194 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5784.0892 0 -5784.0892 348.58495 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1304 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: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6158 ave 6158 max 6158 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: 172416 ave 172416 max 172416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172416 Ave neighs/atom = 132.221 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) = 5.194 | 5.194 | 5.194 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 -5784.0892 -5784.0892 31.780532 90.163029 4.9809675 348.58495 348.58495 -18.63972 1059.7932 4.601325 2.3007656 633.26373 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1304 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: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6158 ave 6158 max 6158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86208 ave 86208 max 86208 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 172416 ave 172416 max 172416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172416 Ave neighs/atom = 132.221 Neighbor list builds = 0 Dangerous builds = 0 1304 -5784.08922834292 eV 2.30076557371253 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00