LAMMPS (19 Mar 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 = 3.51847 3.51847 3.51847 Created orthogonal box = (0 -40.7328 0) to (28.8 40.7328 4.97587) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.58805 6.079 4.97587 Created 537 atoms create_atoms CPU = 0.000782013 secs 537 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.58805 6.079 4.97587 Created 537 atoms create_atoms CPU = 0.000638008 secs 537 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 21 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 1067 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.418 | 5.418 | 5.418 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4582.1133 0 -4582.1133 13150.18 54 0 -4625.0928 0 -4625.0928 -6198.7341 Loop time of 0.408775 on 1 procs for 54 steps with 1067 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 = -4582.1132546 -4625.08837248 -4625.09279368 Force two-norm initial, final = 66.0254 0.241038 Force max component initial, final = 21.3474 0.0702658 Final line search alpha, max atom move = 1 0.0702658 Iterations, force evaluations = 54 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39739 | 0.39739 | 0.39739 | 0.0 | 97.21 Neigh | 0.005233 | 0.005233 | 0.005233 | 0.0 | 1.28 Comm | 0.0038846 | 0.0038846 | 0.0038846 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002271 | | | 0.56 Nlocal: 1067 ave 1067 max 1067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6929 ave 6929 max 6929 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: 211312 ave 211312 max 211312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211312 Ave neighs/atom = 198.043 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) 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) = 5.418 | 5.418 | 5.418 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -4625.0928 0 -4625.0928 -6198.7341 11674.427 57 0 -4625.1688 0 -4625.1688 -647.97877 11641.525 Loop time of 0.0212309 on 1 procs for 3 steps with 1067 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 = -4625.09279368 -4625.1667266 -4625.16881175 Force two-norm initial, final = 69.4392 0.302577 Force max component initial, final = 58.1964 0.0720191 Final line search alpha, max atom move = 0.000153636 1.10647e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020439 | 0.020439 | 0.020439 | 0.0 | 96.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005808 | | | 2.74 Nlocal: 1067 ave 1067 max 1067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6873 ave 6873 max 6873 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: 211618 ave 211618 max 211618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211618 Ave neighs/atom = 198.33 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.555 | 5.555 | 5.555 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4625.1688 0 -4625.1688 -647.97877 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1067 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: 1067 ave 1067 max 1067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6873 ave 6873 max 6873 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: 211718 ave 211718 max 211718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211718 Ave neighs/atom = 198.424 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) = 5.555 | 5.555 | 5.555 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 -4625.1688 -4625.1688 28.735387 81.465614 4.9730005 -647.97877 -647.97877 7.1171014 -1951.7277 0.67425952 2.2217538 500.20937 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1067 atoms 167.8% 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 | | 1.192e-06 | | |100.00 Nlocal: 1067 ave 1067 max 1067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6873 ave 6873 max 6873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105859 ave 105859 max 105859 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211718 ave 211718 max 211718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211718 Ave neighs/atom = 198.424 Neighbor list builds = 0 Dangerous builds = 0 1067 -4625.1688117477 eV 2.22175377635326 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00