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 = 3.52422 3.52422 3.52422 Created orthogonal box = (0 -35.5964 0) to (25.168 35.5964 4.984) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.44141 5.5832 4.984 Created 410 atoms create_atoms CPU = 0.000315189 secs 410 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.44141 5.5832 4.984 Created 410 atoms create_atoms CPU = 0.000170946 secs 410 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 8 23 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 6.31717 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 808 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 8 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.31717 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) = 4.553 | 4.553 | 4.553 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3564.2831 0 -3564.2831 3956.9711 29 0 -3586.3944 0 -3586.3944 -2412.0895 Loop time of 0.0806239 on 1 procs for 29 steps with 808 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3564.28308374 -3586.39170353 -3586.39443398 Force two-norm initial, final = 25.5021 0.184426 Force max component initial, final = 6.49744 0.0266867 Final line search alpha, max atom move = 1 0.0266867 Iterations, force evaluations = 29 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075275 | 0.075275 | 0.075275 | 0.0 | 93.37 Neigh | 0.002666 | 0.002666 | 0.002666 | 0.0 | 3.31 Comm | 0.0014484 | 0.0014484 | 0.0014484 | 0.0 | 1.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001235 | | | 1.53 Nlocal: 808 ave 808 max 808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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: 69460 ave 69460 max 69460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69460 Ave neighs/atom = 85.9653 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 : 29 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.553 | 4.553 | 4.553 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29 0 -3586.3944 0 -3586.3944 -2412.0895 8930.2244 31 0 -3586.4067 0 -3586.4067 -908.68641 8923.3328 Loop time of 0.00685596 on 1 procs for 2 steps with 808 atoms 145.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3586.39443398 -3586.40386037 -3586.40665052 Force two-norm initial, final = 17.771 1.35432 Force max component initial, final = 17.7467 1.16166 Final line search alpha, max atom move = 0.000122192 0.000141947 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0063674 | 0.0063674 | 0.0063674 | 0.0 | 92.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 1.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003698 | | | 5.39 Nlocal: 808 ave 808 max 808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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: 69500 ave 69500 max 69500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69500 Ave neighs/atom = 86.0149 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 8 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.31717 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) = 4.691 | 4.691 | 4.691 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3586.4067 0 -3586.4067 -908.68641 Loop time of 9.53674e-07 on 1 procs for 0 steps with 808 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: 808 ave 808 max 808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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: 69516 ave 69516 max 69516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69516 Ave neighs/atom = 86.0347 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) = 4.691 | 4.691 | 4.691 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 -3586.4067 -3586.4067 25.13438 71.192812 4.9868093 -908.68641 -908.68641 -208.29754 -2397.8008 -119.96088 2.2884573 633.8742 Loop time of 1.19209e-06 on 1 procs for 0 steps with 808 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 | | 1.192e-06 | | |100.00 Nlocal: 808 ave 808 max 808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34758 ave 34758 max 34758 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69516 ave 69516 max 69516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69516 Ave neighs/atom = 86.0347 Neighbor list builds = 0 Dangerous builds = 0 808 -3586.40665052398 eV 2.28845725027092 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00