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 -67.3451 0) to (38.8797 67.3451 6.09682) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.73634 5.15181 6.09682 Created 1466 atoms create_atoms CPU = 0.000849009 secs 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.73634 5.15181 6.09682 Created 1466 atoms create_atoms CPU = 0.000752926 secs 1466 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 9 31 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 8.72488 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 2904 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 9 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 11.69 | 11.69 | 11.69 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12853.818 0 -12853.818 -232.26522 42 0 -12882.745 0 -12882.745 -8416.3508 Loop time of 1.42203 on 1 procs for 42 steps with 2904 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12853.8175766 -12882.7337186 -12882.7454911 Force two-norm initial, final = 23.2055 0.337578 Force max component initial, final = 3.45398 0.0389301 Final line search alpha, max atom move = 0.938075 0.0365194 Iterations, force evaluations = 42 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3896 | 1.3896 | 1.3896 | 0.0 | 97.72 Neigh | 0.01902 | 0.01902 | 0.01902 | 0.0 | 1.34 Comm | 0.0082502 | 0.0082502 | 0.0082502 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005155 | | | 0.36 Nlocal: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14522 ave 14522 max 14522 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: 716708 ave 716708 max 716708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716708 Ave neighs/atom = 246.8 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 : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.69 | 11.69 | 11.69 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42 0 -12882.745 0 -12882.745 -8416.3508 31927.27 45 0 -12882.902 0 -12882.902 -3754.6247 31843.107 Loop time of 0.101252 on 1 procs for 3 steps with 2904 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12882.7454911 -12882.900389 -12882.9016885 Force two-norm initial, final = 158.383 0.34998 Force max component initial, final = 130.676 0.0496618 Final line search alpha, max atom move = 0.000103006 5.11546e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099346 | 0.099346 | 0.099346 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001396 | | | 1.38 Nlocal: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14513 ave 14513 max 14513 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: 717052 ave 717052 max 717052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717052 Ave neighs/atom = 246.919 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 9 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 11.2 | 11.2 | 11.2 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12882.902 0 -12882.902 -3754.6247 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2904 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: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14513 ave 14513 max 14513 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: 717312 ave 717312 max 717312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717312 Ave neighs/atom = 247.008 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) = 11.2 | 11.2 | 11.2 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 -12882.902 -12882.902 38.808279 134.69017 6.0919334 -3754.6247 -3754.6247 -1.4043054 -11259.973 -2.4967153 2.2310099 861.17913 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2904 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: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14513 ave 14513 max 14513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 358656 ave 358656 max 358656 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 717312 ave 717312 max 717312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717312 Ave neighs/atom = 247.008 Neighbor list builds = 0 Dangerous builds = 0 2904 -12817.4175044797 eV 2.23100986205307 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01