LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 15.6952 15.6952 15.6952 Created orthogonal box = (0 0 0) to (15.6952 15.6952 15.6952) 1 by 1 by 1 MPI processor grid Created 8 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 33.3812 ghost atom cutoff = 33.3812 binsize = 16.6906, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.321 | 4.321 | 4.321 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 8 0 15.6952 0 15.6952 0 15.6952 -2.1949084 -797.56124 -797.56124 -797.56124 -797.56124 3.9969346e-14 1.2447247e-13 1.8546827e-13 Loop time of 0 on 1 procs for 0 steps with 8 atoms 0.0% CPU use with 1 MPI tasks x no 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 | | 0 | | | 0.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1158 ave 1158 max 1158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2596 Ave neighs/atom = 324.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.274363547592316 eV/atom Lattice spacing in x,y,z = 14.6436 14.6436 14.6436 Created orthogonal box = (0 0 0) to (14.6436 14.6436 14.6436) 1 by 1 by 1 MPI processor grid Created 8 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 33.3812 ghost atom cutoff = 33.3812 binsize = 16.6906, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.329 | 4.329 | 4.329 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 8 0 14.643558 0 14.643558 0 14.643558 -2.6059465 -1027.1889 -1027.1889 -1027.1889 -1027.1889 5.2709421e-15 -1.7032628e-13 -2.0222162e-13 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 0.0% CPU use with 1 MPI tasks x no 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1522 ave 1522 max 1522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3300 ave 3300 max 3300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3300 Ave neighs/atom = 412.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.32574331038068 eV/atom Lattice spacing in x,y,z = 13.9918 13.9918 13.9918 Created orthogonal box = (0 0 0) to (13.9918 13.9918 13.9918) 1 by 1 by 1 MPI processor grid Created 8 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 33.3812 ghost atom cutoff = 33.3812 binsize = 16.6906, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.329 | 4.329 | 4.329 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 8 0 13.991793 0 13.991793 0 13.991793 -2.8818091 -1180.3476 -1180.3476 -1180.3476 -1180.3476 8.3161982e-14 2.7085821e-13 2.5836967e-13 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 0.0% CPU use with 1 MPI tasks x no 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1522 ave 1522 max 1522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3684 ave 3684 max 3684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3684 Ave neighs/atom = 460.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.360226134209753 eV/atom Lattice spacing in x,y,z = 13.5183 13.5183 13.5183 Created orthogonal box = (0 0 0) to (13.5183 13.5183 13.5183) 1 by 1 by 1 MPI processor grid Created 8 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 33.3812 ghost atom cutoff = 33.3812 binsize = 16.6906, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.329 | 4.329 | 4.329 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 8 0 13.51825 0 13.51825 0 13.51825 -3.0888122 -1286.7171 -1286.7171 -1286.7171 -1286.7171 4.6730422e-13 3.5317556e-13 1.9304823e-13 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 0.0% CPU use with 1 MPI tasks x no 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1522 ave 1522 max 1522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3876 ave 3876 max 3876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3876 Ave neighs/atom = 484.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.386101529285312 eV/atom Lattice spacing in x,y,z = 13.1461 13.1461 13.1461 Created orthogonal box = (0 0 0) to (13.1461 13.1461 13.1461) 1 by 1 by 1 MPI processor grid Created 8 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 33.3812 ghost atom cutoff = 33.3812 binsize = 16.6906, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.339 | 4.339 | 4.339 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 8 0 13.146103 0 13.146103 0 13.146103 -3.2528128 -1360.5994 -1360.5994 -1360.5994 -1360.5994 -5.2810329e-13 -1.5211225e-12 -1.5676195e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 0.0% CPU use with 1 MPI tasks x no 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1954 ave 1954 max 1954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4164 ave 4164 max 4164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4164 Ave neighs/atom = 520.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.406601601367439 eV/atom Lattice spacing in x,y,z = 12.8395 12.8395 12.8395 Created orthogonal box = (0 0 0) to (12.8395 12.8395 12.8395) 1 by 1 by 1 MPI processor grid Created 8 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 33.3812 ghost atom cutoff = 33.3812 binsize = 16.6906, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.339 | 4.339 | 4.339 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 8 0 12.839496 0 12.839496 0 12.839496 -3.3869913 -1405.894 -1405.894 -1405.894 -1405.894 -8.9375973e-13 -6.1667839e-13 -6.4957505e-13 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 0.0% CPU use with 1 MPI tasks x no 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1954 ave 1954 max 1954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5028 ave 5028 max 5028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5028 Ave neighs/atom = 628.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.42337390651808 eV/atom Lattice spacing in x,y,z = 12.5788 12.5788 12.5788 Created orthogonal box = (0 0 0) to (12.5788 12.5788 12.5788) 1 by 1 by 1 MPI processor grid Created 8 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 33.3812 ghost atom cutoff = 33.3812 binsize = 16.6906, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.339 | 4.339 | 4.339 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 8 0 12.578765 0 12.578765 0 12.578765 -3.499017 -1433.2732 -1433.2732 -1433.2732 -1433.2732 1.4133794e-13 4.2731148e-13 1.6061947e-13 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 0.0% CPU use with 1 MPI tasks x no 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1954 ave 1954 max 1954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5028 ave 5028 max 5028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5028 Ave neighs/atom = 628.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.437377122812086 eV/atom Lattice spacing in x,y,z = 12.352 12.352 12.352 Created orthogonal box = (0 0 0) to (12.352 12.352 12.352) 1 by 1 by 1 MPI processor grid Created 8 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 33.3812 ghost atom cutoff = 33.3812 binsize = 16.6906, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.339 | 4.339 | 4.339 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 8 0 12.35195 0 12.35195 0 12.35195 -3.5938743 -1438.6597 -1438.6597 -1438.6597 -1438.6597 -3.7950975e-14 2.898019e-12 3.3046708e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 0.0% CPU use with 1 MPI tasks x no 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1954 ave 1954 max 1954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5220 ave 5220 max 5220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5220 Ave neighs/atom = 652.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.449234290841354 eV/atom Lattice spacing in x,y,z = 12.1512 12.1512 12.1512 Created orthogonal box = (0 0 0) to (12.1512 12.1512 12.1512) 1 by 1 by 1 MPI processor grid Created 8 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 33.3812 ghost atom cutoff = 33.3812 binsize = 16.6906, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.339 | 4.339 | 4.339 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 8 0 12.151236 0 12.151236 0 12.151236 -3.6750317 -1433.1931 -1433.1931 -1433.1931 -1433.1931 -7.4268758e-13 1.2983615e-13 1.3659606e-13 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 0.0% CPU use with 1 MPI tasks x no 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1954 ave 1954 max 1954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5604 ave 5604 max 5604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5604 Ave neighs/atom = 700.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.45937896539647 eV/atom Lattice spacing in x,y,z = 11.9712 11.9712 11.9712 Created orthogonal box = (0 0 0) to (11.9712 11.9712 11.9712) 1 by 1 by 1 MPI processor grid Created 8 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 33.3812 ghost atom cutoff = 33.3812 binsize = 16.6906, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.35 | 4.35 | 4.35 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 8 0 11.97123 0 11.97123 0 11.97123 -3.7448901 -1411.343 -1411.343 -1411.343 -1411.343 -1.0692177e-12 -3.8833368e-14 -5.5740897e-14 Loop time of 0 on 1 procs for 0 steps with 8 atoms 0.0% CPU use with 1 MPI tasks x no 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 | | 0 | | | 0.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2462 ave 2462 max 2462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5796 ave 5796 max 5796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5796 Ave neighs/atom = 724.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.468111263440241 eV/atom Lattice spacing in x,y,z = 11.8081 11.8081 11.8081 Created orthogonal box = (0 0 0) to (11.8081 11.8081 11.8081) 1 by 1 by 1 MPI processor grid Created 8 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 33.3812 ghost atom cutoff = 33.3812 binsize = 16.6906, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.35 | 4.35 | 4.35 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 8 0 11.808057 0 11.808057 0 11.808057 -3.8050945 -1373.4841 -1373.4841 -1373.4841 -1373.4841 1.760787e-12 -8.6181102e-13 -4.5477896e-13 Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms 0.0% CPU use with 1 MPI tasks x no 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2462 ave 2462 max 2462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5796 ave 5796 max 5796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5796 Ave neighs/atom = 724.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.47563681387629 eV/atom Lattice spacing in x,y,z = 11.6588 11.6588 11.6588 Created orthogonal box = (0 0 0) to (11.6588 11.6588 11.6588) 1 by 1 by 1 MPI processor grid Created 8 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 33.3812 ghost atom cutoff = 33.3812 binsize = 16.6906, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.35 | 4.35 | 4.35 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 8 0 11.658835 0 11.658835 0 11.658835 -3.8570402 -1325.0821 -1325.0821 -1325.0821 -1325.0821 -2.0790969e-12 -2.8380924e-12 -3.2860873e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 0.0% CPU use with 1 MPI tasks x no 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2462 ave 2462 max 2462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6372 ave 6372 max 6372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6372 Ave neighs/atom = 796.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.482130023559812 eV/atom Lattice spacing in x,y,z = 11.5214 11.5214 11.5214 Created orthogonal box = (0 0 0) to (11.5214 11.5214 11.5214) 1 by 1 by 1 MPI processor grid Created 8 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 33.3812 ghost atom cutoff = 33.3812 binsize = 16.6906, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.35 | 4.35 | 4.35 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 8 0 11.521366 0 11.521366 0 11.521366 -3.9018423 -1263.3733 -1263.3733 -1263.3733 -1263.3733 -1.9747561e-12 -3.7435724e-12 -4.1482519e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 0.0% CPU use with 1 MPI tasks x no 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2462 ave 2462 max 2462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6372 ave 6372 max 6372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6372 Ave neighs/atom = 796.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.487730286321215 eV/atom Lattice spacing in x,y,z = 11.3939 11.3939 11.3939 Created orthogonal box = (0 0 0) to (11.3939 11.3939 11.3939) 1 by 1 by 1 MPI processor grid Created 8 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 33.3812 ghost atom cutoff = 33.3812 binsize = 16.6906, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.35 | 4.35 | 4.35 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 8 0 11.393932 0 11.393932 0 11.393932 -3.9403908 -1195.0174 -1195.0174 -1195.0174 -1195.0174 -3.8238865e-13 -1.1630932e-12 -1.7677874e-12 Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms 0.0% CPU use with 1 MPI tasks x no 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2462 ave 2462 max 2462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6756 ave 6756 max 6756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6756 Ave neighs/atom = 844.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.492548854455406 eV/atom Lattice spacing in x,y,z = 11.2752 11.2752 11.2752 Created orthogonal box = (0 0 0) to (11.2752 11.2752 11.2752) 1 by 1 by 1 MPI processor grid Created 8 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 33.3812 ghost atom cutoff = 33.3812 binsize = 16.6906, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.35 | 4.35 | 4.35 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 8 0 11.275168 0 11.275168 0 11.275168 -3.9734189 -1114.8259 -1114.8259 -1114.8259 -1114.8259 -8.1668972e-13 2.5227901e-12 1.9846098e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 0.0% CPU use with 1 MPI tasks x no 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2462 ave 2462 max 2462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7044 ave 7044 max 7044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7044 Ave neighs/atom = 880.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.49667735926144 eV/atom Lattice spacing in x,y,z = 11.164 11.164 11.164 Created orthogonal box = (0 0 0) to (11.164 11.164 11.164) 1 by 1 by 1 MPI processor grid Created 8 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 33.3812 ghost atom cutoff = 33.3812 binsize = 16.6906, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.35 | 4.35 | 4.35 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 8 0 11.163969 0 11.163969 0 11.163969 -4.0014719 -1022.9245 -1022.9245 -1022.9245 -1022.9245 3.7237887e-13 1.1279482e-12 2.8584793e-13 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 0.0% CPU use with 1 MPI tasks x no 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2462 ave 2462 max 2462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7044 ave 7044 max 7044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7044 Ave neighs/atom = 880.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.50018398742026 eV/atom Lattice spacing in x,y,z = 11.0594 11.0594 11.0594 Created orthogonal box = (0 0 0) to (11.0594 11.0594 11.0594) 1 by 1 by 1 MPI processor grid Created 8 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 33.3812 ghost atom cutoff = 33.3812 binsize = 16.6906, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.397 | 4.397 | 4.397 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 8 0 11.059429 0 11.059429 0 11.059429 -4.0250143 -922.75332 -922.75332 -922.75332 -922.75332 2.5097176e-12 2.3810217e-12 1.5801431e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 0.0% CPU use with 1 MPI tasks x no 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3052 ave 3052 max 3052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7284 ave 7284 max 7284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7284 Ave neighs/atom = 910.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.503126784992799 eV/atom Lattice spacing in x,y,z = 10.9608 10.9608 10.9608 Created orthogonal box = (0 0 0) to (10.9608 10.9608 10.9608) 1 by 1 by 1 MPI processor grid Created 8 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 33.3812 ghost atom cutoff = 33.3812 binsize = 16.6906, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.397 | 4.397 | 4.397 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 8 0 10.960795 0 10.960795 0 10.960795 -4.0444795 -818.26775 -818.26775 -818.26775 -818.26775 -2.7342194e-12 -3.8520339e-13 -9.1243192e-13 Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms 0.0% CPU use with 1 MPI tasks x no 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3052 ave 3052 max 3052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7508 ave 7508 max 7508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7508 Ave neighs/atom = 938.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.505559938108533 eV/atom Lattice spacing in x,y,z = 10.8674 10.8674 10.8674 Created orthogonal box = (0 0 0) to (10.8674 10.8674 10.8674) 1 by 1 by 1 MPI processor grid Created 8 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 33.3812 ghost atom cutoff = 33.3812 binsize = 16.6906, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.397 | 4.397 | 4.397 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 8 0 10.867434 0 10.867434 0 10.867434 -4.0603177 -700.09657 -700.09657 -700.09657 -700.09657 -2.1232114e-12 -6.1574043e-12 -5.6241599e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 0.0% CPU use with 1 MPI tasks x no 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3052 ave 3052 max 3052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7508 ave 7508 max 7508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7508 Ave neighs/atom = 938.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.507539711121892 eV/atom Lattice spacing in x,y,z = 10.7788 10.7788 10.7788 Created orthogonal box = (0 0 0) to (10.7788 10.7788 10.7788) 1 by 1 by 1 MPI processor grid Created 8 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 33.3812 ghost atom cutoff = 33.3812 binsize = 16.6906, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.397 | 4.397 | 4.397 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 8 0 10.778813 0 10.778813 0 10.778813 -4.0727233 -573.53063 -573.53063 -573.53063 -573.53063 -5.4829576e-13 3.6315924e-12 2.5985934e-12 Loop time of 0 on 1 procs for 0 steps with 8 atoms 0.0% CPU use with 1 MPI tasks x no 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 | | 0 | | | 0.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3052 ave 3052 max 3052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8084 ave 8084 max 8084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8084 Ave neighs/atom = 1010.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.509090415818469 eV/atom Lattice spacing in x,y,z = 10.6945 10.6945 10.6945 Created orthogonal box = (0 0 0) to (10.6945 10.6945 10.6945) 1 by 1 by 1 MPI processor grid Created 8 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 33.3812 ghost atom cutoff = 33.3812 binsize = 16.6906, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.397 | 4.397 | 4.397 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 8 0 10.694472 0 10.694472 0 10.694472 -4.0820387 -444.11275 -444.11275 -444.11275 -444.11275 -3.3148954e-12 -1.0534065e-11 -1.0393985e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 0.0% CPU use with 1 MPI tasks x no 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3052 ave 3052 max 3052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8468 ave 8468 max 8468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8468 Ave neighs/atom = 1058.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.51025484258855 eV/atom Lattice spacing in x,y,z = 10.614 10.614 10.614 Created orthogonal box = (0 0 0) to (10.614 10.614 10.614) 1 by 1 by 1 MPI processor grid Created 8 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 33.3812 ghost atom cutoff = 33.3812 binsize = 16.6906, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.397 | 4.397 | 4.397 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 8 0 10.614017 0 10.614017 0 10.614017 -4.0884691 -306.00131 -306.00131 -306.00131 -306.00131 6.51317e-14 -2.5137332e-12 -3.9427718e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 0.0% CPU use with 1 MPI tasks x no 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3052 ave 3052 max 3052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8468 ave 8468 max 8468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8468 Ave neighs/atom = 1058.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.511058631773566 eV/atom Lattice spacing in x,y,z = 10.5371 10.5371 10.5371 Created orthogonal box = (0 0 0) to (10.5371 10.5371 10.5371) 1 by 1 by 1 MPI processor grid Created 8 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 33.3812 ghost atom cutoff = 33.3812 binsize = 16.6906, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.397 | 4.397 | 4.397 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 8 0 10.537106 0 10.537106 0 10.537106 -4.0922176 -156.74243 -156.74243 -156.74243 -156.74243 5.2359915e-12 8.1087752e-12 7.7628554e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 0.0% CPU use with 1 MPI tasks x no 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3052 ave 3052 max 3052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8660 ave 8660 max 8660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8660 Ave neighs/atom = 1082.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.511527200148936 eV/atom Lattice spacing in x,y,z = 10.4634 10.4634 10.4634 Created orthogonal box = (0 0 0) to (10.4634 10.4634 10.4634) 1 by 1 by 1 MPI processor grid Created 8 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 33.3812 ghost atom cutoff = 33.3812 binsize = 16.6906, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.397 | 4.397 | 4.397 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 8 0 10.46344 0 10.46344 0 10.46344 -4.09343 0.00022327701 0.00022327701 0.00022327701 0.000223277 -3.662717e-12 -7.8952605e-12 -8.1839963e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 0.0% CPU use with 1 MPI tasks x no 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3052 ave 3052 max 3052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8660 ave 8660 max 8660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8660 Ave neighs/atom = 1082.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.511678754830075 eV/atom Lattice spacing in x,y,z = 10.4133 10.4133 10.4133 Created orthogonal box = (0 0 0) to (10.4133 10.4133 10.4133) 1 by 1 by 1 MPI processor grid Created 8 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 33.3812 ghost atom cutoff = 33.3812 binsize = 16.6906, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.397 | 4.397 | 4.397 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 8 0 10.41329 0 10.41329 0 10.41329 -4.0928813 111.46069 111.46069 111.46069 111.46069 -3.9760682e-12 -6.6965545e-12 -6.8345582e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 0.0% CPU use with 1 MPI tasks x no 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3052 ave 3052 max 3052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8756 ave 8756 max 8756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8756 Ave neighs/atom = 1094.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.511610161654097 eV/atom Lattice spacing in x,y,z = 10.3605 10.3605 10.3605 Created orthogonal box = (0 0 0) to (10.3605 10.3605 10.3605) 1 by 1 by 1 MPI processor grid Created 8 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 33.3812 ghost atom cutoff = 33.3812 binsize = 16.6906, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.397 | 4.397 | 4.397 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 8 0 10.36051 0 10.36051 0 10.36051 -4.0910167 239.85258 239.85258 239.85258 239.85258 -6.5143128e-13 -2.367621e-12 -1.158823e-12 Loop time of 0 on 1 procs for 0 steps with 8 atoms 0.0% CPU use with 1 MPI tasks x no 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 | | 0 | | | 0.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3052 ave 3052 max 3052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8756 ave 8756 max 8756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8756 Ave neighs/atom = 1094.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.511377087063589 eV/atom Lattice spacing in x,y,z = 10.3048 10.3048 10.3048 Created orthogonal box = (0 0 0) to (10.3048 10.3048 10.3048) 1 by 1 by 1 MPI processor grid Created 8 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 33.3812 ghost atom cutoff = 33.3812 binsize = 16.6906, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.397 | 4.397 | 4.397 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 8 0 10.304807 0 10.304807 0 10.304807 -4.0875831 380.95816 380.95816 380.95816 380.95816 1.7943742e-12 -5.8257315e-13 1.4386298e-12 Loop time of 0 on 1 procs for 0 steps with 8 atoms 0.0% CPU use with 1 MPI tasks x no 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 | | 0 | | | 0.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3052 ave 3052 max 3052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8756 ave 8756 max 8756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8756 Ave neighs/atom = 1094.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.510947883743761 eV/atom Lattice spacing in x,y,z = 10.2458 10.2458 10.2458 Created orthogonal box = (0 0 0) to (10.2458 10.2458 10.2458) 1 by 1 by 1 MPI processor grid Created 8 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 33.3812 ghost atom cutoff = 33.3812 binsize = 16.6906, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.41 | 4.41 | 4.41 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 8 0 10.245839 0 10.245839 0 10.245839 -4.0822028 544.25849 544.25849 544.25849 544.25849 9.9381803e-14 -1.5665832e-12 -1.4484715e-13 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 0.0% CPU use with 1 MPI tasks x no 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3728 ave 3728 max 3728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9140 ave 9140 max 9140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9140 Ave neighs/atom = 1142.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.510275347792985 eV/atom Lattice spacing in x,y,z = 10.1832 10.1832 10.1832 Created orthogonal box = (0 0 0) to (10.1832 10.1832 10.1832) 1 by 1 by 1 MPI processor grid Created 8 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 33.3812 ghost atom cutoff = 33.3812 binsize = 16.6906, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.41 | 4.41 | 4.41 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 8 0 10.1832 0 10.1832 0 10.1832 -4.0744193 730.43501 730.43501 730.43501 730.43501 6.7122271e-13 -3.1523974e-12 -1.999568e-12 Loop time of 0 on 1 procs for 0 steps with 8 atoms 0.0% CPU use with 1 MPI tasks x no 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 | | 0 | | | 0.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3728 ave 3728 max 3728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9620 ave 9620 max 9620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9620 Ave neighs/atom = 1202.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.509302417780926 eV/atom Lattice spacing in x,y,z = 10.1164 10.1164 10.1164 Created orthogonal box = (0 0 0) to (10.1164 10.1164 10.1164) 1 by 1 by 1 MPI processor grid Created 8 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 33.3812 ghost atom cutoff = 33.3812 binsize = 16.6906, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.41 | 4.41 | 4.41 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 8 0 10.116402 0 10.116402 0 10.116402 -4.0637621 934.971 934.971 934.971 934.971 1.3582089e-11 4.6394663e-12 4.8311185e-12 Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms 0.0% CPU use with 1 MPI tasks x no 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3728 ave 3728 max 3728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9620 ave 9620 max 9620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9620 Ave neighs/atom = 1202.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.50797026857042 eV/atom Lattice spacing in x,y,z = 10.0449 10.0449 10.0449 Created orthogonal box = (0 0 0) to (10.0449 10.0449 10.0449) 1 by 1 by 1 MPI processor grid Created 8 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 33.3812 ghost atom cutoff = 33.3812 binsize = 16.6906, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.41 | 4.41 | 4.41 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 8 0 10.044854 0 10.044854 0 10.044854 -4.0494221 1175.729 1175.729 1175.729 1175.729 3.0247606e-12 7.8593022e-12 1.019904e-11 Loop time of 0 on 1 procs for 0 steps with 8 atoms 0.0% CPU use with 1 MPI tasks x no 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 | | 0 | | | 0.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3728 ave 3728 max 3728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9812 ave 9812 max 9812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9812 Ave neighs/atom = 1226.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.506177763684439 eV/atom Lattice spacing in x,y,z = 9.96783 9.96783 9.96783 Created orthogonal box = (0 0 0) to (9.96783 9.96783 9.96783) 1 by 1 by 1 MPI processor grid Created 8 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 33.3812 ghost atom cutoff = 33.3812 binsize = 16.6906, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.41 | 4.41 | 4.41 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 8 0 9.967826 0 9.967826 0 9.967826 -4.0303955 1464.1797 1464.1797 1464.1797 1464.1797 -7.3564687e-12 6.6032587e-12 6.8508409e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 0.0% CPU use with 1 MPI tasks x no 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3728 ave 3728 max 3728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10292 ave 10292 max 10292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10292 Ave neighs/atom = 1286.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.503799433137845 eV/atom Lattice spacing in x,y,z = 9.88441 9.88441 9.88441 Created orthogonal box = (0 0 0) to (9.88441 9.88441 9.88441) 1 by 1 by 1 MPI processor grid Created 8 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 33.3812 ghost atom cutoff = 33.3812 binsize = 16.6906, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.41 | 4.41 | 4.41 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 8 0 9.88441 0 9.88441 0 9.88441 -4.0053035 1802.7383 1802.7383 1802.7383 1802.7383 1.0140329e-11 2.8700132e-11 2.5867814e-11 Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms 0.0% CPU use with 1 MPI tasks x no 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3728 ave 3728 max 3728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10292 ave 10292 max 10292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10292 Ave neighs/atom = 1286.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.500662931343361 eV/atom Lattice spacing in x,y,z = 9.79345 9.79345 9.79345 Created orthogonal box = (0 0 0) to (9.79345 9.79345 9.79345) 1 by 1 by 1 MPI processor grid Created 8 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 33.3812 ghost atom cutoff = 33.3812 binsize = 16.6906, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.41 | 4.41 | 4.41 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 8 0 9.79345 0 9.79345 0 9.79345 -3.9722767 2211.3362 2211.3362 2211.3362 2211.3362 -2.1068751e-12 9.8577013e-12 7.7110888e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 0.0% CPU use with 1 MPI tasks x no 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3728 ave 3728 max 3728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10676 ave 10676 max 10676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10676 Ave neighs/atom = 1334.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.49653459209948 eV/atom Lattice spacing in x,y,z = 9.69345 9.69345 9.69345 Created orthogonal box = (0 0 0) to (9.69345 9.69345 9.69345) 1 by 1 by 1 MPI processor grid Created 8 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 33.3812 ghost atom cutoff = 33.3812 binsize = 16.6906, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.41 | 4.41 | 4.41 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 8 0 9.693445 0 9.693445 0 9.693445 -3.9286092 2712.3398 2712.3398 2712.3398 2712.3398 1.2159518e-11 1.614537e-11 1.2079615e-11 Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms 0.0% CPU use with 1 MPI tasks x no 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3728 ave 3728 max 3728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10868 ave 10868 max 10868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10868 Ave neighs/atom = 1358.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.491076150227231 eV/atom Lattice spacing in x,y,z = 9.58239 9.58239 9.58239 Created orthogonal box = (0 0 0) to (9.58239 9.58239 9.58239) 1 by 1 by 1 MPI processor grid Created 8 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 33.3812 ghost atom cutoff = 33.3812 binsize = 16.6906, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.41 | 4.41 | 4.41 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 8 0 9.582394 0 9.582394 0 9.582394 -3.8704832 3320.5449 3320.5449 3320.5449 3320.5449 4.5401941e-12 2.8591855e-12 2.3222155e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 0.0% CPU use with 1 MPI tasks x no 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3728 ave 3728 max 3728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10932 ave 10932 max 10932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10932 Ave neighs/atom = 1366.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.483810404831814 eV/atom Lattice spacing in x,y,z = 9.45755 9.45755 9.45755 Created orthogonal box = (0 0 0) to (9.45755 9.45755 9.45755) 1 by 1 by 1 MPI processor grid Created 8 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 33.3812 ghost atom cutoff = 33.3812 binsize = 16.6906, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.425 | 4.425 | 4.425 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 8 0 9.457551 0 9.457551 0 9.457551 -3.7919407 4112.0302 4112.0302 4112.0302 4112.0302 -4.4110589e-12 -1.5455888e-11 -1.9836781e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 0.0% CPU use with 1 MPI tasks x no 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4496 ave 4496 max 4496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11316 ave 11316 max 11316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11316 Ave neighs/atom = 1414.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.47399258236829 eV/atom Lattice spacing in x,y,z = 9.315 9.315 9.315 Created orthogonal box = (0 0 0) to (9.315 9.315 9.315) 1 by 1 by 1 MPI processor grid Created 8 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 33.3812 ghost atom cutoff = 33.3812 binsize = 16.6906, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.425 | 4.425 | 4.425 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 8 0 9.314998 0 9.314998 0 9.314998 -3.6833957 5150.1145 5150.1145 5150.1145 5150.1145 -1.1169785e-12 -3.0382246e-11 -3.0529115e-11 Loop time of 0 on 1 procs for 0 steps with 8 atoms 0.0% CPU use with 1 MPI tasks x no 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 | | 0 | | | 0.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4496 ave 4496 max 4496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12372 ave 12372 max 12372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12372 Ave neighs/atom = 1546.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.460424457683888 eV/atom Lattice spacing in x,y,z = 9.14887 9.14887 9.14887 Created orthogonal box = (0 0 0) to (9.14887 9.14887 9.14887) 1 by 1 by 1 MPI processor grid Created 8 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 33.3812 ghost atom cutoff = 33.3812 binsize = 16.6906, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.425 | 4.425 | 4.425 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 8 0 9.148866 0 9.148866 0 9.148866 -3.5286071 6576.2469 6576.2469 6576.2469 6576.2469 -2.3655046e-11 -1.727624e-11 -1.9292384e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 0.0% CPU use with 1 MPI tasks x no 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4496 ave 4496 max 4496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12852 ave 12852 max 12852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12852 Ave neighs/atom = 1606.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.441075883709793 eV/atom Lattice spacing in x,y,z = 8.94978 8.94978 8.94978 Created orthogonal box = (0 0 0) to (8.94978 8.94978 8.94978) 1 by 1 by 1 MPI processor grid Created 8 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 33.3812 ghost atom cutoff = 33.3812 binsize = 16.6906, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.425 | 4.425 | 4.425 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 8 0 8.94978 0 8.94978 0 8.94978 -3.2973453 8658.1589 8658.1589 8658.1589 8658.1589 1.3079305e-11 3.8373603e-11 4.034762e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 0.0% CPU use with 1 MPI tasks x no 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4496 ave 4496 max 4496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14004 ave 14004 max 14004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14004 Ave neighs/atom = 1750.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.412168167593353 eV/atom Lattice spacing in x,y,z = 8.70135 8.70135 8.70135 Created orthogonal box = (0 0 0) to (8.70135 8.70135 8.70135) 1 by 1 by 1 MPI processor grid Created 8 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 33.3812 ghost atom cutoff = 33.3812 binsize = 16.6906, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.441 | 4.441 | 4.441 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 8 0 8.701347 0 8.701347 0 8.701347 -2.927412 11934.207 11934.207 11934.207 11934.207 -1.622152e-12 -4.2305355e-11 -3.792711e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 0.0% CPU use with 1 MPI tasks x no 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5364 ave 5364 max 5364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15252 ave 15252 max 15252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15252 Ave neighs/atom = 1906.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.365926503530541 eV/atom Lattice spacing in x,y,z = 8.37075 8.37075 8.37075 Created orthogonal box = (0 0 0) to (8.37075 8.37075 8.37075) 1 by 1 by 1 MPI processor grid Created 8 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 33.3812 ghost atom cutoff = 33.3812 binsize = 16.6906, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 ERROR on proc 0: Neighbor list overflow, boost neigh_modify one (../npair_half_bin_newtoff.cpp:125)