LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 6.06789 6.06789 6.06789 Created orthogonal box = (0 0 0) to (6.06789 6.06789 6.06789) 1 by 1 by 1 MPI processor grid Created 4 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 2 2 2 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) = 4.268 | 4.268 | 4.268 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 6.06789 0 6.06789 0 6.06789 -5.7050153 -54878.769 -54878.769 -54878.769 -54878.769 1.1942596e-12 -7.9617308e-13 -1.5923462e-12 Loop time of 0 on 1 procs for 0 steps with 4 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162 ave 162 max 162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162 Ave neighs/atom = 40.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -1.4262538220974 eV/atom Lattice spacing in x,y,z = 5.66132 5.66132 5.66132 Created orthogonal box = (0 0 0) to (5.66132 5.66132 5.66132) 1 by 1 by 1 MPI processor grid Created 4 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 2 2 2 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) = 4.27 | 4.27 | 4.27 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 5.661319 0 5.661319 0 5.661319 -7.3274332 -69150.85 -69150.85 -69150.85 -69150.85 9.8031965e-13 9.8031965e-13 2.9409589e-12 Loop time of 0 on 1 procs for 0 steps with 4 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210 ave 210 max 210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210 Ave neighs/atom = 52.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -1.83185830469133 eV/atom Lattice spacing in x,y,z = 5.40934 5.40934 5.40934 Created orthogonal box = (0 0 0) to (5.40934 5.40934 5.40934) 1 by 1 by 1 MPI processor grid Created 4 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 2 2 2 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) = 4.27 | 4.27 | 4.27 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 5.409342 0 5.409342 0 5.409342 -8.4034489 -80748.74 -80748.74 -80748.74 -80748.74 5.6189772e-13 2.5285397e-12 3.6523352e-12 Loop time of 0 on 1 procs for 0 steps with 4 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210 ave 210 max 210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210 Ave neighs/atom = 52.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -2.10086223105476 eV/atom Lattice spacing in x,y,z = 5.22627 5.22627 5.22627 Created orthogonal box = (0 0 0) to (5.22627 5.22627 5.22627) 1 by 1 by 1 MPI processor grid Created 4 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 2 2 2 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) = 4.27 | 4.27 | 4.27 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 5.226268 0 5.226268 0 5.226268 -9.2426697 -92556.236 -92556.236 -92556.236 -92556.236 -3.4461871e-12 -6.1172255e-12 -8.9799215e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306 Ave neighs/atom = 76.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -2.3106674272939 eV/atom Lattice spacing in x,y,z = 5.08239 5.08239 5.08239 Created orthogonal box = (0 0 0) to (5.08239 5.08239 5.08239) 1 by 1 by 1 MPI processor grid Created 4 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 2 2 2 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) = 4.27 | 4.27 | 4.27 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 5.082394 0 5.082394 0 5.082394 -9.9196871 -95033.776 -95033.776 -95033.776 -95033.776 -3.3873152e-13 -4.001266e-12 4.795168e-12 Loop time of 0 on 1 procs for 0 steps with 4 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306 Ave neighs/atom = 76.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -2.4799217857614 eV/atom Lattice spacing in x,y,z = 4.96386 4.96386 4.96386 Created orthogonal box = (0 0 0) to (4.96386 4.96386 4.96386) 1 by 1 by 1 MPI processor grid Created 4 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 2 2 2 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) = 4.27 | 4.27 | 4.27 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 4.963858 0 4.963858 0 4.963858 -10.445228 -92414.672 -92414.672 -92414.672 -92414.672 -1.9997018e-12 1.0452987e-12 -4.5902246e-12 Loop time of 0 on 1 procs for 0 steps with 4 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306 Ave neighs/atom = 76.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -2.61130697556695 eV/atom Lattice spacing in x,y,z = 4.86306 4.86306 4.86306 Created orthogonal box = (0 0 0) to (4.86306 4.86306 4.86306) 1 by 1 by 1 MPI processor grid Created 4 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 2 2 2 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) = 4.27 | 4.27 | 4.27 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 4.863057 0 4.863057 0 4.863057 -10.861933 -90715.875 -90715.875 -90715.875 -90715.875 3.0933033e-12 6.5732695e-12 6.7666009e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 338 ave 338 max 338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 338 Ave neighs/atom = 84.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -2.7154832077373 eV/atom Lattice spacing in x,y,z = 4.77537 4.77537 4.77537 Created orthogonal box = (0 0 0) to (4.77537 4.77537 4.77537) 1 by 1 by 1 MPI processor grid Created 4 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 2 2 2 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) = 4.27 | 4.27 | 4.27 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 4.775369 0 4.775369 0 4.775369 -11.206723 -90154.643 -90154.643 -90154.643 -90154.643 -2.4501408e-12 -5.2575938e-12 -1.9907394e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 338 ave 338 max 338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 338 Ave neighs/atom = 84.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -2.8016807011007 eV/atom Lattice spacing in x,y,z = 4.69777 4.69777 4.69777 Created orthogonal box = (0 0 0) to (4.69777 4.69777 4.69777) 1 by 1 by 1 MPI processor grid Created 4 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 2 2 2 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) = 4.27 | 4.27 | 4.27 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 4.697772 0 4.697772 0 4.697772 -11.501109 -90906.305 -90906.305 -90906.305 -90906.305 -3.9675876e-12 3.9139715e-12 8.2300635e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 338 ave 338 max 338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 338 Ave neighs/atom = 84.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -2.87527724263283 eV/atom Lattice spacing in x,y,z = 4.62818 4.62818 4.62818 Created orthogonal box = (0 0 0) to (4.62818 4.62818 4.62818) 1 by 1 by 1 MPI processor grid Created 4 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 2 2 2 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) = 4.27 | 4.27 | 4.27 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 4.628181 0 4.628181 0 4.628181 -11.763017 -94536.084 -94536.084 -94536.084 -94536.084 6.7285402e-12 2.8596296e-12 8.1303194e-13 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 338 ave 338 max 338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 338 Ave neighs/atom = 84.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -2.94075426041825 eV/atom Lattice spacing in x,y,z = 4.5651 4.5651 4.5651 Created orthogonal box = (0 0 0) to (4.5651 4.5651 4.5651) 1 by 1 by 1 MPI processor grid Created 4 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 2 2 2 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) = 4.27 | 4.27 | 4.27 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 4.565097 0 4.565097 0 4.565097 -12.006338 -101100.66 -101100.66 -101100.66 -101100.66 -2.1034059e-12 -2.921397e-14 -1.6067684e-13 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 338 ave 338 max 338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 338 Ave neighs/atom = 84.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.00158455258323 eV/atom Lattice spacing in x,y,z = 4.50741 4.50741 4.50741 Created orthogonal box = (0 0 0) to (4.50741 4.50741 4.50741) 1 by 1 by 1 MPI processor grid Created 4 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 2 2 2 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) = 4.27 | 4.27 | 4.27 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 4.507407 0 4.507407 0 4.507407 -12.240694 -110234.18 -110234.18 -110234.18 -110234.18 -5.9182717e-12 6.1458975e-12 -4.0213898e-13 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 530 ave 530 max 530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530 Ave neighs/atom = 132.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.06017354194132 eV/atom Lattice spacing in x,y,z = 4.45426 4.45426 4.45426 Created orthogonal box = (0 0 0) to (4.45426 4.45426 4.45426) 1 by 1 by 1 MPI processor grid Created 4 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 2 2 2 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) = 4.27 | 4.27 | 4.27 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 4.45426 0 4.45426 0 4.45426 -12.469789 -118669.68 -118669.68 -118669.68 -118669.68 -6.0068569e-12 -1.3601914e-12 -5.259931e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 530 ave 530 max 530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530 Ave neighs/atom = 132.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.11744726631485 eV/atom Lattice spacing in x,y,z = 4.40499 4.40499 4.40499 Created orthogonal box = (0 0 0) to (4.40499 4.40499 4.40499) 1 by 1 by 1 MPI processor grid Created 4 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 2 2 2 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) = 4.27 | 4.27 | 4.27 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 4.404994 0 4.404994 0 4.404994 -12.688821 -122499.11 -122499.11 -122499.11 -122499.11 4.6586964e-12 -2.2706342e-12 9.2829075e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 530 ave 530 max 530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530 Ave neighs/atom = 132.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.17220518494613 eV/atom Lattice spacing in x,y,z = 4.35908 4.35908 4.35908 Created orthogonal box = (0 0 0) to (4.35908 4.35908 4.35908) 1 by 1 by 1 MPI processor grid Created 4 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 2 2 2 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) = 4.27 | 4.27 | 4.27 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 4.359079 0 4.359079 0 4.359079 -12.890454 -120841.46 -120841.46 -120841.46 -120841.46 1.6441918e-12 1.7708617e-11 1.6869743e-11 Loop time of 0 on 1 procs for 0 steps with 4 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 530 ave 530 max 530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530 Ave neighs/atom = 132.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.2226133942411 eV/atom Lattice spacing in x,y,z = 4.31609 4.31609 4.31609 Created orthogonal box = (0 0 0) to (4.31609 4.31609 4.31609) 1 by 1 by 1 MPI processor grid Created 4 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 2 2 2 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) = 4.27 | 4.27 | 4.27 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 4.316089 0 4.316089 0 4.316089 -13.069093 -114201.51 -114201.51 -114201.51 -114201.51 2.6271389e-12 2.1431922e-12 -1.175299e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 530 ave 530 max 530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530 Ave neighs/atom = 132.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.26727337349717 eV/atom Lattice spacing in x,y,z = 4.27567 4.27567 4.27567 Created orthogonal box = (0 0 0) to (4.27567 4.27567 4.27567) 1 by 1 by 1 MPI processor grid Created 4 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 2 2 2 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) = 4.27 | 4.27 | 4.27 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 4.275673 0 4.275673 0 4.275673 -13.22169 -103618.34 -103618.34 -103618.34 -103618.34 -3.0223593e-12 6.9514263e-12 3.6712776e-12 Loop time of 0 on 1 procs for 0 steps with 4 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 530 ave 530 max 530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530 Ave neighs/atom = 132.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.30542243182142 eV/atom Lattice spacing in x,y,z = 4.23754 4.23754 4.23754 Created orthogonal box = (0 0 0) to (4.23754 4.23754 4.23754) 1 by 1 by 1 MPI processor grid Created 4 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, 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) = 4.301 | 4.301 | 4.301 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 4.23754 0 4.23754 0 4.23754 -13.347438 -90251.212 -90251.212 -90251.212 -90251.212 5.1136055e-13 4.5657192e-12 3.5977867e-12 Loop time of 0 on 1 procs for 0 steps with 4 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 554 ave 554 max 554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554 Ave neighs/atom = 138.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.33685940279732 eV/atom Lattice spacing in x,y,z = 4.20145 4.20145 4.20145 Created orthogonal box = (0 0 0) to (4.20145 4.20145 4.20145) 1 by 1 by 1 MPI processor grid Created 4 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, 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) = 4.301 | 4.301 | 4.301 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 4.201446 0 4.201446 0 4.201446 -13.447251 -75308.437 -75308.437 -75308.437 -75308.437 -3.7475226e-13 2.2110383e-12 4.7780913e-12 Loop time of 0 on 1 procs for 0 steps with 4 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 554 ave 554 max 554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554 Ave neighs/atom = 138.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.36181270574368 eV/atom Lattice spacing in x,y,z = 4.16718 4.16718 4.16718 Created orthogonal box = (0 0 0) to (4.16718 4.16718 4.16718) 1 by 1 by 1 MPI processor grid Created 4 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, 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) = 4.301 | 4.301 | 4.301 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 4.167185 0 4.167185 0 4.167185 -13.523211 -59759.555 -59759.555 -59759.555 -59759.555 -9.9858633e-13 -1.152215e-12 1.152215e-12 Loop time of 0 on 1 procs for 0 steps with 4 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 554 ave 554 max 554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554 Ave neighs/atom = 138.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.3808028032739 eV/atom Lattice spacing in x,y,z = 4.13458 4.13458 4.13458 Created orthogonal box = (0 0 0) to (4.13458 4.13458 4.13458) 1 by 1 by 1 MPI processor grid Created 4 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, 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) = 4.301 | 4.301 | 4.301 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 4.134578 0 4.134578 0 4.134578 -13.578059 -44423.694 -44423.694 -44423.694 -44423.694 -1.4942754e-12 -6.6849162e-13 4.325534e-13 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 554 ave 554 max 554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554 Ave neighs/atom = 138.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.39451483013108 eV/atom Lattice spacing in x,y,z = 4.10347 4.10347 4.10347 Created orthogonal box = (0 0 0) to (4.10347 4.10347 4.10347) 1 by 1 by 1 MPI processor grid Created 4 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, 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) = 4.301 | 4.301 | 4.301 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 4.103474 0 4.103474 0 4.103474 -13.614712 -29724.559 -29724.559 -29724.559 -29724.559 5.2686504e-13 2.3048486e-12 7.9646717e-13 Loop time of 0 on 1 procs for 0 steps with 4 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 554 ave 554 max 554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554 Ave neighs/atom = 138.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.40367794272215 eV/atom Lattice spacing in x,y,z = 4.07374 4.07374 4.07374 Created orthogonal box = (0 0 0) to (4.07374 4.07374 4.07374) 1 by 1 by 1 MPI processor grid Created 4 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, 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) = 4.301 | 4.301 | 4.301 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 4.07374 0 4.07374 0 4.07374 -13.635749 -15282.691 -15282.691 -15282.691 -15282.691 -3.7064362e-13 2.8495236e-12 3.5278592e-12 Loop time of 0 on 1 procs for 0 steps with 4 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 554 ave 554 max 554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554 Ave neighs/atom = 138.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.4089371635841 eV/atom Lattice spacing in x,y,z = 4.04526 4.04526 4.04526 Created orthogonal box = (0 0 0) to (4.04526 4.04526 4.04526) 1 by 1 by 1 MPI processor grid Created 4 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, 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) = 4.301 | 4.301 | 4.301 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 4.04526 0 4.04526 0 4.04526 -13.642628 -0.11440044 -0.11440044 -0.11440044 -0.11440044 1.7817677e-12 -5.143247e-13 -1.0496422e-14 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 554 ave 554 max 554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554 Ave neighs/atom = 138.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.41065695371852 eV/atom Lattice spacing in x,y,z = 4.02587 4.02587 4.02587 Created orthogonal box = (0 0 0) to (4.02587 4.02587 4.02587) 1 by 1 by 1 MPI processor grid Created 4 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, 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) = 4.301 | 4.301 | 4.301 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 4.025871 0 4.025871 0 4.025871 -13.639202 11836.424 11836.424 11836.424 11836.424 2.0765179e-12 -2.4279286e-12 -1.5760238e-12 Loop time of 0 on 1 procs for 0 steps with 4 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 554 ave 554 max 554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554 Ave neighs/atom = 138.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.4098004640618 eV/atom Lattice spacing in x,y,z = 4.00547 4.00547 4.00547 Created orthogonal box = (0 0 0) to (4.00547 4.00547 4.00547) 1 by 1 by 1 MPI processor grid Created 4 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, 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) = 4.301 | 4.301 | 4.301 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 4.005466 0 4.005466 0 4.005466 -13.627654 26001.198 26001.198 26001.198 26001.198 -1.6651072e-12 2.5084732e-12 1.7299815e-12 Loop time of 0 on 1 procs for 0 steps with 4 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 698 ave 698 max 698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698 Ave neighs/atom = 174.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.40691351690905 eV/atom Lattice spacing in x,y,z = 3.98393 3.98393 3.98393 Created orthogonal box = (0 0 0) to (3.98393 3.98393 3.98393) 1 by 1 by 1 MPI processor grid Created 4 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, 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) = 4.301 | 4.301 | 4.301 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 3.983931 0 3.983931 0 3.983931 -13.605478 43415.481 43415.481 43415.481 43415.481 -1.538414e-12 2.9889187e-12 2.8131e-12 Loop time of 0 on 1 procs for 0 steps with 4 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 698 ave 698 max 698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698 Ave neighs/atom = 174.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.40136956832515 eV/atom Lattice spacing in x,y,z = 3.96113 3.96113 3.96113 Created orthogonal box = (0 0 0) to (3.96113 3.96113 3.96113) 1 by 1 by 1 MPI processor grid Created 4 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, 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) = 4.301 | 4.301 | 4.301 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 3.961134 0 3.961134 0 3.961134 -13.569115 65221.797 65221.797 65221.797 65221.797 -3.8904628e-12 -1.6098467e-12 -3.0408215e-12 Loop time of 0 on 1 procs for 0 steps with 4 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 698 ave 698 max 698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698 Ave neighs/atom = 174.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.39227866266 eV/atom Lattice spacing in x,y,z = 3.93692 3.93692 3.93692 Created orthogonal box = (0 0 0) to (3.93692 3.93692 3.93692) 1 by 1 by 1 MPI processor grid Created 4 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, 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) = 4.301 | 4.301 | 4.301 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 3.936917 0 3.936917 0 3.936917 -13.513524 92879.956 92879.956 92879.956 92879.956 3.1883785e-13 -2.0041237e-12 -1.0385004e-11 Loop time of 0 on 1 procs for 0 steps with 4 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 698 ave 698 max 698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698 Ave neighs/atom = 174.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.3783808916618 eV/atom Lattice spacing in x,y,z = 3.91109 3.91109 3.91109 Created orthogonal box = (0 0 0) to (3.91109 3.91109 3.91109) 1 by 1 by 1 MPI processor grid Created 4 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, 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) = 4.301 | 4.301 | 4.301 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 3.911092 0 3.911092 0 3.911092 -13.431693 127951.58 127951.58 127951.58 127951.58 -6.4109974e-12 3.7165203e-12 1.8582601e-12 Loop time of 0 on 1 procs for 0 steps with 4 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 698 ave 698 max 698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698 Ave neighs/atom = 174.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.35792327611528 eV/atom Lattice spacing in x,y,z = 3.88343 3.88343 3.88343 Created orthogonal box = (0 0 0) to (3.88343 3.88343 3.88343) 1 by 1 by 1 MPI processor grid Created 4 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, 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) = 4.301 | 4.301 | 4.301 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 3.883431 0 3.883431 0 3.883431 -13.314621 170184.98 170184.98 170184.98 170184.98 5.457474e-12 5.8845806e-12 3.4168533e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 698 ave 698 max 698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698 Ave neighs/atom = 174.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.32865523349578 eV/atom Lattice spacing in x,y,z = 3.85365 3.85365 3.85365 Created orthogonal box = (0 0 0) to (3.85365 3.85365 3.85365) 1 by 1 by 1 MPI processor grid Created 4 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, 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) = 4.301 | 4.301 | 4.301 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 3.853652 0 3.853652 0 3.853652 -13.153787 214509.38 214509.38 214509.38 214509.38 -1.1946983e-11 3.1081581e-12 1.1655593e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 698 ave 698 max 698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698 Ave neighs/atom = 174.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.28844670200778 eV/atom Lattice spacing in x,y,z = 3.8214 3.8214 3.8214 Created orthogonal box = (0 0 0) to (3.8214 3.8214 3.8214) 1 by 1 by 1 MPI processor grid Created 4 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, 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) = 4.301 | 4.301 | 4.301 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 3.821402 0 3.821402 0 3.821402 -12.945742 250248.03 250248.03 250248.03 250248.03 5.1797139e-12 2.3906372e-12 -5.1797139e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 698 ave 698 max 698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698 Ave neighs/atom = 174.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.23643550113828 eV/atom Lattice spacing in x,y,z = 3.78624 3.78624 3.78624 Created orthogonal box = (0 0 0) to (3.78624 3.78624 3.78624) 1 by 1 by 1 MPI processor grid Created 4 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, 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) = 4.301 | 4.301 | 4.301 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 3.786237 0 3.786237 0 3.786237 -12.699972 259414.75 259414.75 259414.75 259414.75 -2.0482229e-12 -1.075317e-11 -7.4760136e-12 Loop time of 0 on 1 procs for 0 steps with 4 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794 ave 794 max 794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794 Ave neighs/atom = 198.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.1749930997041 eV/atom Lattice spacing in x,y,z = 3.74757 3.74757 3.74757 Created orthogonal box = (0 0 0) to (3.74757 3.74757 3.74757) 1 by 1 by 1 MPI processor grid Created 4 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, 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) = 4.301 | 4.301 | 4.301 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 3.747574 0 3.747574 0 3.747574 -12.446075 230463.78 230463.78 230463.78 230463.78 -4.8582268e-12 0 -6.3368176e-12 Loop time of 1.19209e-06 on 1 procs for 0 steps with 4 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794 ave 794 max 794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794 Ave neighs/atom = 198.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.11151864012605 eV/atom Lattice spacing in x,y,z = 3.70464 3.70464 3.70464 Created orthogonal box = (0 0 0) to (3.70464 3.70464 3.70464) 1 by 1 by 1 MPI processor grid Created 4 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, 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) = 4.301 | 4.301 | 4.301 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 3.704641 0 3.704641 0 3.704641 -12.188898 269149.31 269149.31 269149.31 269149.31 -1.1151477e-11 2.6676082e-11 2.4926831e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794 ave 794 max 794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794 Ave neighs/atom = 198.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.04722459632445 eV/atom Lattice spacing in x,y,z = 3.65638 3.65638 3.65638 Created orthogonal box = (0 0 0) to (3.65638 3.65638 3.65638) 1 by 1 by 1 MPI processor grid Created 4 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, 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) = 4.301 | 4.301 | 4.301 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 3.656375 0 3.656375 0 3.656375 -11.468144 1226554.8 1226554.8 1226554.8 1226554.8 -5.0148391e-11 -4.4348917e-11 -6.1633624e-11 Loop time of 0 on 1 procs for 0 steps with 4 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794 ave 794 max 794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794 Ave neighs/atom = 198.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -2.8670360261889 eV/atom Lattice spacing in x,y,z = 3.60126 3.60126 3.60126 Created orthogonal box = (0 0 0) to (3.60126 3.60126 3.60126) 1 by 1 by 1 MPI processor grid Created 4 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, 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) = 4.301 | 4.301 | 4.301 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 3.601263 0 3.601263 0 3.601263 -6.4019565 8122968.8 8122968.8 8122968.8 8122968.8 -1.6448039e-10 3.6276139e-10 1.0340128e-09 Loop time of 0 on 1 procs for 0 steps with 4 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 890 ave 890 max 890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890 Ave neighs/atom = 222.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -1.60048912380501 eV/atom Lattice spacing in x,y,z = 3.53704 3.53704 3.53704 Created orthogonal box = (0 0 0) to (3.53704 3.53704 3.53704) 1 by 1 by 1 MPI processor grid Created 4 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, 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) = 4.301 | 4.301 | 4.301 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 3.537036 0 3.537036 0 3.537036 29.741625 50165977 50165977 50165977 50165977 -8.4415353e-10 3.1997439e-09 -2.7495286e-09 Loop time of 0 on 1 procs for 0 steps with 4 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 890 ave 890 max 890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890 Ave neighs/atom = 222.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 7.43540636525502 eV/atom Lattice spacing in x,y,z = 3.46007 3.46007 3.46007 Created orthogonal box = (0 0 0) to (3.46007 3.46007 3.46007) 1 by 1 by 1 MPI processor grid Created 4 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, 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) = 4.301 | 4.301 | 4.301 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 3.460067 0 3.460067 0 3.460067 288.96164 3.1697629e+08 3.1697629e+08 3.1697629e+08 3.1697629e+08 7.1667712e-09 2.30306e-08 1.0686255e-08 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 986 ave 986 max 986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 986 Ave neighs/atom = 246.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 72.2404106412367 eV/atom Lattice spacing in x,y,z = 3.36402 3.36402 3.36402 Created orthogonal box = (0 0 0) to (3.36402 3.36402 3.36402) 1 by 1 by 1 MPI processor grid Created 4 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, 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) = 4.313 | 4.313 | 4.313 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 3.364021 0 3.364021 0 3.364021 2441.0537 2.3589848e+09 2.3589848e+09 2.3589848e+09 2.3589848e+09 8.4728423e-08 1.6417932e-07 -6.5344772e-08 Loop time of 0 on 1 procs for 0 steps with 4 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 986 ave 986 max 986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 986 Ave neighs/atom = 246.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 610.263420371163 eV/atom Lattice spacing in x,y,z = 3.23621 3.23621 3.23621 Created orthogonal box = (0 0 0) to (3.23621 3.23621 3.23621) 1 by 1 by 1 MPI processor grid Created 4 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, 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) = 4.313 | 4.313 | 4.313 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 3.23621 0 3.23621 0 3.23621 27953.122 2.5586494e+10 2.5586494e+10 2.5586494e+10 2.5586494e+10 -9.2695834e-07 -3.4848058e-07 2.0037213e-06 Loop time of 0 on 1 procs for 0 steps with 4 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1274 ave 1274 max 1274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274 Ave neighs/atom = 318.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 6988.28055115042 eV/atom Total wall time: 0:00:00