LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.74082 4.74082 4.74082 Created orthogonal box = (0 0 0) to (4.74082 4.74082 4.74082) 1 by 1 by 1 MPI processor grid Created 1 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 = 13.8311 ghost atom cutoff = 13.8311 binsize = 6.91555, 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) = 4.048 | 4.048 | 4.048 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 1 0 4.74082 0 4.74082 0 4.74082 -0.65143065 -19500.008 -19500.008 -19500.008 -19500.008 0 0 -4.8908178e-14 Loop time of 0 on 1 procs for 0 steps with 1 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: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92 ave 92 max 92 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92 Ave neighs/atom = 92 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.651430654585894 eV/atom Lattice spacing in x,y,z = 4.42317 4.42317 4.42317 Created orthogonal box = (0 0 0) to (4.42317 4.42317 4.42317) 1 by 1 by 1 MPI processor grid Created 1 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 = 13.8311 ghost atom cutoff = 13.8311 binsize = 6.91555, 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) = 4.084 | 4.084 | 4.084 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 1 0 4.423168 0 4.423168 0 4.423168 -0.97759623 -34559.407 -34559.407 -34559.407 -34559.407 0 0 -8.0293487e-15 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1 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: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122 ave 122 max 122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122 Ave neighs/atom = 122 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.977596231690214 eV/atom Lattice spacing in x,y,z = 4.2263 4.2263 4.2263 Created orthogonal box = (0 0 0) to (4.2263 4.2263 4.2263) 1 by 1 by 1 MPI processor grid Created 1 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 = 13.8311 ghost atom cutoff = 13.8311 binsize = 6.91555, 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) = 4.084 | 4.084 | 4.084 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 1 0 4.2263 0 4.2263 0 4.2263 -1.2635689 -49502.022 -49502.022 -49502.022 -49502.022 0 0 1.1045386e-13 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1 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: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146 ave 146 max 146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146 Ave neighs/atom = 146 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -1.2635688624064 eV/atom Lattice spacing in x,y,z = 4.08326 4.08326 4.08326 Created orthogonal box = (0 0 0) to (4.08326 4.08326 4.08326) 1 by 1 by 1 MPI processor grid Created 1 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 = 13.8311 ghost atom cutoff = 13.8311 binsize = 6.91555, 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) = 4.084 | 4.084 | 4.084 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 1 0 4.083265 0 4.083265 0 4.083265 -1.5251947 -64367.568 -64367.568 -64367.568 -64367.568 0 0 1.0206055e-13 Loop time of 0 on 1 procs for 0 steps with 1 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: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170 ave 170 max 170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170 Ave neighs/atom = 170 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -1.52519471505247 eV/atom Lattice spacing in x,y,z = 3.97086 3.97086 3.97086 Created orthogonal box = (0 0 0) to (3.97086 3.97086 3.97086) 1 by 1 by 1 MPI processor grid Created 1 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 = 13.8311 ghost atom cutoff = 13.8311 binsize = 6.91555, 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) = 4.084 | 4.084 | 4.084 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 1 0 3.970856 0 3.970856 0 3.970856 -1.7682101 -78543.566 -78543.566 -78543.566 -78543.566 0 0 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1 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: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 178 ave 178 max 178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178 Ave neighs/atom = 178 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -1.76821013717625 eV/atom Lattice spacing in x,y,z = 3.87825 3.87825 3.87825 Created orthogonal box = (0 0 0) to (3.87825 3.87825 3.87825) 1 by 1 by 1 MPI processor grid Created 1 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 = 13.8311 ghost atom cutoff = 13.8311 binsize = 6.91555, 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) = 4.084 | 4.084 | 4.084 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 1 0 3.878245 0 3.878245 0 3.878245 -1.9966217 -92651.494 -92651.494 -92651.494 -92651.494 0 0 -1.1911732e-14 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1 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: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 178 ave 178 max 178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178 Ave neighs/atom = 178 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -1.99662171688166 eV/atom Lattice spacing in x,y,z = 3.79949 3.79949 3.79949 Created orthogonal box = (0 0 0) to (3.79949 3.79949 3.79949) 1 by 1 by 1 MPI processor grid Created 1 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 = 13.8311 ghost atom cutoff = 13.8311 binsize = 6.91555, 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) = 4.084 | 4.084 | 4.084 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 1 0 3.79949 0 3.79949 0 3.79949 -2.2114839 -105314.54 -105314.54 -105314.54 -105314.54 0 0 -5.1938399e-13 Loop time of 0 on 1 procs for 0 steps with 1 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: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202 Ave neighs/atom = 202 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -2.21148390544756 eV/atom Lattice spacing in x,y,z = 3.73098 3.73098 3.73098 Created orthogonal box = (0 0 0) to (3.73098 3.73098 3.73098) 1 by 1 by 1 MPI processor grid Created 1 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 = 13.8311 ghost atom cutoff = 13.8311 binsize = 6.91555, 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) = 4.084 | 4.084 | 4.084 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 1 0 3.73098 0 3.73098 0 3.73098 -2.4135608 -117408.25 -117408.25 -117408.25 -117408.25 0 0 3.6122319e-13 Loop time of 0 on 1 procs for 0 steps with 1 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: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202 Ave neighs/atom = 202 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -2.41356084237735 eV/atom Lattice spacing in x,y,z = 3.67035 3.67035 3.67035 Created orthogonal box = (0 0 0) to (3.67035 3.67035 3.67035) 1 by 1 by 1 MPI processor grid Created 1 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 = 13.8311 ghost atom cutoff = 13.8311 binsize = 6.91555, 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) = 4.084 | 4.084 | 4.084 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 1 0 3.670353 0 3.670353 0 3.670353 -2.6041123 -127743.46 -127743.46 -127743.46 -127743.46 0 0 3.3726274e-13 Loop time of 0 on 1 procs for 0 steps with 1 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: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 250 ave 250 max 250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250 Ave neighs/atom = 250 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -2.60411233490386 eV/atom Lattice spacing in x,y,z = 3.61598 3.61598 3.61598 Created orthogonal box = (0 0 0) to (3.61598 3.61598 3.61598) 1 by 1 by 1 MPI processor grid Created 1 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 = 13.8311 ghost atom cutoff = 13.8311 binsize = 6.91555, 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) = 4.084 | 4.084 | 4.084 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 1 0 3.615982 0 3.615982 0 3.615982 -2.7827512 -136588.39 -136588.39 -136588.39 -136588.39 0 0 2.9392183e-13 Loop time of 0 on 1 procs for 0 steps with 1 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: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 250 ave 250 max 250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250 Ave neighs/atom = 250 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -2.78275120666502 eV/atom Lattice spacing in x,y,z = 3.5667 3.5667 3.5667 Created orthogonal box = (0 0 0) to (3.5667 3.5667 3.5667) 1 by 1 by 1 MPI processor grid Created 1 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 = 13.8311 ghost atom cutoff = 13.8311 binsize = 6.91555, 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) = 4.084 | 4.084 | 4.084 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 1 0 3.566695 0 3.566695 0 3.566695 -2.9496963 -144362.67 -144362.67 -144362.67 -144362.67 0 0 3.4456029e-13 Loop time of 0 on 1 procs for 0 steps with 1 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: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 250 ave 250 max 250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250 Ave neighs/atom = 250 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -2.94969629196245 eV/atom Lattice spacing in x,y,z = 3.52162 3.52162 3.52162 Created orthogonal box = (0 0 0) to (3.52162 3.52162 3.52162) 1 by 1 by 1 MPI processor grid Created 1 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 = 13.8311 ghost atom cutoff = 13.8311 binsize = 6.91555, 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) = 4.084 | 4.084 | 4.084 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 1 0 3.521622 0 3.521622 0 3.521622 -3.1057053 -149729.55 -149729.55 -149729.55 -149729.55 0 0 1.4238867e-12 Loop time of 0 on 1 procs for 0 steps with 1 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: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 250 ave 250 max 250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250 Ave neighs/atom = 250 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.10570525688471 eV/atom Lattice spacing in x,y,z = 3.4801 3.4801 3.4801 Created orthogonal box = (0 0 0) to (3.4801 3.4801 3.4801) 1 by 1 by 1 MPI processor grid Created 1 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 = 13.8311 ghost atom cutoff = 13.8311 binsize = 6.91555, 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) = 4.084 | 4.084 | 4.084 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 1 0 3.480099 0 3.480099 0 3.480099 -3.2501047 -153036.49 -153036.49 -153036.49 -153036.49 0 0 -1.8958487e-13 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1 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: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 250 ave 250 max 250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250 Ave neighs/atom = 250 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.25010469773674 eV/atom Lattice spacing in x,y,z = 3.44161 3.44161 3.44161 Created orthogonal box = (0 0 0) to (3.44161 3.44161 3.44161) 1 by 1 by 1 MPI processor grid Created 1 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 = 13.8311 ghost atom cutoff = 13.8311 binsize = 6.91555, 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) = 4.128 | 4.128 | 4.128 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 1 0 3.441607 0 3.441607 0 3.441607 -3.3828349 -154090.57 -154090.57 -154090.57 -154090.57 0 0 1.7897241e-13 Loop time of 0 on 1 procs for 0 steps with 1 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: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 999 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256 ave 256 max 256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256 Ave neighs/atom = 256 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.38283493432708 eV/atom Lattice spacing in x,y,z = 3.40573 3.40573 3.40573 Created orthogonal box = (0 0 0) to (3.40573 3.40573 3.40573) 1 by 1 by 1 MPI processor grid Created 1 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 = 13.8311 ghost atom cutoff = 13.8311 binsize = 6.91555, 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) = 4.128 | 4.128 | 4.128 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 1 0 3.405734 0 3.405734 0 3.405734 -3.5038333 -152934.41 -152934.41 -152934.41 -152934.41 0 0 -7.0357182e-13 Loop time of 0 on 1 procs for 0 steps with 1 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: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 999 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256 ave 256 max 256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256 Ave neighs/atom = 256 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.50383333865223 eV/atom Lattice spacing in x,y,z = 3.37215 3.37215 3.37215 Created orthogonal box = (0 0 0) to (3.37215 3.37215 3.37215) 1 by 1 by 1 MPI processor grid Created 1 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 = 13.8311 ghost atom cutoff = 13.8311 binsize = 6.91555, 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) = 4.128 | 4.128 | 4.128 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 1 0 3.372146 0 3.372146 0 3.372146 -3.613035 -148918.79 -148918.79 -148918.79 -148918.79 0 0 -6.1608471e-13 Loop time of 0 on 1 procs for 0 steps with 1 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: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 999 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256 ave 256 max 256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256 Ave neighs/atom = 256 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.61303503203411 eV/atom Lattice spacing in x,y,z = 3.34057 3.34057 3.34057 Created orthogonal box = (0 0 0) to (3.34057 3.34057 3.34057) 1 by 1 by 1 MPI processor grid Created 1 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 = 13.8311 ghost atom cutoff = 13.8311 binsize = 6.91555, 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) = 4.128 | 4.128 | 4.128 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 1 0 3.340569 0 3.340569 0 3.340569 -3.7101349 -142060.52 -142060.52 -142060.52 -142060.52 0 0 4.6597143e-14 Loop time of 0 on 1 procs for 0 steps with 1 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: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 999 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304 Ave neighs/atom = 304 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.71013492335897 eV/atom Lattice spacing in x,y,z = 3.31078 3.31078 3.31078 Created orthogonal box = (0 0 0) to (3.31078 3.31078 3.31078) 1 by 1 by 1 MPI processor grid Created 1 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 = 13.8311 ghost atom cutoff = 13.8311 binsize = 6.91555, 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) = 4.128 | 4.128 | 4.128 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 1 0 3.310776 0 3.310776 0 3.310776 -3.7949313 -132157.95 -132157.95 -132157.95 -132157.95 0 0 6.7013033e-14 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1 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: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 999 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304 Ave neighs/atom = 304 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.7949312755591 eV/atom Lattice spacing in x,y,z = 3.28258 3.28258 3.28258 Created orthogonal box = (0 0 0) to (3.28258 3.28258 3.28258) 1 by 1 by 1 MPI processor grid Created 1 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 = 13.8311 ghost atom cutoff = 13.8311 binsize = 6.91555, 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) = 4.128 | 4.128 | 4.128 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 1 0 3.282576 0 3.282576 0 3.282576 -3.8672041 -119006.57 -119006.57 -119006.57 -119006.57 0 0 7.9559359e-13 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1 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: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 999 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304 Ave neighs/atom = 304 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.8672040885639 eV/atom Lattice spacing in x,y,z = 3.25581 3.25581 3.25581 Created orthogonal box = (0 0 0) to (3.25581 3.25581 3.25581) 1 by 1 by 1 MPI processor grid Created 1 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 = 13.8311 ghost atom cutoff = 13.8311 binsize = 6.91555, 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) = 4.128 | 4.128 | 4.128 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 1 0 3.255808 0 3.255808 0 3.255808 -3.9271291 -103239.08 -103239.08 -103239.08 -103239.08 0 0 -1.3891635e-12 Loop time of 0 on 1 procs for 0 steps with 1 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: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 999 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340 ave 340 max 340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340 Ave neighs/atom = 340 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.92712913616337 eV/atom Lattice spacing in x,y,z = 3.23033 3.23033 3.23033 Created orthogonal box = (0 0 0) to (3.23033 3.23033 3.23033) 1 by 1 by 1 MPI processor grid Created 1 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 = 13.8311 ghost atom cutoff = 13.8311 binsize = 6.91555, 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) = 4.128 | 4.128 | 4.128 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 1 0 3.230332 0 3.230332 0 3.230332 -3.9740668 -83025.917 -83025.917 -83025.917 -83025.917 0 0 -1.4222903e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1 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: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 999 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340 ave 340 max 340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340 Ave neighs/atom = 340 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.97406684024691 eV/atom Lattice spacing in x,y,z = 3.20603 3.20603 3.20603 Created orthogonal box = (0 0 0) to (3.20603 3.20603 3.20603) 1 by 1 by 1 MPI processor grid Created 1 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 = 13.8311 ghost atom cutoff = 13.8311 binsize = 6.91555, 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) = 4.128 | 4.128 | 4.128 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 1 0 3.206031 0 3.206031 0 3.206031 -4.0077313 -58935.087 -58935.087 -58935.087 -58935.087 0 0 4.4278894e-13 Loop time of 0 on 1 procs for 0 steps with 1 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: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 999 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340 ave 340 max 340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340 Ave neighs/atom = 340 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -4.00773132604709 eV/atom Lattice spacing in x,y,z = 3.1828 3.1828 3.1828 Created orthogonal box = (0 0 0) to (3.1828 3.1828 3.1828) 1 by 1 by 1 MPI processor grid Created 1 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 = 13.8311 ghost atom cutoff = 13.8311 binsize = 6.91555, 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) = 4.128 | 4.128 | 4.128 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 1 0 3.1828 0 3.1828 0 3.1828 -4.0278521 -30748.044 -30748.044 -30748.044 -30748.044 0 0 -3.6635447e-13 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1 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: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 999 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340 ave 340 max 340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340 Ave neighs/atom = 340 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -4.02785212566577 eV/atom Lattice spacing in x,y,z = 3.16055 3.16055 3.16055 Created orthogonal box = (0 0 0) to (3.16055 3.16055 3.16055) 1 by 1 by 1 MPI processor grid Created 1 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 = 13.8311 ghost atom cutoff = 13.8311 binsize = 6.91555, 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) = 4.128 | 4.128 | 4.128 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 1 0 3.160548 0 3.160548 0 3.160548 -4.0341936 0.71546735 0.71546735 0.71546735 0.71546735 0 0 1.1004326e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1 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: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 999 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364 ave 364 max 364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364 Ave neighs/atom = 364 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -4.0341936442933 eV/atom Lattice spacing in x,y,z = 3.1454 3.1454 3.1454 Created orthogonal box = (0 0 0) to (3.1454 3.1454 3.1454) 1 by 1 by 1 MPI processor grid Created 1 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 = 13.8311 ghost atom cutoff = 13.8311 binsize = 6.91555, 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) = 4.128 | 4.128 | 4.128 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 1 0 3.1454 0 3.1454 0 3.1454 -4.030666 25566.23 25566.23 25566.23 25566.23 0 0 -3.5501778e-12 Loop time of 0 on 1 procs for 0 steps with 1 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: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 999 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364 ave 364 max 364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364 Ave neighs/atom = 364 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -4.03066604550141 eV/atom Lattice spacing in x,y,z = 3.12946 3.12946 3.12946 Created orthogonal box = (0 0 0) to (3.12946 3.12946 3.12946) 1 by 1 by 1 MPI processor grid Created 1 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 = 13.8311 ghost atom cutoff = 13.8311 binsize = 6.91555, 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) = 4.128 | 4.128 | 4.128 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 1 0 3.129458 0 3.129458 0 3.129458 -4.018793 55918.719 55918.719 55918.719 55918.719 0 0 -1.2469124e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1 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: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 999 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364 ave 364 max 364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364 Ave neighs/atom = 364 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -4.01879300905297 eV/atom Lattice spacing in x,y,z = 3.11263 3.11263 3.11263 Created orthogonal box = (0 0 0) to (3.11263 3.11263 3.11263) 1 by 1 by 1 MPI processor grid Created 1 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 = 13.8311 ghost atom cutoff = 13.8311 binsize = 6.91555, 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) = 4.128 | 4.128 | 4.128 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 1 0 3.112632 0 3.112632 0 3.112632 -3.9961909 92207.79 92207.79 92207.79 92207.79 0 0 -1.290284e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1 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: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 999 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364 ave 364 max 364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364 Ave neighs/atom = 364 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.99619088343647 eV/atom Lattice spacing in x,y,z = 3.09482 3.09482 3.09482 Created orthogonal box = (0 0 0) to (3.09482 3.09482 3.09482) 1 by 1 by 1 MPI processor grid Created 1 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 = 13.8311 ghost atom cutoff = 13.8311 binsize = 6.91555, 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) = 4.128 | 4.128 | 4.128 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 1 0 3.094821 0 3.094821 0 3.094821 -3.9597121 135929.8 135929.8 135929.8 135929.8 0 0 -1.1720443e-12 Loop time of 0 on 1 procs for 0 steps with 1 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: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 999 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364 ave 364 max 364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364 Ave neighs/atom = 364 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.95971206079327 eV/atom Lattice spacing in x,y,z = 3.0759 3.0759 3.0759 Created orthogonal box = (0 0 0) to (3.0759 3.0759 3.0759) 1 by 1 by 1 MPI processor grid Created 1 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 = 13.8311 ghost atom cutoff = 13.8311 binsize = 6.91555, 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) = 4.128 | 4.128 | 4.128 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 1 0 3.075901 0 3.075901 0 3.075901 -3.9051314 189085.63 189085.63 189085.63 189085.63 0 0 7.4015939e-13 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1 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: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 999 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 388 ave 388 max 388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 388 Ave neighs/atom = 388 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.90513136132374 eV/atom Lattice spacing in x,y,z = 3.05572 3.05572 3.05572 Created orthogonal box = (0 0 0) to (3.05572 3.05572 3.05572) 1 by 1 by 1 MPI processor grid Created 1 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 = 13.8311 ghost atom cutoff = 13.8311 binsize = 6.91555, 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) = 4.128 | 4.128 | 4.128 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 1 0 3.055724 0 3.055724 0 3.055724 -3.8266968 254383.36 254383.36 254383.36 254383.36 0 0 -1.2176101e-13 Loop time of 0 on 1 procs for 0 steps with 1 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: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 999 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 388 ave 388 max 388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 388 Ave neighs/atom = 388 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.82669676442408 eV/atom Lattice spacing in x,y,z = 3.03411 3.03411 3.03411 Created orthogonal box = (0 0 0) to (3.03411 3.03411 3.03411) 1 by 1 by 1 MPI processor grid Created 1 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 = 13.8311 ghost atom cutoff = 13.8311 binsize = 6.91555, 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) = 4.128 | 4.128 | 4.128 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 1 0 3.034112 0 3.034112 0 3.034112 -3.7164489 335555.78 335555.78 335555.78 335555.78 0 0 1.3681965e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1 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: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 999 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 388 ave 388 max 388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 388 Ave neighs/atom = 388 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.71644894069366 eV/atom Lattice spacing in x,y,z = 3.01085 3.01085 3.01085 Created orthogonal box = (0 0 0) to (3.01085 3.01085 3.01085) 1 by 1 by 1 MPI processor grid Created 1 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 = 13.8311 ghost atom cutoff = 13.8311 binsize = 6.91555, 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) = 4.128 | 4.128 | 4.128 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 1 0 3.010845 0 3.010845 0 3.010845 -3.5631404 437874.3 437874.3 437874.3 437874.3 0 0 1.6801937e-12 Loop time of 0 on 1 procs for 0 steps with 1 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: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 999 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 436 ave 436 max 436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436 Ave neighs/atom = 436 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.5631403876762 eV/atom Lattice spacing in x,y,z = 2.98565 2.98565 2.98565 Created orthogonal box = (0 0 0) to (2.98565 2.98565 2.98565) 1 by 1 by 1 MPI processor grid Created 1 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 = 13.8311 ghost atom cutoff = 13.8311 binsize = 6.91555, 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) = 4.128 | 4.128 | 4.128 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 1 0 2.985649 0 2.985649 0 2.985649 -3.3505159 568966.9 568966.9 568966.9 568966.9 0 0 -2.6629594e-12 Loop time of 0 on 1 procs for 0 steps with 1 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: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 999 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 436 ave 436 max 436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436 Ave neighs/atom = 436 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.35051593852379 eV/atom Lattice spacing in x,y,z = 2.95817 2.95817 2.95817 Created orthogonal box = (0 0 0) to (2.95817 2.95817 2.95817) 1 by 1 by 1 MPI processor grid Created 1 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 = 13.8311 ghost atom cutoff = 13.8311 binsize = 6.91555, 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) = 4.128 | 4.128 | 4.128 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 1 0 2.958174 0 2.958174 0 2.958174 -3.0544119 740220.78 740220.78 740220.78 740220.78 0 0 1.2615583e-12 Loop time of 0 on 1 procs for 0 steps with 1 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: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 999 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 436 ave 436 max 436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436 Ave neighs/atom = 436 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.0544119033731 eV/atom Lattice spacing in x,y,z = 2.92797 2.92797 2.92797 Created orthogonal box = (0 0 0) to (2.92797 2.92797 2.92797) 1 by 1 by 1 MPI processor grid Created 1 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 = 13.8311 ghost atom cutoff = 13.8311 binsize = 6.91555, 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) = 4.128 | 4.128 | 4.128 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 1 0 2.927967 0 2.927967 0 2.927967 -2.6378988 968931.06 968931.06 968931.06 968931.06 0 0 -4.124472e-12 Loop time of 0 on 1 procs for 0 steps with 1 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: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 999 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460 Ave neighs/atom = 460 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -2.63789880048972 eV/atom Lattice spacing in x,y,z = 2.89442 2.89442 2.89442 Created orthogonal box = (0 0 0) to (2.89442 2.89442 2.89442) 1 by 1 by 1 MPI processor grid Created 1 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 = 13.8311 ghost atom cutoff = 13.8311 binsize = 6.91555, 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) = 4.128 | 4.128 | 4.128 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 1 0 2.894424 0 2.894424 0 2.894424 -2.0417275 1284011.7 1284011.7 1284011.7 1284011.7 0 0 -1.0888743e-12 Loop time of 0 on 1 procs for 0 steps with 1 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: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 999 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460 Ave neighs/atom = 460 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -2.04172754478631 eV/atom Lattice spacing in x,y,z = 2.85671 2.85671 2.85671 Created orthogonal box = (0 0 0) to (2.85671 2.85671 2.85671) 1 by 1 by 1 MPI processor grid Created 1 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 = 13.8311 ghost atom cutoff = 13.8311 binsize = 6.91555, 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) = 4.128 | 4.128 | 4.128 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 1 0 2.856714 0 2.856714 0 2.856714 -1.1673457 1730941.6 1730941.6 1730941.6 1730941.6 0 0 -1.2517847e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1 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: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 999 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460 Ave neighs/atom = 460 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -1.16734565635199 eV/atom Lattice spacing in x,y,z = 2.81365 2.81365 2.81365 Created orthogonal box = (0 0 0) to (2.81365 2.81365 2.81365) 1 by 1 by 1 MPI processor grid Created 1 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 = 13.8311 ghost atom cutoff = 13.8311 binsize = 6.91555, 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) = 4.128 | 4.128 | 4.128 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 1 0 2.813655 0 2.813655 0 2.813655 0.16040315 2401528.8 2401528.8 2401528.8 2401528.8 0 0 -3.6808667e-12 Loop time of 0 on 1 procs for 0 steps with 1 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: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 999 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 484 ave 484 max 484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 484 Ave neighs/atom = 484 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 0.160403151866141 eV/atom Lattice spacing in x,y,z = 2.76347 2.76347 2.76347 Created orthogonal box = (0 0 0) to (2.76347 2.76347 2.76347) 1 by 1 by 1 MPI processor grid Created 1 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 = 13.8311 ghost atom cutoff = 13.8311 binsize = 6.91555, 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) = 4.181 | 4.181 | 4.181 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 1 0 2.763474 0 2.763474 0 2.763474 2.2794841 3463635.6 3463635.6 3463635.6 3463635.6 0 0 2.9302487e-12 Loop time of 0 on 1 procs for 0 steps with 1 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: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1727 ave 1727 max 1727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 514 ave 514 max 514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514 Ave neighs/atom = 514 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 2.27948412953452 eV/atom Lattice spacing in x,y,z = 2.70334 2.70334 2.70334 Created orthogonal box = (0 0 0) to (2.70334 2.70334 2.70334) 1 by 1 by 1 MPI processor grid Created 1 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 = 13.8311 ghost atom cutoff = 13.8311 binsize = 6.91555, 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) = 4.181 | 4.181 | 4.181 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 1 0 2.703339 0 2.703339 0 2.703339 5.9096381 5299551.2 5299551.2 5299551.2 5299551.2 0 0 2.7081319e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1 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: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1727 ave 1727 max 1727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 586 ave 586 max 586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586 Ave neighs/atom = 586 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 5.90963806452211 eV/atom Lattice spacing in x,y,z = 2.6283 2.6283 2.6283 Created orthogonal box = (0 0 0) to (2.6283 2.6283 2.6283) 1 by 1 by 1 MPI processor grid Created 1 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 = 13.8311 ghost atom cutoff = 13.8311 binsize = 6.91555, 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) = 4.181 | 4.181 | 4.181 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 1 0 2.628299 0 2.628299 0 2.628299 12.83216 8894339 8894339 8894339 8894339 0 0 -9.5674526e-13 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1 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: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1727 ave 1727 max 1727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 618 ave 618 max 618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618 Ave neighs/atom = 618 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 12.8321602251141 eV/atom Lattice spacing in x,y,z = 2.52844 2.52844 2.52844 Created orthogonal box = (0 0 0) to (2.52844 2.52844 2.52844) 1 by 1 by 1 MPI processor grid Created 1 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 = 13.8311 ghost atom cutoff = 13.8311 binsize = 6.91555, 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) = 4.181 | 4.181 | 4.181 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 1 0 2.52844 0 2.52844 0 2.52844 28.595972 17534468 17534468 17534468 17534468 0 0 3.9976578e-12 Loop time of 0 on 1 procs for 0 steps with 1 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: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1727 ave 1727 max 1727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 690 ave 690 max 690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 690 Ave neighs/atom = 690 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 28.5959723025318 eV/atom Total wall time: 0:00:00