LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.09824 4.09824 4.09824 Created orthogonal box = (0 0 0) to (4.09824 4.09824 4.09824) 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 = 6.99451 ghost atom cutoff = 6.99451 binsize = 3.49725, 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) = 4.017 | 4.017 | 4.017 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 1 0 4.09824 0 4.09824 0 4.09824 -0.41095858 -54732.356 -54732.356 -54732.356 -54732.356 0 0 0 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: 63 ave 63 max 63 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18 Ave neighs/atom = 18 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.410958581264323 eV/atom Lattice spacing in x,y,z = 3.82364 3.82364 3.82364 Created orthogonal box = (0 0 0) to (3.82364 3.82364 3.82364) 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 = 6.99451 ghost atom cutoff = 6.99451 binsize = 3.49725, 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) = 4.017 | 4.017 | 4.017 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 1 0 3.823643 0 3.823643 0 3.823643 -0.92239416 -72422.961 -72422.961 -72422.961 -72422.961 0 0 0 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: 63 ave 63 max 63 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26 ave 26 max 26 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26 Ave neighs/atom = 26 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.922394155213261 eV/atom Lattice spacing in x,y,z = 3.65346 3.65346 3.65346 Created orthogonal box = (0 0 0) to (3.65346 3.65346 3.65346) 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 = 6.99451 ghost atom cutoff = 6.99451 binsize = 3.49725, 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) = 4.017 | 4.017 | 4.017 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 1 0 3.653459 0 3.653459 0 3.653459 -1.2694826 -83644.486 -83644.486 -83644.486 -83644.486 0 0 0 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: 63 ave 63 max 63 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26 ave 26 max 26 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26 Ave neighs/atom = 26 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -1.26948257172251 eV/atom Lattice spacing in x,y,z = 3.52981 3.52981 3.52981 Created orthogonal box = (0 0 0) to (3.52981 3.52981 3.52981) 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 = 6.99451 ghost atom cutoff = 6.99451 binsize = 3.49725, 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) = 4.017 | 4.017 | 4.017 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 1 0 3.529812 0 3.529812 0 3.529812 -1.5317166 -92088.869 -92088.869 -92088.869 -92088.869 0 0 0 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: 63 ave 63 max 63 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26 ave 26 max 26 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26 Ave neighs/atom = 26 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -1.5317165913784 eV/atom Lattice spacing in x,y,z = 3.43264 3.43264 3.43264 Created orthogonal box = (0 0 0) to (3.43264 3.43264 3.43264) 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 = 6.99451 ghost atom cutoff = 6.99451 binsize = 3.49725, 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 3.43264 0 3.43264 0 3.43264 -1.7393954 -94573.619 -94573.619 -94573.619 -94573.619 0 0 0 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: 32 ave 32 max 32 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32 Ave neighs/atom = 32 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -1.73939540657669 eV/atom Lattice spacing in x,y,z = 3.35258 3.35258 3.35258 Created orthogonal box = (0 0 0) to (3.35258 3.35258 3.35258) 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 = 6.99451 ghost atom cutoff = 6.99451 binsize = 3.49725, 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 3.352581 0 3.352581 0 3.352581 -1.8965176 -85156.408 -85156.408 -85156.408 -85156.408 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: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32 ave 32 max 32 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32 Ave neighs/atom = 32 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -1.896517593684 eV/atom Lattice spacing in x,y,z = 3.2845 3.2845 3.2845 Created orthogonal box = (0 0 0) to (3.2845 3.2845 3.2845) 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 = 6.99451 ghost atom cutoff = 6.99451 binsize = 3.49725, 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 3.284501 0 3.284501 0 3.284501 -2.0065516 -75692.24 -75692.24 -75692.24 -75692.24 0 0 0 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: 32 ave 32 max 32 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32 Ave neighs/atom = 32 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -2.0065516486026 eV/atom Lattice spacing in x,y,z = 3.22528 3.22528 3.22528 Created orthogonal box = (0 0 0) to (3.22528 3.22528 3.22528) 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 = 6.99451 ghost atom cutoff = 6.99451 binsize = 3.49725, 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 3.225276 0 3.225276 0 3.225276 -2.1050412 -97318.116 -97318.116 -97318.116 -97318.116 0 0 0 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: 32 ave 32 max 32 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32 Ave neighs/atom = 32 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -2.10504120929712 eV/atom Lattice spacing in x,y,z = 3.17287 3.17287 3.17287 Created orthogonal box = (0 0 0) to (3.17287 3.17287 3.17287) 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 = 6.99451 ghost atom cutoff = 6.99451 binsize = 3.49725, 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 3.172868 0 3.172868 0 3.172868 -2.2190548 -129164.3 -129164.3 -129164.3 -129164.3 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: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32 ave 32 max 32 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32 Ave neighs/atom = 32 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -2.21905478799647 eV/atom Lattice spacing in x,y,z = 3.12587 3.12587 3.12587 Created orthogonal box = (0 0 0) to (3.12587 3.12587 3.12587) 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 = 6.99451 ghost atom cutoff = 6.99451 binsize = 3.49725, 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 3.125866 0 3.125866 0 3.125866 -2.3426386 -153309.77 -153309.77 -153309.77 -153309.77 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: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56 ave 56 max 56 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -2.34263861419926 eV/atom Lattice spacing in x,y,z = 3.08326 3.08326 3.08326 Created orthogonal box = (0 0 0) to (3.08326 3.08326 3.08326) 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 = 6.99451 ghost atom cutoff = 6.99451 binsize = 3.49725, 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 3.083259 0 3.083259 0 3.083259 -2.4674777 -170689.64 -170689.64 -170689.64 -170689.64 0 0 0 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: 56 ave 56 max 56 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -2.46747772879775 eV/atom Lattice spacing in x,y,z = 3.0443 3.0443 3.0443 Created orthogonal box = (0 0 0) to (3.0443 3.0443 3.0443) 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 = 6.99451 ghost atom cutoff = 6.99451 binsize = 3.49725, 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 3.044296 0 3.044296 0 3.044296 -2.5885513 -182201.1 -182201.1 -182201.1 -182201.1 0 0 0 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: 56 ave 56 max 56 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -2.58855125174947 eV/atom Lattice spacing in x,y,z = 3.0084 3.0084 3.0084 Created orthogonal box = (0 0 0) to (3.0084 3.0084 3.0084) 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 = 6.99451 ghost atom cutoff = 6.99451 binsize = 3.49725, 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 3.008401 0 3.008401 0 3.008401 -2.7029004 -188636.34 -188636.34 -188636.34 -188636.34 0 0 0 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: 56 ave 56 max 56 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -2.70290035050027 eV/atom Lattice spacing in x,y,z = 2.97513 2.97513 2.97513 Created orthogonal box = (0 0 0) to (2.97513 2.97513 2.97513) 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 = 6.99451 ghost atom cutoff = 6.99451 binsize = 3.49725, 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 2.975126 0 2.975126 0 2.975126 -2.8088487 -190672.09 -190672.09 -190672.09 -190672.09 0 0 0 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: 56 ave 56 max 56 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -2.8088487451231 eV/atom Lattice spacing in x,y,z = 2.94412 2.94412 2.94412 Created orthogonal box = (0 0 0) to (2.94412 2.94412 2.94412) 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 = 6.99451 ghost atom cutoff = 6.99451 binsize = 3.49725, 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 2.944116 0 2.944116 0 2.944116 -2.9055298 -188879.96 -188879.96 -188879.96 -188879.96 0 0 0 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: 56 ave 56 max 56 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -2.90552976312166 eV/atom Lattice spacing in x,y,z = 2.91508 2.91508 2.91508 Created orthogonal box = (0 0 0) to (2.91508 2.91508 2.91508) 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 = 6.99451 ghost atom cutoff = 6.99451 binsize = 3.49725, 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 2.91508 0 2.91508 0 2.91508 -2.9926051 -183740.45 -183740.45 -183740.45 -183740.45 0 0 0 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: 56 ave 56 max 56 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -2.99260511244049 eV/atom Lattice spacing in x,y,z = 2.88778 2.88778 2.88778 Created orthogonal box = (0 0 0) to (2.88778 2.88778 2.88778) 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 = 6.99451 ghost atom cutoff = 6.99451 binsize = 3.49725, 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 2.887783 0 2.887783 0 2.887783 -3.0700484 -175658.16 -175658.16 -175658.16 -175658.16 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: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56 ave 56 max 56 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.07004839500303 eV/atom Lattice spacing in x,y,z = 2.86203 2.86203 2.86203 Created orthogonal box = (0 0 0) to (2.86203 2.86203 2.86203) 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 = 6.99451 ghost atom cutoff = 6.99451 binsize = 3.49725, 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 2.862029 0 2.862029 0 2.862029 -3.1379176 -163869.79 -163869.79 -163869.79 -163869.79 0 0 -7.706051e-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: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56 ave 56 max 56 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.13791756944138 eV/atom Lattice spacing in x,y,z = 2.83765 2.83765 2.83765 Created orthogonal box = (0 0 0) to (2.83765 2.83765 2.83765) 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 = 6.99451 ghost atom cutoff = 6.99451 binsize = 3.49725, 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 2.837651 0 2.837651 0 2.837651 -3.195708 -146873.75 -146873.75 -146873.75 -146873.75 0 0 6.0818216e-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: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80 Ave neighs/atom = 80 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.19570801708072 eV/atom Lattice spacing in x,y,z = 2.81451 2.81451 2.81451 Created orthogonal box = (0 0 0) to (2.81451 2.81451 2.81451) 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 = 6.99451 ghost atom cutoff = 6.99451 binsize = 3.49725, 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 2.814511 0 2.814511 0 2.814511 -3.2429515 -125182.79 -125182.79 -125182.79 -125182.79 0 0 -7.4796799e-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: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80 Ave neighs/atom = 80 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.24295154965543 eV/atom Lattice spacing in x,y,z = 2.79249 2.79249 2.79249 Created orthogonal box = (0 0 0) to (2.79249 2.79249 2.79249) 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 = 6.99451 ghost atom cutoff = 6.99451 binsize = 3.49725, 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 2.792489 0 2.792489 0 2.792489 -3.2794764 -99269.632 -99269.632 -99269.632 -99269.632 0 0 1.0210716e-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: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80 Ave neighs/atom = 80 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.27947642974846 eV/atom Lattice spacing in x,y,z = 2.77148 2.77148 2.77148 Created orthogonal box = (0 0 0) to (2.77148 2.77148 2.77148) 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 = 6.99451 ghost atom cutoff = 6.99451 binsize = 3.49725, 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 2.771481 0 2.771481 0 2.771481 -3.3053112 -69540.035 -69540.035 -69540.035 -69540.035 0 0 1.0444674e-12 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: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80 Ave neighs/atom = 80 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.30531120061325 eV/atom Lattice spacing in x,y,z = 2.7514 2.7514 2.7514 Created orthogonal box = (0 0 0) to (2.7514 2.7514 2.7514) 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 = 6.99451 ghost atom cutoff = 6.99451 binsize = 3.49725, 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 2.751398 0 2.751398 0 2.751398 -3.3206184 -36346.86 -36346.86 -36346.86 -36346.86 0 0 0 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: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80 Ave neighs/atom = 80 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.32061841967871 eV/atom Lattice spacing in x,y,z = 2.73216 2.73216 2.73216 Created orthogonal box = (0 0 0) to (2.73216 2.73216 2.73216) 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 = 6.99451 ghost atom cutoff = 6.99451 binsize = 3.49725, 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 2.732163 0 2.732163 0 2.732163 -3.3256529 0.64014532 0.64014532 0.64014532 0.64014532 0 0 0 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: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80 Ave neighs/atom = 80 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.32565292184477 eV/atom Lattice spacing in x,y,z = 2.71907 2.71907 2.71907 Created orthogonal box = (0 0 0) to (2.71907 2.71907 2.71907) 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 = 6.99451 ghost atom cutoff = 6.99451 binsize = 3.49725, 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 2.719068 0 2.719068 0 2.719068 -3.3231955 27387.96 27387.96 27387.96 27387.96 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: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80 Ave neighs/atom = 80 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.32319546164658 eV/atom Lattice spacing in x,y,z = 2.70529 2.70529 2.70529 Created orthogonal box = (0 0 0) to (2.70529 2.70529 2.70529) 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 = 6.99451 ghost atom cutoff = 6.99451 binsize = 3.49725, 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 2.705287 0 2.705287 0 2.705287 -3.315192 56752.302 56752.302 56752.302 56752.302 0 0 0 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: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80 Ave neighs/atom = 80 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.31519201439272 eV/atom Lattice spacing in x,y,z = 2.69074 2.69074 2.69074 Created orthogonal box = (0 0 0) to (2.69074 2.69074 2.69074) 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 = 6.99451 ghost atom cutoff = 6.99451 binsize = 3.49725, 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 2.690742 0 2.690742 0 2.690742 -3.3010041 86154.281 86154.281 86154.281 86154.281 0 0 0 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: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80 Ave neighs/atom = 80 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.30100411755271 eV/atom Lattice spacing in x,y,z = 2.67534 2.67534 2.67534 Created orthogonal box = (0 0 0) to (2.67534 2.67534 2.67534) 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 = 6.99451 ghost atom cutoff = 6.99451 binsize = 3.49725, 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 2.675344 0 2.675344 0 2.675344 -3.2800563 115432.98 115432.98 115432.98 115432.98 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: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80 Ave neighs/atom = 80 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.28005630466144 eV/atom Lattice spacing in x,y,z = 2.65899 2.65899 2.65899 Created orthogonal box = (0 0 0) to (2.65899 2.65899 2.65899) 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 = 6.99451 ghost atom cutoff = 6.99451 binsize = 3.49725, 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 2.658988 0 2.658988 0 2.658988 -3.2517203 144370.39 144370.39 144370.39 144370.39 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: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80 Ave neighs/atom = 80 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.2517203404051 eV/atom Lattice spacing in x,y,z = 2.64155 2.64155 2.64155 Created orthogonal box = (0 0 0) to (2.64155 2.64155 2.64155) 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 = 6.99451 ghost atom cutoff = 6.99451 binsize = 3.49725, 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 2.641547 0 2.641547 0 2.641547 -3.2153139 172670.44 172670.44 172670.44 172670.44 0 0 0 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: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80 Ave neighs/atom = 80 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.2153139027584 eV/atom Lattice spacing in x,y,z = 2.62286 2.62286 2.62286 Created orthogonal box = (0 0 0) to (2.62286 2.62286 2.62286) 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 = 6.99451 ghost atom cutoff = 6.99451 binsize = 3.49725, 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 2.622864 0 2.622864 0 2.622864 -3.1700641 200841.42 200841.42 200841.42 200841.42 0 0 0 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: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80 Ave neighs/atom = 80 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.17006407026787 eV/atom Lattice spacing in x,y,z = 2.60275 2.60275 2.60275 Created orthogonal box = (0 0 0) to (2.60275 2.60275 2.60275) 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 = 6.99451 ghost atom cutoff = 6.99451 binsize = 3.49725, 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 2.602751 0 2.602751 0 2.602751 -3.1141869 234706.96 234706.96 234706.96 234706.96 0 0 1.2610512e-12 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: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80 Ave neighs/atom = 80 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.1141869208378 eV/atom Lattice spacing in x,y,z = 2.58097 2.58097 2.58097 Created orthogonal box = (0 0 0) to (2.58097 2.58097 2.58097) 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 = 6.99451 ghost atom cutoff = 6.99451 binsize = 3.49725, 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 2.58097 0 2.58097 0 2.58097 -3.0442559 276873.73 276873.73 276873.73 276873.73 0 0 0 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: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80 Ave neighs/atom = 80 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.04425593144639 eV/atom Lattice spacing in x,y,z = 2.55722 2.55722 2.55722 Created orthogonal box = (0 0 0) to (2.55722 2.55722 2.55722) 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 = 6.99451 ghost atom cutoff = 6.99451 binsize = 3.49725, 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 2.557219 0 2.557219 0 2.557219 -2.955434 329704.49 329704.49 329704.49 329704.49 0 0 3.3240446e-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: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80 Ave neighs/atom = 80 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -2.9554340269623 eV/atom Lattice spacing in x,y,z = 2.53111 2.53111 2.53111 Created orthogonal box = (0 0 0) to (2.53111 2.53111 2.53111) 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 = 6.99451 ghost atom cutoff = 6.99451 binsize = 3.49725, 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 2.531106 0 2.531106 0 2.531106 -2.8407984 396505.14 396505.14 396505.14 396505.14 0 0 1.3711962e-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: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80 Ave neighs/atom = 80 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -2.84079843807512 eV/atom Lattice spacing in x,y,z = 2.50211 2.50211 2.50211 Created orthogonal box = (0 0 0) to (2.50211 2.50211 2.50211) 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 = 6.99451 ghost atom cutoff = 6.99451 binsize = 3.49725, 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 2.502109 0 2.502109 0 2.502109 -2.6901527 482045.45 482045.45 482045.45 482045.45 0 0 0 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: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80 Ave neighs/atom = 80 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -2.69015273248185 eV/atom Lattice spacing in x,y,z = 2.46951 2.46951 2.46951 Created orthogonal box = (0 0 0) to (2.46951 2.46951 2.46951) 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 = 6.99451 ghost atom cutoff = 6.99451 binsize = 3.49725, 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 2.46951 0 2.46951 0 2.46951 -2.4875355 597268.73 597268.73 597268.73 597268.73 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: 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 = -2.48753548880022 eV/atom Lattice spacing in x,y,z = 2.43229 2.43229 2.43229 Created orthogonal box = (0 0 0) to (2.43229 2.43229 2.43229) 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 = 6.99451 ghost atom cutoff = 6.99451 binsize = 3.49725, 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 2.432287 0 2.432287 0 2.432287 -2.2041115 764106.64 764106.64 764106.64 764106.64 0 0 0 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 = -2.20411151010847 eV/atom Lattice spacing in x,y,z = 2.38891 2.38891 2.38891 Created orthogonal box = (0 0 0) to (2.38891 2.38891 2.38891) 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 = 6.99451 ghost atom cutoff = 6.99451 binsize = 3.49725, 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 2.388908 0 2.388908 0 2.388908 -1.7876773 1012069.5 1012069.5 1012069.5 1012069.5 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: 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 = -1.7876772663264 eV/atom Lattice spacing in x,y,z = 2.33692 2.33692 2.33692 Created orthogonal box = (0 0 0) to (2.33692 2.33692 2.33692) 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 = 6.99451 ghost atom cutoff = 6.99451 binsize = 3.49725, 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 2.336924 0 2.336924 0 2.336924 -1.1390317 1390158.9 1390158.9 1390158.9 1390158.9 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: 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 = -1.13903173070479 eV/atom Lattice spacing in x,y,z = 2.27205 2.27205 2.27205 Created orthogonal box = (0 0 0) to (2.27205 2.27205 2.27205) 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 = 6.99451 ghost atom cutoff = 6.99451 binsize = 3.49725, 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 2.272054 0 2.272054 0 2.272054 -0.080324976 1900245.8 1900245.8 1900245.8 1900245.8 0 0 0 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: 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 = -0.0803249756833747 eV/atom Lattice spacing in x,y,z = 2.18573 2.18573 2.18573 Created orthogonal box = (0 0 0) to (2.18573 2.18573 2.18573) 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 = 6.99451 ghost atom cutoff = 6.99451 binsize = 3.49725, 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 2.18573 0 2.18573 0 2.18573 1.7711339 2801210.1 2801210.1 2801210.1 2801210.1 0 0 -4.2586412e-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: 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 = 1.77113390871277 eV/atom Total wall time: 0:00:00