LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.97597 4.97597 4.97597 Created orthogonal box = (0 0 0) to (4.97597 4.97597 4.97597) 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 = 10.2073 ghost atom cutoff = 10.2073 binsize = 5.10366, 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 4.97597 0 4.97597 0 4.97597 -0.32111511 -8359.1937 -8359.1937 -8359.1937 -8359.1937 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 = -0.321115111360506 eV/atom Lattice spacing in x,y,z = 4.64256 4.64256 4.64256 Created orthogonal box = (0 0 0) to (4.64256 4.64256 4.64256) 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 = 10.2073 ghost atom cutoff = 10.2073 binsize = 5.10366, 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 4.642562 0 4.642562 0 4.642562 -0.47604732 -13806.463 -13806.463 -13806.463 -13806.463 0 0 8.3327573e-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: 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 = -0.476047315266696 eV/atom Lattice spacing in x,y,z = 4.43593 4.43593 4.43593 Created orthogonal box = (0 0 0) to (4.43593 4.43593 4.43593) 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 = 10.2073 ghost atom cutoff = 10.2073 binsize = 5.10366, 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 4.435929 0 4.435929 0 4.435929 -0.60247632 -18105.805 -18105.805 -18105.805 -18105.805 0 0 -3.1841011e-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: 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 = -0.602476322447019 eV/atom Lattice spacing in x,y,z = 4.2858 4.2858 4.2858 Created orthogonal box = (0 0 0) to (4.2858 4.2858 4.2858) 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 = 10.2073 ghost atom cutoff = 10.2073 binsize = 5.10366, 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 4.285799 0 4.285799 0 4.285799 -0.70856706 -21667.334 -21667.334 -21667.334 -21667.334 0 0 2.1183439e-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: 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 = -0.708567056725201 eV/atom Lattice spacing in x,y,z = 4.16782 4.16782 4.16782 Created orthogonal box = (0 0 0) to (4.16782 4.16782 4.16782) 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 = 10.2073 ghost atom cutoff = 10.2073 binsize = 5.10366, 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 4.167815 0 4.167815 0 4.167815 -0.79977123 -24570.021 -24570.021 -24570.021 -24570.021 0 0 -1.5355901e-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: 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 = -0.799771231980361 eV/atom Lattice spacing in x,y,z = 4.07061 4.07061 4.07061 Created orthogonal box = (0 0 0) to (4.07061 4.07061 4.07061) 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 = 10.2073 ghost atom cutoff = 10.2073 binsize = 5.10366, 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 4.070609 0 4.070609 0 4.070609 -0.87978917 -27441.974 -27441.974 -27441.974 -27441.974 0 0 -8.2412378e-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: 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 = -0.879789168016048 eV/atom Lattice spacing in x,y,z = 3.98795 3.98795 3.98795 Created orthogonal box = (0 0 0) to (3.98795 3.98795 3.98795) 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 = 10.2073 ghost atom cutoff = 10.2073 binsize = 5.10366, 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 3.987948 0 3.987948 0 3.987948 -0.95113842 -29311.29 -29311.29 -29311.29 -29311.29 0 0 -8.7643992e-14 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 = -0.951138415450161 eV/atom Lattice spacing in x,y,z = 3.91604 3.91604 3.91604 Created orthogonal box = (0 0 0) to (3.91604 3.91604 3.91604) 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 = 10.2073 ghost atom cutoff = 10.2073 binsize = 5.10366, 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 3.91604 0 3.91604 0 3.91604 -1.0142314 -30641.034 -30641.034 -30641.034 -30641.034 0 0 1.8512252e-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 = -1.01423137623257 eV/atom Lattice spacing in x,y,z = 3.85241 3.85241 3.85241 Created orthogonal box = (0 0 0) to (3.85241 3.85241 3.85241) 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 = 10.2073 ghost atom cutoff = 10.2073 binsize = 5.10366, 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 3.852406 0 3.852406 0 3.852406 -1.0701002 -31448.983 -31448.983 -31448.983 -31448.983 0 0 -1.9444844e-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 = -1.07010023112392 eV/atom Lattice spacing in x,y,z = 3.79534 3.79534 3.79534 Created orthogonal box = (0 0 0) to (3.79534 3.79534 3.79534) 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 = 10.2073 ghost atom cutoff = 10.2073 binsize = 5.10366, 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 3.795338 0 3.795338 0 3.795338 -1.1195336 -31749.048 -31749.048 -31749.048 -31749.048 0 0 2.0335237e-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 = -1.11953361890636 eV/atom Lattice spacing in x,y,z = 3.74361 3.74361 3.74361 Created orthogonal box = (0 0 0) to (3.74361 3.74361 3.74361) 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 = 10.2073 ghost atom cutoff = 10.2073 binsize = 5.10366, 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 3.743606 0 3.743606 0 3.743606 -1.1631561 -31552.422 -31552.422 -31552.422 -31552.422 0 0 6.3569889e-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 = -1.16315613663875 eV/atom Lattice spacing in x,y,z = 3.6963 3.6963 3.6963 Created orthogonal box = (0 0 0) to (3.6963 3.6963 3.6963) 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 = 10.2073 ghost atom cutoff = 10.2073 binsize = 5.10366, 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 3.696297 0 3.696297 0 3.696297 -1.2014722 -30868.246 -30868.246 -30868.246 -30868.246 0 0 -4.4028108e-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: 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 = -1.20147224970004 eV/atom Lattice spacing in x,y,z = 3.65272 3.65272 3.65272 Created orthogonal box = (0 0 0) to (3.65272 3.65272 3.65272) 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 = 10.2073 ghost atom cutoff = 10.2073 binsize = 5.10366, 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 3.652715 0 3.652715 0 3.652715 -1.2362462 -32823.658 -32823.658 -32823.658 -32823.658 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 = -1.23624621991205 eV/atom Lattice spacing in x,y,z = 3.61231 3.61231 3.61231 Created orthogonal box = (0 0 0) to (3.61231 3.61231 3.61231) 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 = 10.2073 ghost atom cutoff = 10.2073 binsize = 5.10366, 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 3.612314 0 3.612314 0 3.612314 -1.2684541 -31613.987 -31613.987 -31613.987 -31613.987 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 = -1.26845408874386 eV/atom Lattice spacing in x,y,z = 3.57466 3.57466 3.57466 Created orthogonal box = (0 0 0) to (3.57466 3.57466 3.57466) 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 = 10.2073 ghost atom cutoff = 10.2073 binsize = 5.10366, 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 3.574661 0 3.574661 0 3.574661 -1.2965283 -29960.367 -29960.367 -29960.367 -29960.367 0 0 2.4338624e-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: 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 = -1.29652832949742 eV/atom Lattice spacing in x,y,z = 3.53941 3.53941 3.53941 Created orthogonal box = (0 0 0) to (3.53941 3.53941 3.53941) 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 = 10.2073 ghost atom cutoff = 10.2073 binsize = 5.10366, 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 3.539407 0 3.539407 0 3.539407 -1.3207202 -27867.18 -27867.18 -27867.18 -27867.18 0 0 5.0146322e-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: 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 = -1.32072019807768 eV/atom Lattice spacing in x,y,z = 3.50626 3.50626 3.50626 Created orthogonal box = (0 0 0) to (3.50626 3.50626 3.50626) 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 = 10.2073 ghost atom cutoff = 10.2073 binsize = 5.10366, 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 3.506264 0 3.506264 0 3.506264 -1.3412496 -25338.097 -25338.097 -25338.097 -25338.097 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: 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 = -1.34124957735645 eV/atom Lattice spacing in x,y,z = 3.47499 3.47499 3.47499 Created orthogonal box = (0 0 0) to (3.47499 3.47499 3.47499) 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 = 10.2073 ghost atom cutoff = 10.2073 binsize = 5.10366, 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 3.474993 0 3.474993 0 3.474993 -1.3583092 -22376.243 -22376.243 -22376.243 -22376.243 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 = -1.35830918614178 eV/atom Lattice spacing in x,y,z = 3.44539 3.44539 3.44539 Created orthogonal box = (0 0 0) to (3.44539 3.44539 3.44539) 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 = 10.2073 ghost atom cutoff = 10.2073 binsize = 5.10366, 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 3.445395 0 3.445395 0 3.445395 -1.3720687 -18984.482 -18984.482 -18984.482 -18984.482 0 0 5.4364268e-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: 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 = -1.37206867948748 eV/atom Lattice spacing in x,y,z = 3.4173 3.4173 3.4173 Created orthogonal box = (0 0 0) to (3.4173 3.4173 3.4173) 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 = 10.2073 ghost atom cutoff = 10.2073 binsize = 5.10366, 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 3.417299 0 3.417299 0 3.417299 -1.3826804 -15165.038 -15165.038 -15165.038 -15165.038 0 0 -5.5716222e-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: 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 = -1.38268042238686 eV/atom Lattice spacing in x,y,z = 3.39056 3.39056 3.39056 Created orthogonal box = (0 0 0) to (3.39056 3.39056 3.39056) 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 = 10.2073 ghost atom cutoff = 10.2073 binsize = 5.10366, 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 3.39056 0 3.39056 0 3.39056 -1.3902803 -10919.939 -10919.939 -10919.939 -10919.939 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: 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 = -1.39028032273113 eV/atom Lattice spacing in x,y,z = 3.36505 3.36505 3.36505 Created orthogonal box = (0 0 0) to (3.36505 3.36505 3.36505) 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 = 10.2073 ghost atom cutoff = 10.2073 binsize = 5.10366, 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 3.365053 0 3.365053 0 3.365053 -1.394991 -6250.9314 -6250.9314 -6250.9314 -6250.9314 0 0 -5.8351883e-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: 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 = -1.39499097763809 eV/atom Lattice spacing in x,y,z = 3.34067 3.34067 3.34067 Created orthogonal box = (0 0 0) to (3.34067 3.34067 3.34067) 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 = 10.2073 ghost atom cutoff = 10.2073 binsize = 5.10366, 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 3.340669 0 3.340669 0 3.340669 -1.3977465 -5172.3334 -5172.3334 -5172.3334 -5172.3334 0 0 3.7274367e-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: 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 = -1.39774649272088 eV/atom Lattice spacing in x,y,z = 3.31731 3.31731 3.31731 Created orthogonal box = (0 0 0) to (3.31731 3.31731 3.31731) 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 = 10.2073 ghost atom cutoff = 10.2073 binsize = 5.10366, 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 3.317314 0 3.317314 0 3.317314 -1.399028 0.054808643 0.054808643 0.054808643 0.054808643 0 0 -3.0453756e-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: 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 = -1.39902801052613 eV/atom Lattice spacing in x,y,z = 3.30141 3.30141 3.30141 Created orthogonal box = (0 0 0) to (3.30141 3.30141 3.30141) 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 = 10.2073 ghost atom cutoff = 10.2073 binsize = 5.10366, 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 3.301415 0 3.301415 0 3.301415 -1.398403 3892.5506 3892.5506 3892.5506 3892.5506 0 0 -5.4067749e-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: 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 = -1.39840297912774 eV/atom Lattice spacing in x,y,z = 3.28468 3.28468 3.28468 Created orthogonal box = (0 0 0) to (3.28468 3.28468 3.28468) 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 = 10.2073 ghost atom cutoff = 10.2073 binsize = 5.10366, 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 3.284681 0 3.284681 0 3.284681 -1.3963365 8339.9937 8339.9937 8339.9937 8339.9937 0 0 -2.3527852e-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: 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 = -1.39633654055528 eV/atom Lattice spacing in x,y,z = 3.26702 3.26702 3.26702 Created orthogonal box = (0 0 0) to (3.26702 3.26702 3.26702) 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 = 10.2073 ghost atom cutoff = 10.2073 binsize = 5.10366, 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 3.267021 0 3.267021 0 3.267021 -1.392485 13450.839 13450.839 13450.839 13450.839 0 0 4.7822919e-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: 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 = -1.39248498973166 eV/atom Lattice spacing in x,y,z = 3.24833 3.24833 3.24833 Created orthogonal box = (0 0 0) to (3.24833 3.24833 3.24833) 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 = 10.2073 ghost atom cutoff = 10.2073 binsize = 5.10366, 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 3.248326 0 3.248326 0 3.248326 -1.3864086 19362.772 19362.772 19362.772 19362.772 0 0 -7.2980074e-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: 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 = -1.38640860219554 eV/atom Lattice spacing in x,y,z = 3.22847 3.22847 3.22847 Created orthogonal box = (0 0 0) to (3.22847 3.22847 3.22847) 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 = 10.2073 ghost atom cutoff = 10.2073 binsize = 5.10366, 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 3.228467 0 3.228467 0 3.228467 -1.3775384 26252.107 26252.107 26252.107 26252.107 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: 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 = -1.3775383501917 eV/atom Lattice spacing in x,y,z = 3.20729 3.20729 3.20729 Created orthogonal box = (0 0 0) to (3.20729 3.20729 3.20729) 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 = 10.2073 ghost atom cutoff = 10.2073 binsize = 5.10366, 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 3.20729 0 3.20729 0 3.20729 -1.3651285 34347.816 34347.816 34347.816 34347.816 0 0 -1.263622e-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 = -1.3651284535464 eV/atom Lattice spacing in x,y,z = 3.18461 3.18461 3.18461 Created orthogonal box = (0 0 0) to (3.18461 3.18461 3.18461) 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 = 10.2073 ghost atom cutoff = 10.2073 binsize = 5.10366, 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 3.184606 0 3.184606 0 3.184606 -1.3481846 43953.457 43953.457 43953.457 43953.457 0 0 -1.2047627e-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 = -1.34818463474572 eV/atom Lattice spacing in x,y,z = 3.16018 3.16018 3.16018 Created orthogonal box = (0 0 0) to (3.16018 3.16018 3.16018) 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 = 10.2073 ghost atom cutoff = 10.2073 binsize = 5.10366, 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 3.160185 0 3.160185 0 3.160185 -1.3253615 55477.028 55477.028 55477.028 55477.028 0 0 1.4971041e-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 = -1.32536146544849 eV/atom Lattice spacing in x,y,z = 3.13374 3.13374 3.13374 Created orthogonal box = (0 0 0) to (3.13374 3.13374 3.13374) 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 = 10.2073 ghost atom cutoff = 10.2073 binsize = 5.10366, 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 3.133739 0 3.133739 0 3.133739 -1.2947991 69480.608 69480.608 69480.608 69480.608 0 0 -1.8062678e-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 = -1.29479909805592 eV/atom Lattice spacing in x,y,z = 3.1049 3.1049 3.1049 Created orthogonal box = (0 0 0) to (3.1049 3.1049 3.1049) 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 = 10.2073 ghost atom cutoff = 10.2073 binsize = 5.10366, 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 3.104901 0 3.104901 0 3.104901 -1.2538649 86758.551 86758.551 86758.551 86758.551 0 0 -1.857066e-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 = -1.25386494105816 eV/atom Lattice spacing in x,y,z = 3.0732 3.0732 3.0732 Created orthogonal box = (0 0 0) to (3.0732 3.0732 3.0732) 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 = 10.2073 ghost atom cutoff = 10.2073 binsize = 5.10366, 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 3.073196 0 3.073196 0 3.073196 -1.1987317 108465.91 108465.91 108465.91 108465.91 0 0 -3.8302739e-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: 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 = -1.19873174520314 eV/atom Lattice spacing in x,y,z = 3.03799 3.03799 3.03799 Created orthogonal box = (0 0 0) to (3.03799 3.03799 3.03799) 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 = 10.2073 ghost atom cutoff = 10.2073 binsize = 5.10366, 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 3.037988 0 3.037988 0 3.037988 -1.1236372 136347.57 136347.57 136347.57 136347.57 0 0 3.1719945e-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: 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 = -1.12363717307511 eV/atom Lattice spacing in x,y,z = 2.99841 2.99841 2.99841 Created orthogonal box = (0 0 0) to (2.99841 2.99841 2.99841) 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 = 10.2073 ghost atom cutoff = 10.2073 binsize = 5.10366, 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 2.998408 0 2.998408 0 2.998408 -1.0195647 173149.83 173149.83 173149.83 173149.83 0 0 -4.1240927e-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: 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 = -1.01956467300241 eV/atom Lattice spacing in x,y,z = 2.95321 2.95321 2.95321 Created orthogonal box = (0 0 0) to (2.95321 2.95321 2.95321) 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 = 10.2073 ghost atom cutoff = 10.2073 binsize = 5.10366, 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 2.953213 0 2.953213 0 2.953213 -0.87165009 223445.89 223445.89 223445.89 223445.89 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: 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 = -0.871650092836808 eV/atom Lattice spacing in x,y,z = 2.90054 2.90054 2.90054 Created orthogonal box = (0 0 0) to (2.90054 2.90054 2.90054) 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 = 10.2073 ghost atom cutoff = 10.2073 binsize = 5.10366, 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 2.900543 0 2.900543 0 2.900543 -0.65381587 292398.27 292398.27 292398.27 292398.27 0 0 1.1389448e-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: 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 = -0.653815865045915 eV/atom Lattice spacing in x,y,z = 2.83743 2.83743 2.83743 Created orthogonal box = (0 0 0) to (2.83743 2.83743 2.83743) 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 = 10.2073 ghost atom cutoff = 10.2073 binsize = 5.10366, 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 2.837425 0 2.837425 0 2.837425 -0.3191427 401129.97 401129.97 401129.97 401129.97 0 0 2.43331e-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: 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 = -0.319142701200499 eV/atom Lattice spacing in x,y,z = 2.75866 2.75866 2.75866 Created orthogonal box = (0 0 0) to (2.75866 2.75866 2.75866) 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 = 10.2073 ghost atom cutoff = 10.2073 binsize = 5.10366, 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 2.758662 0 2.758662 0 2.758662 0.2422996 582685.26 582685.26 582685.26 582685.26 0 0 1.5886432e-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: 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 = 0.242299598344964 eV/atom Lattice spacing in x,y,z = 2.65385 2.65385 2.65385 Created orthogonal box = (0 0 0) to (2.65385 2.65385 2.65385) 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 = 10.2073 ghost atom cutoff = 10.2073 binsize = 5.10366, 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 2.65385 0 2.65385 0 2.65385 1.2996422 921431.93 921431.93 921431.93 921431.93 0 0 -1.4870018e-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: 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 = 1.29964221561504 eV/atom Total wall time: 0:00:01