LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 6.27469 6.27469 6.27469 Created orthogonal box = (0 0 0) to (6.27469 6.27469 6.27469) 1 by 1 by 1 MPI processor grid Created 4 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) WARNING: KIM Model does not provide `particleVirial'; virial per atom will be zero (../pair_kim.cpp:1068) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4586 ghost atom cutoff = 6.4586 binsize = 3.2293, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.268 | 4.268 | 4.268 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 6.27469 0 6.27469 0 6.27469 -0.00024865157 -329.35116 -329.35116 -329.35116 -329.35116 1.4062865e-14 0 1.1250292e-14 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66 ave 66 max 66 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66 Ave neighs/atom = 16.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -6.21628921544795e-05 eV/atom Lattice spacing in x,y,z = 5.85426 5.85426 5.85426 Created orthogonal box = (0 0 0) to (5.85426 5.85426 5.85426) 1 by 1 by 1 MPI processor grid Created 4 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) WARNING: KIM Model does not provide `particleVirial'; virial per atom will be zero (../pair_kim.cpp:1068) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4586 ghost atom cutoff = 6.4586 binsize = 3.2293, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.268 | 4.268 | 4.268 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 5.854262 0 5.854262 0 5.854262 -0.78650185 -80343.836 -80343.836 -80343.836 -80343.836 -3.5462073e-12 0 -1.7731036e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66 ave 66 max 66 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66 Ave neighs/atom = 16.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.196625462306769 eV/atom Lattice spacing in x,y,z = 5.5937 5.5937 5.5937 Created orthogonal box = (0 0 0) to (5.5937 5.5937 5.5937) 1 by 1 by 1 MPI processor grid Created 4 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) WARNING: KIM Model does not provide `particleVirial'; virial per atom will be zero (../pair_kim.cpp:1068) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4586 ghost atom cutoff = 6.4586 binsize = 3.2293, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.268 | 4.268 | 4.268 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 5.593698 0 5.593698 0 5.593698 -2.468353 -113699.18 -113699.18 -113699.18 -113699.18 4.0652151e-12 0 0 Loop time of 0 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66 ave 66 max 66 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66 Ave neighs/atom = 16.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.61708823964075 eV/atom Lattice spacing in x,y,z = 5.40438 5.40438 5.40438 Created orthogonal box = (0 0 0) to (5.40438 5.40438 5.40438) 1 by 1 by 1 MPI processor grid Created 4 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) WARNING: KIM Model does not provide `particleVirial'; virial per atom will be zero (../pair_kim.cpp:1068) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4586 ghost atom cutoff = 6.4586 binsize = 3.2293, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.268 | 4.268 | 4.268 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 5.404384 0 5.404384 0 5.404384 -3.5100404 -76430.767 -76430.767 -76430.767 -76430.767 -2.817228e-12 -2.2537824e-12 -2.2537824e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66 ave 66 max 66 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66 Ave neighs/atom = 16.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.877510102386102 eV/atom Lattice spacing in x,y,z = 5.25561 5.25561 5.25561 Created orthogonal box = (0 0 0) to (5.25561 5.25561 5.25561) 1 by 1 by 1 MPI processor grid Created 4 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) WARNING: KIM Model does not provide `particleVirial'; virial per atom will be zero (../pair_kim.cpp:1068) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4586 ghost atom cutoff = 6.4586 binsize = 3.2293, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.268 | 4.268 | 4.268 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 5.255606 0 5.255606 0 5.255606 -4.1262664 -90816.962 -90816.962 -90816.962 -90816.962 0 0 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162 ave 162 max 162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162 Ave neighs/atom = 40.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -1.03156659343096 eV/atom Lattice spacing in x,y,z = 5.13303 5.13303 5.13303 Created orthogonal box = (0 0 0) to (5.13303 5.13303 5.13303) 1 by 1 by 1 MPI processor grid Created 4 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) WARNING: KIM Model does not provide `particleVirial'; virial per atom will be zero (../pair_kim.cpp:1068) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4586 ghost atom cutoff = 6.4586 binsize = 3.2293, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.268 | 4.268 | 4.268 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 5.13303 0 5.13303 0 5.13303 -4.8673239 -158040.54 -158040.54 -158040.54 -158040.54 5.2608894e-12 0 0 Loop time of 0 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162 ave 162 max 162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162 Ave neighs/atom = 40.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -1.21683097936396 eV/atom Lattice spacing in x,y,z = 5.02879 5.02879 5.02879 Created orthogonal box = (0 0 0) to (5.02879 5.02879 5.02879) 1 by 1 by 1 MPI processor grid Created 4 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) WARNING: KIM Model does not provide `particleVirial'; virial per atom will be zero (../pair_kim.cpp:1068) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4586 ghost atom cutoff = 6.4586 binsize = 3.2293, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.268 | 4.268 | 4.268 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 5.028794 0 5.028794 0 5.028794 -5.900007 -256631.75 -256631.75 -256631.75 -256631.75 -4.1961432e-12 -5.5948577e-12 -5.5948577e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162 ave 162 max 162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162 Ave neighs/atom = 40.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -1.47500176109037 eV/atom Lattice spacing in x,y,z = 4.93812 4.93812 4.93812 Created orthogonal box = (0 0 0) to (4.93812 4.93812 4.93812) 1 by 1 by 1 MPI processor grid Created 4 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) WARNING: KIM Model does not provide `particleVirial'; virial per atom will be zero (../pair_kim.cpp:1068) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4586 ghost atom cutoff = 6.4586 binsize = 3.2293, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.268 | 4.268 | 4.268 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 4.938117 0 4.938117 0 4.938117 -7.070887 -281186.23 -281186.23 -281186.23 -281186.23 0 0 0 Loop time of 0 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162 ave 162 max 162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162 Ave neighs/atom = 40.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -1.76772175340825 eV/atom Lattice spacing in x,y,z = 4.85787 4.85787 4.85787 Created orthogonal box = (0 0 0) to (4.85787 4.85787 4.85787) 1 by 1 by 1 MPI processor grid Created 4 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) WARNING: KIM Model does not provide `particleVirial'; virial per atom will be zero (../pair_kim.cpp:1068) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4586 ghost atom cutoff = 6.4586 binsize = 3.2293, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.268 | 4.268 | 4.268 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 4.857875 0 4.857875 0 4.857875 -9.0204443 -940028.09 -940028.09 -940028.09 -940028.09 -1.8619278e-11 -2.4825703e-11 0 Loop time of 0 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162 ave 162 max 162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162 Ave neighs/atom = 40.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -2.25511108597409 eV/atom Lattice spacing in x,y,z = 4.78591 4.78591 4.78591 Created orthogonal box = (0 0 0) to (4.78591 4.78591 4.78591) 1 by 1 by 1 MPI processor grid Created 4 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) WARNING: KIM Model does not provide `particleVirial'; virial per atom will be zero (../pair_kim.cpp:1068) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4586 ghost atom cutoff = 6.4586 binsize = 3.2293, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.268 | 4.268 | 4.268 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 4.785912 0 4.785912 0 4.785912 -12.516219 -1251910.4 -1251910.4 -1251910.4 -1251910.4 5.8415616e-11 2.5962496e-11 5.1924992e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162 ave 162 max 162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162 Ave neighs/atom = 40.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.12905476593463 eV/atom Lattice spacing in x,y,z = 4.72068 4.72068 4.72068 Created orthogonal box = (0 0 0) to (4.72068 4.72068 4.72068) 1 by 1 by 1 MPI processor grid Created 4 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) WARNING: KIM Model does not provide `particleVirial'; virial per atom will be zero (../pair_kim.cpp:1068) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4586 ghost atom cutoff = 6.4586 binsize = 3.2293, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.268 | 4.268 | 4.268 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 4.720678 0 4.720678 0 4.720678 -16.167814 -1375243.8 -1375243.8 -1375243.8 -1375243.8 4.0580622e-11 0 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162 ave 162 max 162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162 Ave neighs/atom = 40.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -4.04195338505242 eV/atom Lattice spacing in x,y,z = 4.66102 4.66102 4.66102 Created orthogonal box = (0 0 0) to (4.66102 4.66102 4.66102) 1 by 1 by 1 MPI processor grid Created 4 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) WARNING: KIM Model does not provide `particleVirial'; virial per atom will be zero (../pair_kim.cpp:1068) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4586 ghost atom cutoff = 6.4586 binsize = 3.2293, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.268 | 4.268 | 4.268 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 4.661022 0 4.661022 0 4.661022 -19.586153 -1386127.5 -1386127.5 -1386127.5 -1386127.5 7.0264688e-12 0 2.8105875e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162 ave 162 max 162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162 Ave neighs/atom = 40.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -4.8965383140382 eV/atom Lattice spacing in x,y,z = 4.60606 4.60606 4.60606 Created orthogonal box = (0 0 0) to (4.60606 4.60606 4.60606) 1 by 1 by 1 MPI processor grid Created 4 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) WARNING: KIM Model does not provide `particleVirial'; virial per atom will be zero (../pair_kim.cpp:1068) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4586 ghost atom cutoff = 6.4586 binsize = 3.2293, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.268 | 4.268 | 4.268 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 4.606064 0 4.606064 0 4.606064 -22.498594 -1230258.1 -1230258.1 -1230258.1 -1230258.1 -5.8247952e-11 0 0 Loop time of 0 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162 ave 162 max 162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162 Ave neighs/atom = 40.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -5.62464855219115 eV/atom Lattice spacing in x,y,z = 4.55512 4.55512 4.55512 Created orthogonal box = (0 0 0) to (4.55512 4.55512 4.55512) 1 by 1 by 1 MPI processor grid Created 4 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) WARNING: KIM Model does not provide `particleVirial'; virial per atom will be zero (../pair_kim.cpp:1068) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4586 ghost atom cutoff = 6.4586 binsize = 3.2293, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.268 | 4.268 | 4.268 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 4.555119 0 4.555119 0 4.555119 -24.781991 -1051508.9 -1051508.9 -1051508.9 -1051508.9 1.1292046e-11 1.5056062e-11 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210 ave 210 max 210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210 Ave neighs/atom = 52.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -6.19549775557235 eV/atom Lattice spacing in x,y,z = 4.50764 4.50764 4.50764 Created orthogonal box = (0 0 0) to (4.50764 4.50764 4.50764) 1 by 1 by 1 MPI processor grid Created 4 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) WARNING: KIM Model does not provide `particleVirial'; virial per atom will be zero (../pair_kim.cpp:1068) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4586 ghost atom cutoff = 6.4586 binsize = 3.2293, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.268 | 4.268 | 4.268 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 4.507639 0 4.507639 0 4.507639 -26.559506 -898923.12 -898923.12 -898923.12 -898923.12 -7.7684289e-12 0 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210 ave 210 max 210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210 Ave neighs/atom = 52.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -6.6398764931734 eV/atom Lattice spacing in x,y,z = 4.46318 4.46318 4.46318 Created orthogonal box = (0 0 0) to (4.46318 4.46318 4.46318) 1 by 1 by 1 MPI processor grid Created 4 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) WARNING: KIM Model does not provide `particleVirial'; virial per atom will be zero (../pair_kim.cpp:1068) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4586 ghost atom cutoff = 6.4586 binsize = 3.2293, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.268 | 4.268 | 4.268 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 4.463183 0 4.463183 0 4.463183 -27.961546 -779320.95 -779320.95 -779320.95 -779320.95 -4.0014418e-12 0 -1.6005767e-11 Loop time of 0 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210 ave 210 max 210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210 Ave neighs/atom = 52.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -6.99038644176475 eV/atom Lattice spacing in x,y,z = 4.42139 4.42139 4.42139 Created orthogonal box = (0 0 0) to (4.42139 4.42139 4.42139) 1 by 1 by 1 MPI processor grid Created 4 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) WARNING: KIM Model does not provide `particleVirial'; virial per atom will be zero (../pair_kim.cpp:1068) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4586 ghost atom cutoff = 6.4586 binsize = 3.2293, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.268 | 4.268 | 4.268 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 4.42139 0 4.42139 0 4.42139 -29.092338 -683231.37 -683231.37 -683231.37 -683231.37 -3.2927905e-11 8.2319762e-12 8.2319762e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210 ave 210 max 210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210 Ave neighs/atom = 52.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -7.27308453193225 eV/atom Lattice spacing in x,y,z = 4.38196 4.38196 4.38196 Created orthogonal box = (0 0 0) to (4.38196 4.38196 4.38196) 1 by 1 by 1 MPI processor grid Created 4 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) WARNING: KIM Model does not provide `particleVirial'; virial per atom will be zero (../pair_kim.cpp:1068) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4586 ghost atom cutoff = 6.4586 binsize = 3.2293, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.268 | 4.268 | 4.268 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 4.381958 0 4.381958 0 4.381958 -29.992677 -572379.98 -572379.98 -572379.98 -572379.98 -2.5368641e-11 0 0 Loop time of 0 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210 ave 210 max 210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210 Ave neighs/atom = 52.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -7.49816933271943 eV/atom Lattice spacing in x,y,z = 4.34463 4.34463 4.34463 Created orthogonal box = (0 0 0) to (4.34463 4.34463 4.34463) 1 by 1 by 1 MPI processor grid Created 4 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) WARNING: KIM Model does not provide `particleVirial'; virial per atom will be zero (../pair_kim.cpp:1068) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4586 ghost atom cutoff = 6.4586 binsize = 3.2293, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.268 | 4.268 | 4.268 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 4.344634 0 4.344634 0 4.344634 -30.678668 -457664.98 -457664.98 -457664.98 -457664.98 4.3380144e-12 8.6760289e-12 8.6760289e-12 Loop time of 0 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210 ave 210 max 210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210 Ave neighs/atom = 52.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -7.66966697886433 eV/atom Lattice spacing in x,y,z = 4.30921 4.30921 4.30921 Created orthogonal box = (0 0 0) to (4.30921 4.30921 4.30921) 1 by 1 by 1 MPI processor grid Created 4 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) WARNING: KIM Model does not provide `particleVirial'; virial per atom will be zero (../pair_kim.cpp:1068) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4586 ghost atom cutoff = 6.4586 binsize = 3.2293, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.268 | 4.268 | 4.268 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 4.309205 0 4.309205 0 4.309205 -31.178706 -347437.79 -347437.79 -347437.79 -347437.79 2.2229471e-12 8.8917883e-12 0 Loop time of 0 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210 ave 210 max 210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210 Ave neighs/atom = 52.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -7.79467661849287 eV/atom Lattice spacing in x,y,z = 4.27549 4.27549 4.27549 Created orthogonal box = (0 0 0) to (4.27549 4.27549 4.27549) 1 by 1 by 1 MPI processor grid Created 4 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) WARNING: KIM Model does not provide `particleVirial'; virial per atom will be zero (../pair_kim.cpp:1068) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4586 ghost atom cutoff = 6.4586 binsize = 3.2293, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.27 | 4.27 | 4.27 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 4.275487 0 4.275487 0 4.275487 -31.523154 -245161.87 -245161.87 -245161.87 -245161.87 6.8278673e-12 0 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210 ave 210 max 210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210 Ave neighs/atom = 52.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -7.8807885321416 eV/atom Lattice spacing in x,y,z = 4.24332 4.24332 4.24332 Created orthogonal box = (0 0 0) to (4.24332 4.24332 4.24332) 1 by 1 by 1 MPI processor grid Created 4 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) WARNING: KIM Model does not provide `particleVirial'; virial per atom will be zero (../pair_kim.cpp:1068) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4586 ghost atom cutoff = 6.4586 binsize = 3.2293, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.27 | 4.27 | 4.27 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 4.243322 0 4.243322 0 4.243322 -31.739768 -151874.24 -151874.24 -151874.24 -151874.24 -1.746079e-12 -3.492158e-12 -3.492158e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210 ave 210 max 210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210 Ave neighs/atom = 52.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -7.9349419510162 eV/atom Lattice spacing in x,y,z = 4.21258 4.21258 4.21258 Created orthogonal box = (0 0 0) to (4.21258 4.21258 4.21258) 1 by 1 by 1 MPI processor grid Created 4 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) WARNING: KIM Model does not provide `particleVirial'; virial per atom will be zero (../pair_kim.cpp:1068) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4586 ghost atom cutoff = 6.4586 binsize = 3.2293, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.27 | 4.27 | 4.27 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 4.212575 0 4.212575 0 4.212575 -31.852281 -67375.107 -67375.107 -67375.107 -67375.107 7.528747e-13 -2.0634344e-12 -2.0634344e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210 ave 210 max 210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210 Ave neighs/atom = 52.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -7.96307037050355 eV/atom Lattice spacing in x,y,z = 4.18312 4.18312 4.18312 Created orthogonal box = (0 0 0) to (4.18312 4.18312 4.18312) 1 by 1 by 1 MPI processor grid Created 4 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) WARNING: KIM Model does not provide `particleVirial'; virial per atom will be zero (../pair_kim.cpp:1068) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4586 ghost atom cutoff = 6.4586 binsize = 3.2293, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.27 | 4.27 | 4.27 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 4.183124 0 4.183124 0 4.183124 -31.883442 0.19461037 0.19461037 0.19461037 0.19461037 -1.8225508e-12 -6.0751692e-13 -6.0751692e-13 Loop time of 0 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210 ave 210 max 210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210 Ave neighs/atom = 52.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -7.97086061533055 eV/atom Lattice spacing in x,y,z = 4.16308 4.16308 4.16308 Created orthogonal box = (0 0 0) to (4.16308 4.16308 4.16308) 1 by 1 by 1 MPI processor grid Created 4 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) WARNING: KIM Model does not provide `particleVirial'; virial per atom will be zero (../pair_kim.cpp:1068) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4586 ghost atom cutoff = 6.4586 binsize = 3.2293, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.27 | 4.27 | 4.27 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 4.163075 0 4.163075 0 4.163075 -31.871597 34918.911 34918.911 34918.911 34918.911 -1.232673e-12 -1.232673e-12 -1.232673e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210 ave 210 max 210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210 Ave neighs/atom = 52.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -7.96789917901307 eV/atom Lattice spacing in x,y,z = 4.14197 4.14197 4.14197 Created orthogonal box = (0 0 0) to (4.14197 4.14197 4.14197) 1 by 1 by 1 MPI processor grid Created 4 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) WARNING: KIM Model does not provide `particleVirial'; virial per atom will be zero (../pair_kim.cpp:1068) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4586 ghost atom cutoff = 6.4586 binsize = 3.2293, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.27 | 4.27 | 4.27 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 4.141974 0 4.141974 0 4.141974 -31.837407 64601.254 64601.254 64601.254 64601.254 -3.1290211e-12 1.2516084e-12 1.2516084e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210 ave 210 max 210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210 Ave neighs/atom = 52.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -7.9593516718241 eV/atom Lattice spacing in x,y,z = 4.1197 4.1197 4.1197 Created orthogonal box = (0 0 0) to (4.1197 4.1197 4.1197) 1 by 1 by 1 MPI processor grid Created 4 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) WARNING: KIM Model does not provide `particleVirial'; virial per atom will be zero (../pair_kim.cpp:1068) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4586 ghost atom cutoff = 6.4586 binsize = 3.2293, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.27 | 4.27 | 4.27 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 4.119705 0 4.119705 0 4.119705 -31.781928 90538.863 90538.863 90538.863 90538.863 0 0 0 Loop time of 0 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210 ave 210 max 210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210 Ave neighs/atom = 52.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -7.9454819004474 eV/atom Lattice spacing in x,y,z = 4.09613 4.09613 4.09613 Created orthogonal box = (0 0 0) to (4.09613 4.09613 4.09613) 1 by 1 by 1 MPI processor grid Created 4 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) WARNING: KIM Model does not provide `particleVirial'; virial per atom will be zero (../pair_kim.cpp:1068) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4586 ghost atom cutoff = 6.4586 binsize = 3.2293, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.27 | 4.27 | 4.27 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 4.096131 0 4.096131 0 4.096131 -31.705886 112862.31 112862.31 112862.31 112862.31 -1.2941037e-12 0 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210 ave 210 max 210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210 Ave neighs/atom = 52.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -7.92647148538337 eV/atom Lattice spacing in x,y,z = 4.07109 4.07109 4.07109 Created orthogonal box = (0 0 0) to (4.07109 4.07109 4.07109) 1 by 1 by 1 MPI processor grid Created 4 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) WARNING: KIM Model does not provide `particleVirial'; virial per atom will be zero (../pair_kim.cpp:1068) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4586 ghost atom cutoff = 6.4586 binsize = 3.2293, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.27 | 4.27 | 4.27 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 4.071089 0 4.071089 0 4.071089 -31.609998 131654.28 131654.28 131654.28 131654.28 -2.6362634e-12 2.6362634e-12 2.6362634e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306 Ave neighs/atom = 76.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -7.9024996071458 eV/atom Lattice spacing in x,y,z = 4.04438 4.04438 4.04438 Created orthogonal box = (0 0 0) to (4.04438 4.04438 4.04438) 1 by 1 by 1 MPI processor grid Created 4 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) WARNING: KIM Model does not provide `particleVirial'; virial per atom will be zero (../pair_kim.cpp:1068) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4586 ghost atom cutoff = 6.4586 binsize = 3.2293, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.27 | 4.27 | 4.27 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 4.044384 0 4.044384 0 4.044384 -31.495005 147131.78 147131.78 147131.78 147131.78 -9.410907e-12 -1.0755322e-11 -1.0755322e-11 Loop time of 0 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306 Ave neighs/atom = 76.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -7.8737511978046 eV/atom Lattice spacing in x,y,z = 4.01578 4.01578 4.01578 Created orthogonal box = (0 0 0) to (4.01578 4.01578 4.01578) 1 by 1 by 1 MPI processor grid Created 4 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) WARNING: KIM Model does not provide `particleVirial'; virial per atom will be zero (../pair_kim.cpp:1068) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4586 ghost atom cutoff = 6.4586 binsize = 3.2293, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.27 | 4.27 | 4.27 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 4.01578 0 4.01578 0 4.01578 -31.358167 169548 169548 169548 169548 -5.4933952e-12 -5.4933952e-12 -1.098679e-11 Loop time of 1.19209e-06 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306 Ave neighs/atom = 76.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -7.83954174539615 eV/atom Lattice spacing in x,y,z = 3.98498 3.98498 3.98498 Created orthogonal box = (0 0 0) to (3.98498 3.98498 3.98498) 1 by 1 by 1 MPI processor grid Created 4 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) WARNING: KIM Model does not provide `particleVirial'; virial per atom will be zero (../pair_kim.cpp:1068) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4586 ghost atom cutoff = 6.4586 binsize = 3.2293, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.27 | 4.27 | 4.27 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 3.984985 0 3.984985 0 3.984985 -31.185203 208043.39 208043.39 208043.39 208043.39 8.4326052e-12 0 0 Loop time of 0 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306 Ave neighs/atom = 76.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -7.7963008641275 eV/atom Lattice spacing in x,y,z = 3.95164 3.95164 3.95164 Created orthogonal box = (0 0 0) to (3.95164 3.95164 3.95164) 1 by 1 by 1 MPI processor grid Created 4 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) WARNING: KIM Model does not provide `particleVirial'; virial per atom will be zero (../pair_kim.cpp:1068) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4586 ghost atom cutoff = 6.4586 binsize = 3.2293, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.27 | 4.27 | 4.27 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 3.951637 0 3.951637 0 3.951637 -30.952717 268371.95 268371.95 268371.95 268371.95 -2.8826337e-12 -5.7652674e-12 -5.7652674e-12 Loop time of 1.19209e-06 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306 Ave neighs/atom = 76.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -7.73817918729573 eV/atom Lattice spacing in x,y,z = 3.91527 3.91527 3.91527 Created orthogonal box = (0 0 0) to (3.91527 3.91527 3.91527) 1 by 1 by 1 MPI processor grid Created 4 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) WARNING: KIM Model does not provide `particleVirial'; virial per atom will be zero (../pair_kim.cpp:1068) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4586 ghost atom cutoff = 6.4586 binsize = 3.2293, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.27 | 4.27 | 4.27 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 3.915273 0 3.915273 0 3.915273 -30.625018 358425.62 358425.62 358425.62 358425.62 -2.9637014e-12 0 0 Loop time of 0 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306 Ave neighs/atom = 76.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -7.6562545161174 eV/atom Lattice spacing in x,y,z = 3.87529 3.87529 3.87529 Created orthogonal box = (0 0 0) to (3.87529 3.87529 3.87529) 1 by 1 by 1 MPI processor grid Created 4 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) WARNING: KIM Model does not provide `particleVirial'; virial per atom will be zero (../pair_kim.cpp:1068) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4586 ghost atom cutoff = 6.4586 binsize = 3.2293, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.27 | 4.27 | 4.27 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 3.875292 0 3.875292 0 3.875292 -30.147077 489329.53 489329.53 489329.53 489329.53 9.1691388e-12 1.2225518e-11 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306 Ave neighs/atom = 76.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -7.53676912980583 eV/atom Lattice spacing in x,y,z = 3.8309 3.8309 3.8309 Created orthogonal box = (0 0 0) to (3.8309 3.8309 3.8309) 1 by 1 by 1 MPI processor grid Created 4 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) WARNING: KIM Model does not provide `particleVirial'; virial per atom will be zero (../pair_kim.cpp:1068) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4586 ghost atom cutoff = 6.4586 binsize = 3.2293, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.27 | 4.27 | 4.27 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 3.830896 0 3.830896 0 3.830896 -29.435505 667056.04 667056.04 667056.04 667056.04 9.491629e-12 2.5311011e-11 2.5311011e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306 Ave neighs/atom = 76.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -7.35887635883638 eV/atom Lattice spacing in x,y,z = 3.78099 3.78099 3.78099 Created orthogonal box = (0 0 0) to (3.78099 3.78099 3.78099) 1 by 1 by 1 MPI processor grid Created 4 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) WARNING: KIM Model does not provide `particleVirial'; virial per atom will be zero (../pair_kim.cpp:1068) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4586 ghost atom cutoff = 6.4586 binsize = 3.2293, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.27 | 4.27 | 4.27 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 3.780986 0 3.780986 0 3.780986 -28.396703 867522.58 867522.58 867522.58 867522.58 1.3163318e-11 -2.6326636e-11 -2.6326636e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306 Ave neighs/atom = 76.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -7.09917566988765 eV/atom Lattice spacing in x,y,z = 3.72399 3.72399 3.72399 Created orthogonal box = (0 0 0) to (3.72399 3.72399 3.72399) 1 by 1 by 1 MPI processor grid Created 4 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) WARNING: KIM Model does not provide `particleVirial'; virial per atom will be zero (../pair_kim.cpp:1068) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4586 ghost atom cutoff = 6.4586 binsize = 3.2293, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.27 | 4.27 | 4.27 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 3.723995 0 3.723995 0 3.723995 -26.926687 1088743.3 1088743.3 1088743.3 1088743.3 0 -1.3776957e-11 -1.3776957e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 338 ave 338 max 338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 338 Ave neighs/atom = 84.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -6.73167178287015 eV/atom Lattice spacing in x,y,z = 3.65758 3.65758 3.65758 Created orthogonal box = (0 0 0) to (3.65758 3.65758 3.65758) 1 by 1 by 1 MPI processor grid Created 4 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) WARNING: KIM Model does not provide `particleVirial'; virial per atom will be zero (../pair_kim.cpp:1068) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4586 ghost atom cutoff = 6.4586 binsize = 3.2293, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.27 | 4.27 | 4.27 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 3.657578 0 3.657578 0 3.657578 -24.872594 1335728.3 1335728.3 1335728.3 1335728.3 1.4541185e-11 -1.4541185e-11 -1.4541185e-11 Loop time of 0 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 338 ave 338 max 338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 338 Ave neighs/atom = 84.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -6.21814848896298 eV/atom Lattice spacing in x,y,z = 3.57799 3.57799 3.57799 Created orthogonal box = (0 0 0) to (3.57799 3.57799 3.57799) 1 by 1 by 1 MPI processor grid Created 4 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) WARNING: KIM Model does not provide `particleVirial'; virial per atom will be zero (../pair_kim.cpp:1068) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4586 ghost atom cutoff = 6.4586 binsize = 3.2293, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.27 | 4.27 | 4.27 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 3.577987 0 3.577987 0 3.577987 -22.016932 1568402.6 1568402.6 1568402.6 1568402.6 -1.3009156e-10 4.4840328e-11 -3.3797108e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 338 ave 338 max 338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 338 Ave neighs/atom = 84.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -5.50423305234558 eV/atom Lattice spacing in x,y,z = 3.47867 3.47867 3.47867 Created orthogonal box = (0 0 0) to (3.47867 3.47867 3.47867) 1 by 1 by 1 MPI processor grid Created 4 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) WARNING: KIM Model does not provide `particleVirial'; virial per atom will be zero (../pair_kim.cpp:1068) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4586 ghost atom cutoff = 6.4586 binsize = 3.2293, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.27 | 4.27 | 4.27 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 3.478667 0 3.478667 0 3.478667 -18.136919 1815998.4 1815998.4 1815998.4 1815998.4 -4.6480918e-11 4.8065495e-11 -1.0827941e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 338 ave 338 max 338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 338 Ave neighs/atom = 84.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -4.5342297933285 eV/atom Lattice spacing in x,y,z = 3.3465 3.3465 3.3465 Created orthogonal box = (0 0 0) to (3.3465 3.3465 3.3465) 1 by 1 by 1 MPI processor grid Created 4 atoms WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) WARNING: KIM Model does not provide `particleVirial'; virial per atom will be zero (../pair_kim.cpp:1068) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4586 ghost atom cutoff = 6.4586 binsize = 3.2293, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.27 | 4.27 | 4.27 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 3.3465 0 3.3465 0 3.3465 -12.231546 2345832.7 2345832.7 2345832.7 2345832.7 4.7462226e-11 1.7798335e-11 3.7376503e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 530 ave 530 max 530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530 Ave neighs/atom = 132.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.05788647043263 eV/atom Total wall time: 0:00:17 Using Ta potential atomic number is: 73.000000000000000 Using Ta potential atomic number is: 73.000000000000000 Using Ta potential atomic number is: 73.000000000000000 Using Ta potential atomic number is: 73.000000000000000 Using Ta potential atomic number is: 73.000000000000000 Using Ta potential atomic number is: 73.000000000000000 Using Ta potential atomic number is: 73.000000000000000 Using Ta potential atomic number is: 73.000000000000000 Using Ta potential atomic number is: 73.000000000000000 Using Ta potential atomic number is: 73.000000000000000 Using Ta potential atomic number is: 73.000000000000000 Using Ta potential atomic number is: 73.000000000000000 Using Ta potential atomic number is: 73.000000000000000 Using Ta potential atomic number is: 73.000000000000000 Using Ta potential atomic number is: 73.000000000000000 Using Ta potential atomic number is: 73.000000000000000 Using Ta potential atomic number is: 73.000000000000000 Using Ta potential atomic number is: 73.000000000000000 Using Ta potential atomic number is: 73.000000000000000 Using Ta potential atomic number is: 73.000000000000000 Using Ta potential atomic number is: 73.000000000000000 Using Ta potential atomic number is: 73.000000000000000 Using Ta potential atomic number is: 73.000000000000000 Using Ta potential atomic number is: 73.000000000000000 Using Ta potential atomic number is: 73.000000000000000 Using Ta potential atomic number is: 73.000000000000000 Using Ta potential atomic number is: 73.000000000000000 Using Ta potential atomic number is: 73.000000000000000 Using Ta potential atomic number is: 73.000000000000000 Using Ta potential atomic number is: 73.000000000000000 Using Ta potential atomic number is: 73.000000000000000 Using Ta potential atomic number is: 73.000000000000000 Using Ta potential atomic number is: 73.000000000000000 Using Ta potential atomic number is: 73.000000000000000 Using Ta potential atomic number is: 73.000000000000000 Using Ta potential atomic number is: 73.000000000000000 Using Ta potential atomic number is: 73.000000000000000 Using Ta potential atomic number is: 73.000000000000000 Using Ta potential atomic number is: 73.000000000000000 Using Ta potential atomic number is: 73.000000000000000 Using Ta potential atomic number is: 73.000000000000000 Using Ta potential atomic number is: 73.000000000000000