LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.7478 4.7478 4.7478 Created orthogonal box = (0 0 0) to (4.7478 4.7478 4.7478) 1 by 1 by 1 MPI processor grid Created 2 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 = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, 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 2 0 4.7478 0 4.7478 0 4.7478 -0.0032200477 -1260.9809 -1260.9809 -1260.9809 -1260.9809 0 0 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 89 ave 89 max 89 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27 ave 27 max 27 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27 Ave neighs/atom = 13.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.00161002384032302 eV/atom Lattice spacing in x,y,z = 4.42968 4.42968 4.42968 Created orthogonal box = (0 0 0) to (4.42968 4.42968 4.42968) 1 by 1 by 1 MPI processor grid Created 2 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 = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, 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 2 0 4.42968 0 4.42968 0 4.42968 -0.074946611 -14657.947 -14657.947 -14657.947 -14657.947 -2.5580766e-13 -5.1161531e-13 -5.1161531e-13 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 89 ave 89 max 89 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51 ave 51 max 51 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51 Ave neighs/atom = 25.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.0374733053527053 eV/atom Lattice spacing in x,y,z = 4.23252 4.23252 4.23252 Created orthogonal box = (0 0 0) to (4.23252 4.23252 4.23252) 1 by 1 by 1 MPI processor grid Created 2 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 = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, 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 2 0 4.232522 0 4.232522 0 4.232522 -0.25957308 -43742.311 -43742.311 -43742.311 -43742.311 1.1729862e-12 1.1729862e-12 1.1729862e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 89 ave 89 max 89 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51 ave 51 max 51 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51 Ave neighs/atom = 25.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.129786540482066 eV/atom Lattice spacing in x,y,z = 4.08928 4.08928 4.08928 Created orthogonal box = (0 0 0) to (4.08928 4.08928 4.08928) 1 by 1 by 1 MPI processor grid Created 2 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 = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, 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 2 0 4.089276 0 4.089276 0 4.089276 -0.59722686 -112593.74 -112593.74 -112593.74 -112593.74 2.6012453e-12 3.901868e-12 2.6012453e-12 Loop time of 0 on 1 procs for 0 steps with 2 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187 ave 187 max 187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51 ave 51 max 51 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51 Ave neighs/atom = 25.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.298613428600467 eV/atom Lattice spacing in x,y,z = 3.9767 3.9767 3.9767 Created orthogonal box = (0 0 0) to (3.9767 3.9767 3.9767) 1 by 1 by 1 MPI processor grid Created 2 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 = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, 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 2 0 3.976702 0 3.976702 0 3.976702 -1.1414566 -213287.7 -213287.7 -213287.7 -213287.7 -5.6569383e-12 -5.6569383e-12 5.6569383e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187 ave 187 max 187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51 ave 51 max 51 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51 Ave neighs/atom = 25.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.57072832120477 eV/atom Lattice spacing in x,y,z = 3.88395 3.88395 3.88395 Created orthogonal box = (0 0 0) to (3.88395 3.88395 3.88395) 1 by 1 by 1 MPI processor grid Created 2 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 = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, 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 2 0 3.883954 0 3.883954 0 3.883954 -1.8397534 -290676.42 -290676.42 -290676.42 -290676.42 0 1.2143905e-11 1.2143905e-11 Loop time of 0 on 1 procs for 0 steps with 2 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187 ave 187 max 187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51 ave 51 max 51 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51 Ave neighs/atom = 25.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -0.91987668965002 eV/atom Lattice spacing in x,y,z = 3.80508 3.80508 3.80508 Created orthogonal box = (0 0 0) to (3.80508 3.80508 3.80508) 1 by 1 by 1 MPI processor grid Created 2 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 = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, 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 2 0 3.805083 0 3.805083 0 3.805083 -2.7835907 -860993.05 -860993.05 -860993.05 -860993.05 0 6.4574073e-12 0 Loop time of 0 on 1 procs for 0 steps with 2 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187 ave 187 max 187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51 ave 51 max 51 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51 Ave neighs/atom = 25.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -1.39179534433738 eV/atom Lattice spacing in x,y,z = 3.73647 3.73647 3.73647 Created orthogonal box = (0 0 0) to (3.73647 3.73647 3.73647) 1 by 1 by 1 MPI processor grid Created 2 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 = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, 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 2 0 3.736472 0 3.736472 0 3.736472 -4.7697041 -1257250.6 -1257250.6 -1257250.6 -1257250.6 -2.7278807e-11 0 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187 ave 187 max 187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99 ave 99 max 99 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99 Ave neighs/atom = 49.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -2.38485206158992 eV/atom Lattice spacing in x,y,z = 3.67576 3.67576 3.67576 Created orthogonal box = (0 0 0) to (3.67576 3.67576 3.67576) 1 by 1 by 1 MPI processor grid Created 2 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 = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, 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 2 0 3.675756 0 3.675756 0 3.675756 -6.8661394 -1406178.6 -1406178.6 -1406178.6 -1406178.6 -2.865303e-11 4.2979545e-11 2.865303e-11 Loop time of 0 on 1 procs for 0 steps with 2 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187 ave 187 max 187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99 ave 99 max 99 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99 Ave neighs/atom = 49.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -3.43306968871691 eV/atom Lattice spacing in x,y,z = 3.6213 3.6213 3.6213 Created orthogonal box = (0 0 0) to (3.6213 3.6213 3.6213) 1 by 1 by 1 MPI processor grid Created 2 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 = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, 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 2 0 3.621304 0 3.621304 0 3.621304 -8.7948443 -1398697.3 -1398697.3 -1398697.3 -1398697.3 0 2.9965092e-11 2.9965092e-11 Loop time of 0 on 1 procs for 0 steps with 2 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187 ave 187 max 187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99 ave 99 max 99 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99 Ave neighs/atom = 49.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -4.39742216114835 eV/atom Lattice spacing in x,y,z = 3.57194 3.57194 3.57194 Created orthogonal box = (0 0 0) to (3.57194 3.57194 3.57194) 1 by 1 by 1 MPI processor grid Created 2 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 = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, 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 2 0 3.571945 0 3.571945 0 3.571945 -10.400067 -1288982.9 -1288982.9 -1288982.9 -1288982.9 0 6.2449114e-11 6.2449114e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187 ave 187 max 187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115 ave 115 max 115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115 Ave neighs/atom = 57.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -5.2000333223961 eV/atom Lattice spacing in x,y,z = 3.5268 3.5268 3.5268 Created orthogonal box = (0 0 0) to (3.5268 3.5268 3.5268) 1 by 1 by 1 MPI processor grid Created 2 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 = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, 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 2 0 3.526805 0 3.526805 0 3.526805 -11.734128 -1224793.7 -1224793.7 -1224793.7 -1224793.7 -4.8658363e-11 -9.7316725e-11 -9.7316725e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187 ave 187 max 187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115 ave 115 max 115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115 Ave neighs/atom = 57.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -5.8670638050784 eV/atom Lattice spacing in x,y,z = 3.48522 3.48522 3.48522 Created orthogonal box = (0 0 0) to (3.48522 3.48522 3.48522) 1 by 1 by 1 MPI processor grid Created 2 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 = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, 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 2 0 3.485221 0 3.485221 0 3.485221 -12.898322 -1217051.4 -1217051.4 -1217051.4 -1217051.4 1.6806977e-11 4.2017443e-11 5.0420932e-11 Loop time of 0 on 1 procs for 0 steps with 2 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187 ave 187 max 187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115 ave 115 max 115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115 Ave neighs/atom = 57.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -6.44916113668655 eV/atom Lattice spacing in x,y,z = 3.44667 3.44667 3.44667 Created orthogonal box = (0 0 0) to (3.44667 3.44667 3.44667) 1 by 1 by 1 MPI processor grid Created 2 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 = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, 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 2 0 3.446673 0 3.446673 0 3.446673 -13.960584 -1221322.7 -1221322.7 -1221322.7 -1221322.7 0 0 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187 ave 187 max 187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115 ave 115 max 115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115 Ave neighs/atom = 57.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -6.98029176338535 eV/atom Lattice spacing in x,y,z = 3.41075 3.41075 3.41075 Created orthogonal box = (0 0 0) to (3.41075 3.41075 3.41075) 1 by 1 by 1 MPI processor grid Created 2 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 = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, 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 2 0 3.410747 0 3.410747 0 3.410747 -14.906604 -1162768.1 -1162768.1 -1162768.1 -1162768.1 1.7932138e-11 -4.4830344e-11 -5.3796413e-11 Loop time of 0 on 1 procs for 0 steps with 2 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187 ave 187 max 187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115 ave 115 max 115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115 Ave neighs/atom = 57.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -7.4533018957014 eV/atom Lattice spacing in x,y,z = 3.37711 3.37711 3.37711 Created orthogonal box = (0 0 0) to (3.37711 3.37711 3.37711) 1 by 1 by 1 MPI processor grid Created 2 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 = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, 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 2 0 3.377109 0 3.377109 0 3.377109 -15.714007 -1053345.7 -1053345.7 -1053345.7 -1053345.7 5.542001e-11 2.7710005e-11 1.8473337e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187 ave 187 max 187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115 ave 115 max 115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115 Ave neighs/atom = 57.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -7.857003488469 eV/atom Lattice spacing in x,y,z = 3.34549 3.34549 3.34549 Created orthogonal box = (0 0 0) to (3.34549 3.34549 3.34549) 1 by 1 by 1 MPI processor grid Created 2 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 = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, 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 2 0 3.345486 0 3.345486 0 3.345486 -16.371045 -903129.04 -903129.04 -903129.04 -903129.04 1.9002158e-11 2.3752698e-11 2.8503237e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187 ave 187 max 187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115 ave 115 max 115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115 Ave neighs/atom = 57.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -8.18552234078385 eV/atom Lattice spacing in x,y,z = 3.31565 3.31565 3.31565 Created orthogonal box = (0 0 0) to (3.31565 3.31565 3.31565) 1 by 1 by 1 MPI processor grid Created 2 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 = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, 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 2 0 3.315649 0 3.315649 0 3.315649 -16.876684 -722144.16 -722144.16 -722144.16 -722144.16 -1.9519781e-11 0 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187 ave 187 max 187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115 ave 115 max 115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115 Ave neighs/atom = 57.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -8.43834214868025 eV/atom Lattice spacing in x,y,z = 3.28741 3.28741 3.28741 Created orthogonal box = (0 0 0) to (3.28741 3.28741 3.28741) 1 by 1 by 1 MPI processor grid Created 2 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 = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, 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 2 0 3.287408 0 3.287408 0 3.287408 -17.238987 -533900.14 -533900.14 -533900.14 -533900.14 1.0013589e-11 5.0067945e-12 -5.0067945e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187 ave 187 max 187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115 ave 115 max 115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115 Ave neighs/atom = 57.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -8.619493740047 eV/atom Lattice spacing in x,y,z = 3.2606 3.2606 3.2606 Created orthogonal box = (0 0 0) to (3.2606 3.2606 3.2606) 1 by 1 by 1 MPI processor grid Created 2 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 = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, 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 2 0 3.2606 0 3.2606 0 3.2606 -17.482811 -377191.92 -377191.92 -377191.92 -377191.92 2.5656536e-12 1.2828268e-12 2.5656536e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187 ave 187 max 187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115 ave 115 max 115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115 Ave neighs/atom = 57.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -8.74140547333095 eV/atom Lattice spacing in x,y,z = 3.23509 3.23509 3.23509 Created orthogonal box = (0 0 0) to (3.23509 3.23509 3.23509) 1 by 1 by 1 MPI processor grid Created 2 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 = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, 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 2 0 3.235087 0 3.235087 0 3.235087 -17.640855 -253272.32 -253272.32 -253272.32 -253272.32 -6.567086e-13 -6.567086e-13 -6.567086e-13 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187 ave 187 max 187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115 ave 115 max 115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115 Ave neighs/atom = 57.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -8.82042734807725 eV/atom Lattice spacing in x,y,z = 3.21075 3.21075 3.21075 Created orthogonal box = (0 0 0) to (3.21075 3.21075 3.21075) 1 by 1 by 1 MPI processor grid Created 2 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 = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, 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 2 0 3.210749 0 3.210749 0 3.210749 -17.736401 -152728.97 -152728.97 -152728.97 -152728.97 3.3587798e-12 -1.6793899e-12 -2.0152679e-12 Loop time of 0 on 1 procs for 0 steps with 2 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187 ave 187 max 187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115 ave 115 max 115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115 Ave neighs/atom = 57.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -8.8682006924556 eV/atom Lattice spacing in x,y,z = 3.18748 3.18748 3.18748 Created orthogonal box = (0 0 0) to (3.18748 3.18748 3.18748) 1 by 1 by 1 MPI processor grid Created 2 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 = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, 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 2 0 3.187484 0 3.187484 0 3.187484 -17.785599 -69693.67 -69693.67 -69693.67 -69693.67 2.746291e-12 2.0597182e-12 -4.1194365e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187 ave 187 max 187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115 ave 115 max 115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115 Ave neighs/atom = 57.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -8.89279938624235 eV/atom Lattice spacing in x,y,z = 3.1652 3.1652 3.1652 Created orthogonal box = (0 0 0) to (3.1652 3.1652 3.1652) 1 by 1 by 1 MPI processor grid Created 2 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 = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, 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 2 0 3.1652 0 3.1652 0 3.1652 -17.8 -0.095666646 -0.095666646 -0.095666646 -0.095666646 0 0 0 Loop time of 0 on 1 procs for 0 steps with 2 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187 ave 187 max 187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115 ave 115 max 115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115 Ave neighs/atom = 57.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -8.9000000694775 eV/atom Lattice spacing in x,y,z = 3.15003 3.15003 3.15003 Created orthogonal box = (0 0 0) to (3.15003 3.15003 3.15003) 1 by 1 by 1 MPI processor grid Created 2 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 = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, 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 2 0 3.15003 0 3.15003 0 3.15003 -17.792989 52105.643 52105.643 52105.643 52105.643 0 -4.2681314e-12 -2.8454209e-12 Loop time of 0 on 1 procs for 0 steps with 2 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187 ave 187 max 187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115 ave 115 max 115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115 Ave neighs/atom = 57.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -8.89649433359295 eV/atom Lattice spacing in x,y,z = 3.13406 3.13406 3.13406 Created orthogonal box = (0 0 0) to (3.13406 3.13406 3.13406) 1 by 1 by 1 MPI processor grid Created 2 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 = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, 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) = 4.299 | 4.299 | 4.299 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 3.134063 0 3.134063 0 3.134063 -17.767493 123595.79 123595.79 123595.79 123595.79 2.8891323e-12 -2.8891323e-12 -2.8891323e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127 ave 127 max 127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127 Ave neighs/atom = 63.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -8.88374654731255 eV/atom Lattice spacing in x,y,z = 3.11721 3.11721 3.11721 Created orthogonal box = (0 0 0) to (3.11721 3.11721 3.11721) 1 by 1 by 1 MPI processor grid Created 2 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 = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, 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) = 4.299 | 4.299 | 4.299 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 3.117213 0 3.117213 0 3.117213 -17.716823 204988.73 204988.73 204988.73 204988.73 0 2.9362373e-12 0 Loop time of 0 on 1 procs for 0 steps with 2 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127 ave 127 max 127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127 Ave neighs/atom = 63.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -8.85841161498815 eV/atom Lattice spacing in x,y,z = 3.09938 3.09938 3.09938 Created orthogonal box = (0 0 0) to (3.09938 3.09938 3.09938) 1 by 1 by 1 MPI processor grid Created 2 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 = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, 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) = 4.299 | 4.299 | 4.299 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 3.099376 0 3.099376 0 3.099376 -17.63704 289462.7 289462.7 289462.7 289462.7 0 -2.987224e-12 5.9744481e-12 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127 ave 127 max 127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127 Ave neighs/atom = 63.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -8.8185200590908 eV/atom Lattice spacing in x,y,z = 3.08043 3.08043 3.08043 Created orthogonal box = (0 0 0) to (3.08043 3.08043 3.08043) 1 by 1 by 1 MPI processor grid Created 2 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 = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, 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) = 4.299 | 4.299 | 4.299 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 3.080427 0 3.080427 0 3.080427 -17.523931 378507.49 378507.49 378507.49 378507.49 0 6.0853817e-12 6.0853817e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127 ave 127 max 127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127 Ave neighs/atom = 63.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -8.76196528266815 eV/atom Lattice spacing in x,y,z = 3.06022 3.06022 3.06022 Created orthogonal box = (0 0 0) to (3.06022 3.06022 3.06022) 1 by 1 by 1 MPI processor grid Created 2 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 = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, 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) = 4.299 | 4.299 | 4.299 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 3.060221 0 3.060221 0 3.060221 -17.371932 474347.23 474347.23 474347.23 474347.23 -1.2413442e-11 -1.2413442e-11 1.2413442e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127 ave 127 max 127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127 Ave neighs/atom = 63.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -8.68596588341285 eV/atom Lattice spacing in x,y,z = 3.03858 3.03858 3.03858 Created orthogonal box = (0 0 0) to (3.03858 3.03858 3.03858) 1 by 1 by 1 MPI processor grid Created 2 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 = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, 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) = 4.299 | 4.299 | 4.299 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 3.038577 0 3.038577 0 3.038577 -17.173393 580351.38 580351.38 580351.38 580351.38 0 6.3403006e-12 0 Loop time of 0 on 1 procs for 0 steps with 2 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127 ave 127 max 127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127 Ave neighs/atom = 63.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -8.5866963392568 eV/atom Lattice spacing in x,y,z = 3.01528 3.01528 3.01528 Created orthogonal box = (0 0 0) to (3.01528 3.01528 3.01528) 1 by 1 by 1 MPI processor grid Created 2 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 = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, 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) = 4.299 | 4.299 | 4.299 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 3.015276 0 3.015276 0 3.015276 -16.917539 701533.22 701533.22 701533.22 701533.22 6.4884263e-12 3.2442131e-11 1.9465279e-11 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127 ave 127 max 127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127 Ave neighs/atom = 63.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -8.45876949967155 eV/atom Lattice spacing in x,y,z = 2.99004 2.99004 2.99004 Created orthogonal box = (0 0 0) to (2.99004 2.99004 2.99004) 1 by 1 by 1 MPI processor grid Created 2 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 = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, 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) = 4.299 | 4.299 | 4.299 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 2.990043 0 2.990043 0 2.990043 -16.588001 850833.98 850833.98 850833.98 850833.98 1.3308168e-11 3.9924505e-11 5.3232673e-11 Loop time of 0 on 1 procs for 0 steps with 2 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127 ave 127 max 127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127 Ave neighs/atom = 63.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -8.2940007090424 eV/atom Lattice spacing in x,y,z = 2.96253 2.96253 2.96253 Created orthogonal box = (0 0 0) to (2.96253 2.96253 2.96253) 1 by 1 by 1 MPI processor grid Created 2 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 = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, 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) = 4.299 | 4.299 | 4.299 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 2.962528 0 2.962528 0 2.962528 -16.156532 1046857.4 1046857.4 1046857.4 1046857.4 -6.8412143e-11 -6.8412143e-11 4.1047286e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127 ave 127 max 127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127 Ave neighs/atom = 63.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -8.07826599653885 eV/atom Lattice spacing in x,y,z = 2.93228 2.93228 2.93228 Created orthogonal box = (0 0 0) to (2.93228 2.93228 2.93228) 1 by 1 by 1 MPI processor grid Created 2 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 = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, 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) = 4.299 | 4.299 | 4.299 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 2.932276 0 2.932276 0 2.932276 -15.578854 1311369.6 1311369.6 1311369.6 1311369.6 1.4110293e-11 4.233088e-11 4.233088e-11 Loop time of 0 on 1 procs for 0 steps with 2 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127 ave 127 max 127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127 Ave neighs/atom = 63.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -7.78942699639755 eV/atom Lattice spacing in x,y,z = 2.89868 2.89868 2.89868 Created orthogonal box = (0 0 0) to (2.89868 2.89868 2.89868) 1 by 1 by 1 MPI processor grid Created 2 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 = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, 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) = 4.299 | 4.299 | 4.299 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 2.898683 0 2.898683 0 2.898683 -14.78356 1679185.4 1679185.4 1679185.4 1679185.4 -1.4606576e-11 -1.4606576e-10 -1.0224603e-10 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127 ave 127 max 127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127 Ave neighs/atom = 63.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -7.39178018111265 eV/atom Lattice spacing in x,y,z = 2.86092 2.86092 2.86092 Created orthogonal box = (0 0 0) to (2.86092 2.86092 2.86092) 1 by 1 by 1 MPI processor grid Created 2 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 = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, 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) = 4.299 | 4.299 | 4.299 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 2.860918 0 2.860918 0 2.860918 -13.65168 2204609.7 2204609.7 2204609.7 2204609.7 -1.6711947e-10 -1.9750482e-10 -1.6711947e-10 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175 ave 175 max 175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175 Ave neighs/atom = 87.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -6.8258399252631 eV/atom Lattice spacing in x,y,z = 2.81779 2.81779 2.81779 Created orthogonal box = (0 0 0) to (2.81779 2.81779 2.81779) 1 by 1 by 1 MPI processor grid Created 2 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 = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, 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) = 4.299 | 4.299 | 4.299 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 2.817795 0 2.817795 0 2.817795 -11.976745 2984191.8 2984191.8 2984191.8 2984191.8 6.3603702e-11 -3.1801851e-11 -6.3603702e-11 Loop time of 0 on 1 procs for 0 steps with 2 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175 ave 175 max 175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175 Ave neighs/atom = 87.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -5.9883725203755 eV/atom Lattice spacing in x,y,z = 2.76754 2.76754 2.76754 Created orthogonal box = (0 0 0) to (2.76754 2.76754 2.76754) 1 by 1 by 1 MPI processor grid Created 2 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 = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, 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) = 4.299 | 4.299 | 4.299 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 2.767541 0 2.767541 0 2.767541 -9.3481527 4265921.1 4265921.1 4265921.1 4265921.1 1.3426363e-10 0 -6.7131814e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 223 ave 223 max 223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223 Ave neighs/atom = 111.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -4.67407635698677 eV/atom Lattice spacing in x,y,z = 2.70732 2.70732 2.70732 Created orthogonal box = (0 0 0) to (2.70732 2.70732 2.70732) 1 by 1 by 1 MPI processor grid Created 2 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 = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, 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) = 4.299 | 4.299 | 4.299 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 2.707317 0 2.707317 0 2.707317 -4.8468663 6583643.5 6583643.5 6583643.5 6583643.5 2.151367e-10 2.151367e-10 5.0198563e-10 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 223 ave 223 max 223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223 Ave neighs/atom = 111.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = -2.4234331329523 eV/atom Lattice spacing in x,y,z = 2.63217 2.63217 2.63217 Created orthogonal box = (0 0 0) to (2.63217 2.63217 2.63217) 1 by 1 by 1 MPI processor grid Created 2 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 = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, 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) = 4.299 | 4.299 | 4.299 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 2.632166 0 2.632166 0 2.632166 3.9171828 11320318 11320318 11320318 11320318 3.9015821e-10 7.8031643e-11 7.0228478e-10 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 223 ave 223 max 223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223 Ave neighs/atom = 111.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 1.95859141435095 eV/atom Lattice spacing in x,y,z = 2.53216 2.53216 2.53216 Created orthogonal box = (0 0 0) to (2.53216 2.53216 2.53216) 1 by 1 by 1 MPI processor grid Created 2 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 = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, 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) = 4.299 | 4.299 | 4.299 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 2.53216 0 2.53216 0 2.53216 23.835626 21480169 21480169 21480169 21480169 -9.2378159e-10 -1.1130059e-09 -2.6368999e-09 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 271 ave 271 max 271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 271 Ave neighs/atom = 135.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 11.9178130701812 eV/atom Total wall time: 0:00:33 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000