LAMMPS (11 Aug 2017)
Lattice spacing in x,y,z = 7.92151 7.92151 7.92151
Created orthogonal box = (0 0 0) to (7.92151 7.92151 7.92151)
1 by 1 by 1 MPI processor grid
Created 4 atoms
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 15.6842
ghost atom cutoff = 15.6842
binsize = 7.8421, 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 7.92151 0 7.92151 0 7.92151 -3.731195 -23567.22 -23567.22 -23567.22 -23567.22 4.0746964e-13 -8.414982e-13 -1.5460083e-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: 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 = -0.93279875655417 eV/atom
Lattice spacing in x,y,z = 7.39074 7.39074 7.39074
Created orthogonal box = (0 0 0) to (7.39074 7.39074 7.39074)
1 by 1 by 1 MPI processor grid
Created 4 atoms
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 15.6842
ghost atom cutoff = 15.6842
binsize = 7.8421, 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) = 4.301 | 4.301 | 4.301 Mbytes
Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz
0 4 0 7.390739 0 7.390739 0 7.390739 -5.575156 -41880.345 -41880.345 -41880.345 -41880.345 1.6350861e-12 -2.2753514e-12 -2.1342177e-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: 662 ave 662 max 662 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 698 ave 698 max 698 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 698
Ave neighs/atom = 174.5
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy = -1.39378900830264 eV/atom
Lattice spacing in x,y,z = 7.06179 7.06179 7.06179
Created orthogonal box = (0 0 0) to (7.06179 7.06179 7.06179)
1 by 1 by 1 MPI processor grid
Created 4 atoms
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 15.6842
ghost atom cutoff = 15.6842
binsize = 7.8421, 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) = 4.301 | 4.301 | 4.301 Mbytes
Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz
0 4 0 7.061788 0 7.061788 0 7.061788 -7.2068941 -60702.401 -60702.401 -60702.401 -60702.401 -3.4182974e-13 -1.8151997e-13 3.1805456e-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: 662 ave 662 max 662 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 698 ave 698 max 698 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 698
Ave neighs/atom = 174.5
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy = -1.80172353036811 eV/atom
Lattice spacing in x,y,z = 6.82279 6.82279 6.82279
Created orthogonal box = (0 0 0) to (6.82279 6.82279 6.82279)
1 by 1 by 1 MPI processor grid
Created 4 atoms
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 15.6842
ghost atom cutoff = 15.6842
binsize = 7.8421, 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) = 4.301 | 4.301 | 4.301 Mbytes
Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz
0 4 0 6.822788 0 6.822788 0 6.822788 -8.700161 -78758.489 -78758.489 -78758.489 -78758.489 1.5915782e-13 6.0020548e-12 3.1930013e-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: 662 ave 662 max 662 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 794 ave 794 max 794 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 794
Ave neighs/atom = 198.5
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy = -2.17504025909018 eV/atom
Lattice spacing in x,y,z = 6.63496 6.63496 6.63496
Created orthogonal box = (0 0 0) to (6.63496 6.63496 6.63496)
1 by 1 by 1 MPI processor grid
Created 4 atoms
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 15.6842
ghost atom cutoff = 15.6842
binsize = 7.8421, 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) = 4.301 | 4.301 | 4.301 Mbytes
Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz
0 4 0 6.634963 0 6.634963 0 6.634963 -10.087517 -96132.482 -96132.482 -96132.482 -96132.482 -5.5367485e-12 -1.3380971e-12 -6.1790351e-13
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: 662 ave 662 max 662 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 890 ave 890 max 890 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 890
Ave neighs/atom = 222.5
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy = -2.5218793590201 eV/atom
Lattice spacing in x,y,z = 6.48022 6.48022 6.48022
Created orthogonal box = (0 0 0) to (6.48022 6.48022 6.48022)
1 by 1 by 1 MPI processor grid
Created 4 atoms
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 15.6842
ghost atom cutoff = 15.6842
binsize = 7.8421, 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) = 4.301 | 4.301 | 4.301 Mbytes
Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz
0 4 0 6.480216 0 6.480216 0 6.480216 -11.385424 -112634.98 -112634.98 -112634.98 -112634.98 3.450867e-12 -1.9595767e-11 -1.1066904e-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: 662 ave 662 max 662 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 890 ave 890 max 890 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 890
Ave neighs/atom = 222.5
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy = -2.84635612478865 eV/atom
Lattice spacing in x,y,z = 6.34862 6.34862 6.34862
Created orthogonal box = (0 0 0) to (6.34862 6.34862 6.34862)
1 by 1 by 1 MPI processor grid
Created 4 atoms
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 15.6842
ghost atom cutoff = 15.6842
binsize = 7.8421, 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) = 4.301 | 4.301 | 4.301 Mbytes
Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz
0 4 0 6.348623 0 6.348623 0 6.348623 -12.608821 -128691.07 -128691.07 -128691.07 -128691.07 2.0253872e-12 1.6032364e-11 1.9089622e-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: 662 ave 662 max 662 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 986 ave 986 max 986 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 986
Ave neighs/atom = 246.5
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy = -3.15220532857747 eV/atom
Lattice spacing in x,y,z = 6.23415 6.23415 6.23415
Created orthogonal box = (0 0 0) to (6.23415 6.23415 6.23415)
1 by 1 by 1 MPI processor grid
Created 4 atoms
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 15.6842
ghost atom cutoff = 15.6842
binsize = 7.8421, 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) = 4.313 | 4.313 | 4.313 Mbytes
Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz
0 4 0 6.234148 0 6.234148 0 6.234148 -13.760116 -142845.26 -142845.26 -142845.26 -142845.26 2.7710145e-13 -1.3674043e-11 -2.6773808e-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: 1094 ave 1094 max 1094 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 986 ave 986 max 986 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 986
Ave neighs/atom = 246.5
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy = -3.44002907558475 eV/atom
Lattice spacing in x,y,z = 6.13285 6.13285 6.13285
Created orthogonal box = (0 0 0) to (6.13285 6.13285 6.13285)
1 by 1 by 1 MPI processor grid
Created 4 atoms
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 15.6842
ghost atom cutoff = 15.6842
binsize = 7.8421, 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) = 4.313 | 4.313 | 4.313 Mbytes
Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz
0 4 0 6.132846 0 6.132846 0 6.132846 -14.841647 -155418.76 -155418.76 -155418.76 -155418.76 7.6500458e-12 8.5401727e-12 1.1714733e-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: 1094 ave 1094 max 1094 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1274 ave 1274 max 1274 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1274
Ave neighs/atom = 318.5
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy = -3.71041166848428 eV/atom
Lattice spacing in x,y,z = 6.042 6.042 6.042
Created orthogonal box = (0 0 0) to (6.042 6.042 6.042)
1 by 1 by 1 MPI processor grid
Created 4 atoms
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 15.6842
ghost atom cutoff = 15.6842
binsize = 7.8421, 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) = 4.313 | 4.313 | 4.313 Mbytes
Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz
0 4 0 6.041996 0 6.041996 0 6.041996 -15.85815 -166686.15 -166686.15 -166686.15 -166686.15 1.2474826e-12 -4.3212987e-12 -1.7871134e-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: 1094 ave 1094 max 1094 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1274 ave 1274 max 1274 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1274
Ave neighs/atom = 318.5
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy = -3.96453738070675 eV/atom
Lattice spacing in x,y,z = 5.95964 5.95964 5.95964
Created orthogonal box = (0 0 0) to (5.95964 5.95964 5.95964)
1 by 1 by 1 MPI processor grid
Created 4 atoms
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 15.6842
ghost atom cutoff = 15.6842
binsize = 7.8421, 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) = 4.313 | 4.313 | 4.313 Mbytes
Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz
0 4 0 5.959641 0 5.959641 0 5.959641 -16.80865 -175468.05 -175468.05 -175468.05 -175468.05 5.419602e-12 -2.9753648e-11 -2.5988485e-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: 1094 ave 1094 max 1094 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1274 ave 1274 max 1274 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1274
Ave neighs/atom = 318.5
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy = -4.20216242036583 eV/atom
Lattice spacing in x,y,z = 5.88433 5.88433 5.88433
Created orthogonal box = (0 0 0) to (5.88433 5.88433 5.88433)
1 by 1 by 1 MPI processor grid
Created 4 atoms
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 15.6842
ghost atom cutoff = 15.6842
binsize = 7.8421, 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) = 4.313 | 4.313 | 4.313 Mbytes
Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz
0 4 0 5.884328 0 5.884328 0 5.884328 -17.693228 -181975.67 -181975.67 -181975.67 -181975.67 1.3769004e-12 -2.0450595e-11 -2.3856612e-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: 1094 ave 1094 max 1094 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1274 ave 1274 max 1274 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1274
Ave neighs/atom = 318.5
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy = -4.4233071114401 eV/atom
Lattice spacing in x,y,z = 5.81495 5.81495 5.81495
Created orthogonal box = (0 0 0) to (5.81495 5.81495 5.81495)
1 by 1 by 1 MPI processor grid
Created 4 atoms
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 15.6842
ghost atom cutoff = 15.6842
binsize = 7.8421, 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) = 4.313 | 4.313 | 4.313 Mbytes
Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz
0 4 0 5.814946 0 5.814946 0 5.814946 -18.512587 -186513.82 -186513.82 -186513.82 -186513.82 4.4994274e-12 -3.010897e-11 -1.520423e-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: 1094 ave 1094 max 1094 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1274 ave 1274 max 1274 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1274
Ave neighs/atom = 318.5
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy = -4.62814662949202 eV/atom
Lattice spacing in x,y,z = 5.75063 5.75063 5.75063
Created orthogonal box = (0 0 0) to (5.75063 5.75063 5.75063)
1 by 1 by 1 MPI processor grid
Created 4 atoms
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 15.6842
ghost atom cutoff = 15.6842
binsize = 7.8421, 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) = 4.313 | 4.313 | 4.313 Mbytes
Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz
0 4 0 5.75063 0 5.75063 0 5.75063 -19.267289 -187828.57 -187828.57 -187828.57 -187828.57 8.7625155e-12 -2.9126481e-11 -3.6394628e-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: 1094 ave 1094 max 1094 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1274 ave 1274 max 1274 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1274
Ave neighs/atom = 318.5
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy = -4.81682226929602 eV/atom
Lattice spacing in x,y,z = 5.69069 5.69069 5.69069
Created orthogonal box = (0 0 0) to (5.69069 5.69069 5.69069)
1 by 1 by 1 MPI processor grid
Created 4 atoms
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 15.6842
ghost atom cutoff = 15.6842
binsize = 7.8421, 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) = 4.313 | 4.313 | 4.313 Mbytes
Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz
0 4 0 5.690689 0 5.690689 0 5.690689 -19.95514 -186166.48 -186166.48 -186166.48 -186166.48 1.8470189e-11 2.993971e-11 4.0282827e-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: 1094 ave 1094 max 1094 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1466 ave 1466 max 1466 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1466
Ave neighs/atom = 366.5
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy = -4.98878489751382 eV/atom
Lattice spacing in x,y,z = 5.63457 5.63457 5.63457
Created orthogonal box = (0 0 0) to (5.63457 5.63457 5.63457)
1 by 1 by 1 MPI processor grid
Created 4 atoms
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 15.6842
ghost atom cutoff = 15.6842
binsize = 7.8421, 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) = 4.313 | 4.313 | 4.313 Mbytes
Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz
0 4 0 5.634566 0 5.634566 0 5.634566 -20.575297 -181288.13 -181288.13 -181288.13 -181288.13 3.650157e-12 -1.2090477e-11 -1.4383114e-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: 1094 ave 1094 max 1094 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1466 ave 1466 max 1466 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1466
Ave neighs/atom = 366.5
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy = -5.14382417599278 eV/atom
Lattice spacing in x,y,z = 5.5818 5.5818 5.5818
Created orthogonal box = (0 0 0) to (5.5818 5.5818 5.5818)
1 by 1 by 1 MPI processor grid
Created 4 atoms
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 15.6842
ghost atom cutoff = 15.6842
binsize = 7.8421, 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) = 4.313 | 4.313 | 4.313 Mbytes
Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz
0 4 0 5.581803 0 5.581803 0 5.581803 -21.126929 -173549.91 -173549.91 -173549.91 -173549.91 8.180522e-13 1.7712478e-11 1.2153918e-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: 1094 ave 1094 max 1094 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1466 ave 1466 max 1466 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1466
Ave neighs/atom = 366.5
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy = -5.2817322644534 eV/atom
Lattice spacing in x,y,z = 5.53202 5.53202 5.53202
Created orthogonal box = (0 0 0) to (5.53202 5.53202 5.53202)
1 by 1 by 1 MPI processor grid
Created 4 atoms
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 15.6842
ghost atom cutoff = 15.6842
binsize = 7.8421, 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) = 4.313 | 4.313 | 4.313 Mbytes
Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz
0 4 0 5.532022 0 5.532022 0 5.532022 -21.610343 -161559.52 -161559.52 -161559.52 -161559.52 1.2035578e-12 1.1525631e-11 1.0346698e-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: 1094 ave 1094 max 1094 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1514 ave 1514 max 1514 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1514
Ave neighs/atom = 378.5
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy = -5.40258565911565 eV/atom
Lattice spacing in x,y,z = 5.4849 5.4849 5.4849
Created orthogonal box = (0 0 0) to (5.4849 5.4849 5.4849)
1 by 1 by 1 MPI processor grid
Created 4 atoms
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 15.6842
ghost atom cutoff = 15.6842
binsize = 7.8421, 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) = 4.313 | 4.313 | 4.313 Mbytes
Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz
0 4 0 5.484902 0 5.484902 0 5.484902 -22.022689 -145617.85 -145617.85 -145617.85 -145617.85 1.1748386e-12 -1.1725226e-11 -9.1250009e-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: 1094 ave 1094 max 1094 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1514 ave 1514 max 1514 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1514
Ave neighs/atom = 378.5
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy = -5.50567233010425 eV/atom
Lattice spacing in x,y,z = 5.44017 5.44017 5.44017
Created orthogonal box = (0 0 0) to (5.44017 5.44017 5.44017)
1 by 1 by 1 MPI processor grid
Created 4 atoms
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 15.6842
ghost atom cutoff = 15.6842
binsize = 7.8421, 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) = 4.313 | 4.313 | 4.313 Mbytes
Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz
0 4 0 5.440174 0 5.440174 0 5.440174 -22.362613 -125472.84 -125472.84 -125472.84 -125472.84 3.8117631e-12 -2.3811381e-12 -3.6035348e-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: 1094 ave 1094 max 1094 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1514 ave 1514 max 1514 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1514
Ave neighs/atom = 378.5
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy = -5.5906531375999 eV/atom
Lattice spacing in x,y,z = 5.39761 5.39761 5.39761
Created orthogonal box = (0 0 0) to (5.39761 5.39761 5.39761)
1 by 1 by 1 MPI processor grid
Created 4 atoms
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 15.6842
ghost atom cutoff = 15.6842
binsize = 7.8421, 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) = 4.313 | 4.313 | 4.313 Mbytes
Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz
0 4 0 5.397607 0 5.397607 0 5.397607 -22.628689 -100868.48 -100868.48 -100868.48 -100868.48 7.2574194e-13 -1.524279e-11 -1.6017136e-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: 1094 ave 1094 max 1094 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1514 ave 1514 max 1514 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1514
Ave neighs/atom = 378.5
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy = -5.65717235454815 eV/atom
Lattice spacing in x,y,z = 5.357 5.357 5.357
Created orthogonal box = (0 0 0) to (5.357 5.357 5.357)
1 by 1 by 1 MPI processor grid
Created 4 atoms
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 15.6842
ghost atom cutoff = 15.6842
binsize = 7.8421, 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) = 4.313 | 4.313 | 4.313 Mbytes
Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz
0 4 0 5.357001 0 5.357001 0 5.357001 -22.820567 -73589.388 -73589.388 -73589.388 -73589.388 3.8135481e-12 -6.6327488e-12 -1.7615767e-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: 1094 ave 1094 max 1094 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1706 ave 1706 max 1706 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1706
Ave neighs/atom = 426.5
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy = -5.7051418263804 eV/atom
Lattice spacing in x,y,z = 5.31818 5.31818 5.31818
Created orthogonal box = (0 0 0) to (5.31818 5.31818 5.31818)
1 by 1 by 1 MPI processor grid
Created 4 atoms
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 15.6842
ghost atom cutoff = 15.6842
binsize = 7.8421, 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) = 4.313 | 4.313 | 4.313 Mbytes
Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz
0 4 0 5.318183 0 5.318183 0 5.318183 -22.938803 -39418.647 -39418.647 -39418.647 -39418.647 -3.3375566e-12 -5.7489124e-12 -5.4209311e-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: 1094 ave 1094 max 1094 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1706 ave 1706 max 1706 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1706
Ave neighs/atom = 426.5
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy = -5.73470080588482 eV/atom
Lattice spacing in x,y,z = 5.281 5.281 5.281
Created orthogonal box = (0 0 0) to (5.281 5.281 5.281)
1 by 1 by 1 MPI processor grid
Created 4 atoms
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 15.6842
ghost atom cutoff = 15.6842
binsize = 7.8421, 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) = 4.313 | 4.313 | 4.313 Mbytes
Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz
0 4 0 5.281004 0 5.281004 0 5.281004 -22.978578 -0.53555882 -0.53555882 -0.53555882 -0.53555882 -2.122969e-14 -1.7979188e-11 -1.5212252e-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: 1094 ave 1094 max 1094 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1706 ave 1706 max 1706 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1706
Ave neighs/atom = 426.5
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy = -5.74464449021305 eV/atom
Lattice spacing in x,y,z = 5.25569 5.25569 5.25569
Created orthogonal box = (0 0 0) to (5.25569 5.25569 5.25569)
1 by 1 by 1 MPI processor grid
Created 4 atoms
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 15.6842
ghost atom cutoff = 15.6842
binsize = 7.8421, 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) = 4.313 | 4.313 | 4.313 Mbytes
Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz
0 4 0 5.255692 0 5.255692 0 5.255692 -22.958555 31107.687 31107.687 31107.687 31107.687 5.2696069e-12 2.4983967e-12 7.7057831e-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: 1094 ave 1094 max 1094 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1706 ave 1706 max 1706 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1706
Ave neighs/atom = 426.5
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy = -5.73963863082787 eV/atom
Lattice spacing in x,y,z = 5.22905 5.22905 5.22905
Created orthogonal box = (0 0 0) to (5.22905 5.22905 5.22905)
1 by 1 by 1 MPI processor grid
Created 4 atoms
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 15.6842
ghost atom cutoff = 15.6842
binsize = 7.8421, 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) = 4.313 | 4.313 | 4.313 Mbytes
Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz
0 4 0 5.229053 0 5.229053 0 5.229053 -22.891155 68041.252 68041.252 68041.252 68041.252 9.726735e-12 3.9703935e-11 3.0176448e-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: 1094 ave 1094 max 1094 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1706 ave 1706 max 1706 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1706
Ave neighs/atom = 426.5
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy = -5.72278881236205 eV/atom
Lattice spacing in x,y,z = 5.20094 5.20094 5.20094
Created orthogonal box = (0 0 0) to (5.20094 5.20094 5.20094)
1 by 1 by 1 MPI processor grid
Created 4 atoms
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 15.6842
ghost atom cutoff = 15.6842
binsize = 7.8421, 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) = 4.359 | 4.359 | 4.359 Mbytes
Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz
0 4 0 5.20094 0 5.20094 0 5.20094 -22.762866 112193.56 112193.56 112193.56 112193.56 -5.5538552e-12 3.9264694e-11 4.2931868e-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: 1684 ave 1684 max 1684 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1826 ave 1826 max 1826 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1826
Ave neighs/atom = 456.5
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy = -5.69071653565203 eV/atom
Lattice spacing in x,y,z = 5.17118 5.17118 5.17118
Created orthogonal box = (0 0 0) to (5.17118 5.17118 5.17118)
1 by 1 by 1 MPI processor grid
Created 4 atoms
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 15.6842
ghost atom cutoff = 15.6842
binsize = 7.8421, 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) = 4.359 | 4.359 | 4.359 Mbytes
Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz
0 4 0 5.171178 0 5.171178 0 5.171178 -22.555791 165395.17 165395.17 165395.17 165395.17 -2.035013e-13 9.3183496e-12 1.5491222e-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: 1684 ave 1684 max 1684 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1826 ave 1826 max 1826 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1826
Ave neighs/atom = 456.5
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy = -5.6389478122839 eV/atom
Lattice spacing in x,y,z = 5.13956 5.13956 5.13956
Created orthogonal box = (0 0 0) to (5.13956 5.13956 5.13956)
1 by 1 by 1 MPI processor grid
Created 4 atoms
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 15.6842
ghost atom cutoff = 15.6842
binsize = 7.8421, 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) = 4.359 | 4.359 | 4.359 Mbytes
Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz
0 4 0 5.139564 0 5.139564 0 5.139564 -22.245968 230073.94 230073.94 230073.94 230073.94 -3.5664907e-11 3.5334794e-11 3.9265432e-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: 1684 ave 1684 max 1684 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1826 ave 1826 max 1826 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1826
Ave neighs/atom = 456.5
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy = -5.56149202758345 eV/atom
Lattice spacing in x,y,z = 5.10585 5.10585 5.10585
Created orthogonal box = (0 0 0) to (5.10585 5.10585 5.10585)
1 by 1 by 1 MPI processor grid
Created 4 atoms
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 15.6842
ghost atom cutoff = 15.6842
binsize = 7.8421, 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) = 4.359 | 4.359 | 4.359 Mbytes
Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz
0 4 0 5.10585 0 5.10585 0 5.10585 -21.800745 309525.86 309525.86 309525.86 309525.86 1.0273101e-11 2.0235086e-10 1.9216128e-10
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: 1684 ave 1684 max 1684 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1826 ave 1826 max 1826 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1826
Ave neighs/atom = 456.5
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy = -5.45018623949005 eV/atom
Lattice spacing in x,y,z = 5.06974 5.06974 5.06974
Created orthogonal box = (0 0 0) to (5.06974 5.06974 5.06974)
1 by 1 by 1 MPI processor grid
Created 4 atoms
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 15.6842
ghost atom cutoff = 15.6842
binsize = 7.8421, 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) = 4.359 | 4.359 | 4.359 Mbytes
Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz
0 4 0 5.069738 0 5.069738 0 5.069738 -21.174934 408294.24 408294.24 408294.24 408294.24 -1.6562486e-11 -1.6035643e-10 -1.5710899e-10
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: 1684 ave 1684 max 1684 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2114 ave 2114 max 2114 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2114
Ave neighs/atom = 528.5
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy = -5.29373361732183 eV/atom
Lattice spacing in x,y,z = 5.03086 5.03086 5.03086
Created orthogonal box = (0 0 0) to (5.03086 5.03086 5.03086)
1 by 1 by 1 MPI processor grid
Created 4 atoms
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 15.6842
ghost atom cutoff = 15.6842
binsize = 7.8421, 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) = 4.359 | 4.359 | 4.359 Mbytes
Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz
0 4 0 5.030862 0 5.030862 0 5.030862 -20.304728 532787.95 532787.95 532787.95 532787.95 -5.0572684e-11 -1.9718299e-10 -1.3979179e-10
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: 1684 ave 1684 max 1684 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2114 ave 2114 max 2114 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2114
Ave neighs/atom = 528.5
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy = -5.07618211506617 eV/atom
Lattice spacing in x,y,z = 4.98876 4.98876 4.98876
Created orthogonal box = (0 0 0) to (4.98876 4.98876 4.98876)
1 by 1 by 1 MPI processor grid
Created 4 atoms
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 15.6842
ghost atom cutoff = 15.6842
binsize = 7.8421, 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) = 4.359 | 4.359 | 4.359 Mbytes
Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz
0 4 0 4.988761 0 4.988761 0 4.988761 -19.098407 690613.98 690613.98 690613.98 690613.98 -4.922383e-11 -6.3106901e-11 -2.3440186e-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: 1684 ave 1684 max 1684 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2114 ave 2114 max 2114 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2114
Ave neighs/atom = 528.5
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy = -4.77460184248715 eV/atom
Lattice spacing in x,y,z = 4.94285 4.94285 4.94285
Created orthogonal box = (0 0 0) to (4.94285 4.94285 4.94285)
1 by 1 by 1 MPI processor grid
Created 4 atoms
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 15.6842
ghost atom cutoff = 15.6842
binsize = 7.8421, 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) = 4.359 | 4.359 | 4.359 Mbytes
Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz
0 4 0 4.942852 0 4.942852 0 4.942852 -17.421317 898846.49 898846.49 898846.49 898846.49 2.8963446e-11 4.2944236e-11 -4.7742829e-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: 1684 ave 1684 max 1684 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2210 ave 2210 max 2210 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2210
Ave neighs/atom = 552.5
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy = -4.35532923142773 eV/atom
Lattice spacing in x,y,z = 4.89238 4.89238 4.89238
Created orthogonal box = (0 0 0) to (4.89238 4.89238 4.89238)
1 by 1 by 1 MPI processor grid
Created 4 atoms
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 15.6842
ghost atom cutoff = 15.6842
binsize = 7.8421, 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) = 4.359 | 4.359 | 4.359 Mbytes
Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz
0 4 0 4.892378 0 4.892378 0 4.892378 -15.060618 1177316.8 1177316.8 1177316.8 1177316.8 -4.6818582e-11 2.7998584e-10 2.8074238e-10
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: 1684 ave 1684 max 1684 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2210 ave 2210 max 2210 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2210
Ave neighs/atom = 552.5
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy = -3.7651544904236 eV/atom
Lattice spacing in x,y,z = 4.83633 4.83633 4.83633
Created orthogonal box = (0 0 0) to (4.83633 4.83633 4.83633)
1 by 1 by 1 MPI processor grid
Created 4 atoms
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 15.6842
ghost atom cutoff = 15.6842
binsize = 7.8421, 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) = 4.359 | 4.359 | 4.359 Mbytes
Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz
0 4 0 4.83633 0 4.83633 0 4.83633 -11.680847 1560062.2 1560062.2 1560062.2 1560062.2 -1.9944899e-11 -3.8290951e-10 -2.6573851e-10
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: 1684 ave 1684 max 1684 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2402 ave 2402 max 2402 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2402
Ave neighs/atom = 600.5
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy = -2.92021171318218 eV/atom
Lattice spacing in x,y,z = 4.77332 4.77332 4.77332
Created orthogonal box = (0 0 0) to (4.77332 4.77332 4.77332)
1 by 1 by 1 MPI processor grid
Created 4 atoms
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 15.6842
ghost atom cutoff = 15.6842
binsize = 7.8421, 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) = 4.359 | 4.359 | 4.359 Mbytes
Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz
0 4 0 4.77332 0 4.77332 0 4.77332 -6.7215025 2106550.3 2106550.3 2106550.3 2106550.3 1.2639832e-10 8.2573103e-10 6.3268639e-10
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: 1684 ave 1684 max 1684 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2402 ave 2402 max 2402 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2402
Ave neighs/atom = 600.5
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy = -1.68037562670741 eV/atom
Lattice spacing in x,y,z = 4.70137 4.70137 4.70137
Created orthogonal box = (0 0 0) to (4.70137 4.70137 4.70137)
1 by 1 by 1 MPI processor grid
Created 4 atoms
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 15.6842
ghost atom cutoff = 15.6842
binsize = 7.8421, 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) = 4.359 | 4.359 | 4.359 Mbytes
Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz
0 4 0 4.701372 0 4.701372 0 4.701372 0.81656705 2922560.1 2922560.1 2922560.1 2922560.1 9.7680682e-11 -1.6093863e-10 -2.2963532e-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: 1684 ave 1684 max 1684 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2498 ave 2498 max 2498 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2498
Ave neighs/atom = 624.5
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy = 0.204141761676562 eV/atom
Lattice spacing in x,y,z = 4.61752 4.61752 4.61752
Created orthogonal box = (0 0 0) to (4.61752 4.61752 4.61752)
1 by 1 by 1 MPI processor grid
Created 4 atoms
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 15.6842
ghost atom cutoff = 15.6842
binsize = 7.8421, 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) = 4.359 | 4.359 | 4.359 Mbytes
Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz
0 4 0 4.617524 0 4.617524 0 4.617524 12.844327 4215181.4 4215181.4 4215181.4 4215181.4 2.9440073e-10 -1.5500026e-09 -1.7551247e-09
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: 1684 ave 1684 max 1684 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2690 ave 2690 max 2690 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2690
Ave neighs/atom = 672.5
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy = 3.2110818366221 eV/atom
Lattice spacing in x,y,z = 4.51704 4.51704 4.51704
Created orthogonal box = (0 0 0) to (4.51704 4.51704 4.51704)
1 by 1 by 1 MPI processor grid
Created 4 atoms
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 15.6842
ghost atom cutoff = 15.6842
binsize = 7.8421, 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) = 4.359 | 4.359 | 4.359 Mbytes
Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz
0 4 0 4.517043 0 4.517043 0 4.517043 33.452483 6449501.3 6449501.3 6449501.3 6449501.3 -1.4179724e-10 -2.0725289e-09 -1.96446e-09
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: 1684 ave 1684 max 1684 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2722 ave 2722 max 2722 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2722
Ave neighs/atom = 680.5
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy = 8.36312063223058 eV/atom
Lattice spacing in x,y,z = 4.39166 4.39166 4.39166
Created orthogonal box = (0 0 0) to (4.39166 4.39166 4.39166)
1 by 1 by 1 MPI processor grid
Created 4 atoms
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 15.6842
ghost atom cutoff = 15.6842
binsize = 7.8421, 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) = 4.374 | 4.374 | 4.374 Mbytes
Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz
0 4 0 4.391656 0 4.391656 0 4.391656 72.749449 10821959 10821959 10821959 10821959 -1.2687533e-10 4.8341708e-09 5.2767481e-09
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: 2452 ave 2452 max 2452 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3058 ave 3058 max 3058 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3058
Ave neighs/atom = 764.5
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy = 18.1873622110121 eV/atom
Lattice spacing in x,y,z = 4.2248 4.2248 4.2248
Created orthogonal box = (0 0 0) to (4.2248 4.2248 4.2248)
1 by 1 by 1 MPI processor grid
Created 4 atoms
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 15.6842
ghost atom cutoff = 15.6842
binsize = 7.8421, 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) = 4.374 | 4.374 | 4.374 Mbytes
Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz
0 4 0 4.2248 0 4.2248 0 4.2248 162.23602 21338053 21338053 21338053 21338053 -1.1391001e-09 7.5710461e-09 6.4894997e-09
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: 2452 ave 2452 max 2452 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3538 ave 3538 max 3538 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3538
Ave neighs/atom = 884.5
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy = 40.5590051248925 eV/atom
Total wall time: 0:00:00