LAMMPS (18 Jun 2019)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
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
create_atoms CPU = 0.000104904 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6.11476
ghost atom cutoff = 6.11476
binsize = 3.05738, bins = 2 2 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.11476
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.08 | 5.08 | 5.08 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 4.7478 0 4.7478 0 4.7478 -2.0619658e-05 -416.88423 -416.88423 -416.88423 -416.88423 -416.88423 6.4923717e-15 0 0
Loop time of 1.90735e-06 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 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 | | 1.907e-06 | | |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: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 28 ave 28 max 28 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 28
Ave neighs/atom = 14
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -1.03098289321979e-05 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
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
create_atoms CPU = 7.00951e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6.11476
ghost atom cutoff = 6.11476
binsize = 3.05738, bins = 2 2 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.11476
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.08 | 5.08 | 5.08 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 4.42968 0 4.42968 0 4.42968 -2.0371186 -178632.55 -178632.55 -178632.55 -178632.55 -178632.55 -4.0929225e-12 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 1 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: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 28 ave 28 max 28 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 28
Ave neighs/atom = 14
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -1.0185593243801 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
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
create_atoms CPU = 6.79493e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6.11476
ghost atom cutoff = 6.11476
binsize = 3.05738, bins = 2 2 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.11476
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.08 | 5.08 | 5.08 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 4.232522 0 4.232522 0 4.232522 -3.695944 -366649.18 -366649.18 -366649.18 -366649.18 -366649.18 9.38389e-12 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 1 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: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 52 ave 52 max 52 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 52
Ave neighs/atom = 26
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -1.84797199589864 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
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
create_atoms CPU = 2.5034e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6.11476
ghost atom cutoff = 6.11476
binsize = 3.05738, bins = 2 2 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.11476
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.08 | 5.08 | 5.08 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 4.089276 0 4.089276 0 4.089276 -6.0987868 -642913.9 -642913.9 -642913.9 -642913.9 -642913.9 1.0404981e-11 5.2024907e-12 1.0404981e-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 1 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: 89 ave 89 max 89 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 52 ave 52 max 52 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 52
Ave neighs/atom = 26
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -3.04939341428374 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
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
create_atoms CPU = 4.50611e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6.11476
ghost atom cutoff = 6.11476
binsize = 3.05738, bins = 2 2 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.11476
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.081 | 5.081 | 5.081 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.976702 0 3.976702 0 3.976702 -8.4224992 -679995.79 -679995.79 -679995.79 -679995.79 -679995.79 1.1313877e-11 1.6970815e-11 -1.1313877e-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 1 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: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 52 ave 52 max 52 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 52
Ave neighs/atom = 26
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -4.21124958775343 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
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
create_atoms CPU = 4.29153e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6.11476
ghost atom cutoff = 6.11476
binsize = 3.05738, bins = 2 2 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.11476
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.081 | 5.081 | 5.081 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.883954 0 3.883954 0 3.883954 -10.105302 -546102.68 -546102.68 -546102.68 -546102.68 -546102.68 -1.2143905e-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 1 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: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 52 ave 52 max 52 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 52
Ave neighs/atom = 26
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -5.05265087650555 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
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
create_atoms CPU = 4.60148e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6.11476
ghost atom cutoff = 6.11476
binsize = 3.05738, bins = 2 2 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.11476
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.081 | 5.081 | 5.081 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.805083 0 3.805083 0 3.805083 -11.096824 -377974.06 -377974.06 -377974.06 -377974.06 -377974.06 1.2914815e-11 0 0
Loop time of 1.19209e-06 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 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: 187 ave 187 max 187 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 52 ave 52 max 52 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 52
Ave neighs/atom = 26
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -5.5484119848546 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
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
create_atoms CPU = 4.19617e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6.11476
ghost atom cutoff = 6.11476
binsize = 3.05738, bins = 2 2 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.11476
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.081 | 5.081 | 5.081 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.736472 0 3.736472 0 3.736472 -11.732882 -334567.43 -334567.43 -334567.43 -334567.43 -334567.43 0 -1.3639404e-11 -1.3639404e-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 1 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: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 52 ave 52 max 52 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 52
Ave neighs/atom = 26
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -5.86644106131875 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
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
create_atoms CPU = 2.21729e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6.11476
ghost atom cutoff = 6.11476
binsize = 3.05738, bins = 2 2 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.11476
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.081 | 5.081 | 5.081 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.675756 0 3.675756 0 3.675756 -12.282169 -383886.7 -383886.7 -383886.7 -383886.7 -383886.7 -1.4326515e-11 -3.5816287e-12 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 1 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: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 100 ave 100 max 100 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 100
Ave neighs/atom = 50
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -6.14108469412335 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
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
create_atoms CPU = 2.38419e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6.11476
ghost atom cutoff = 6.11476
binsize = 3.05738, bins = 2 2 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.11476
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.081 | 5.081 | 5.081 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.621304 0 3.621304 0 3.621304 -12.876575 -500514.62 -500514.62 -500514.62 -500514.62 -500514.62 -3.7456365e-12 -1.6855364e-11 -1.8728183e-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 1 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: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 100 ave 100 max 100 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 100
Ave neighs/atom = 50
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -6.43828771945825 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
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
create_atoms CPU = 1.69277e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6.11476
ghost atom cutoff = 6.11476
binsize = 3.05738, bins = 2 2 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.11476
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.081 | 5.081 | 5.081 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.571945 0 3.571945 0 3.571945 -13.53588 -597866.24 -597866.24 -597866.24 -597866.24 -597866.24 3.9030696e-12 -1.3660744e-11 -1.1709209e-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 1 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: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 100 ave 100 max 100 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 100
Ave neighs/atom = 50
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -6.76794006055535 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
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
create_atoms CPU = 2.40803e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6.11476
ghost atom cutoff = 6.11476
binsize = 3.05738, bins = 2 2 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.11476
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.081 | 5.081 | 5.081 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.526805 0 3.526805 0 3.526805 -14.207764 -659906.85 -659906.85 -659906.85 -659906.85 -659906.85 0 2.0274318e-12 4.0548635e-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 1 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: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 116 ave 116 max 116 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 116
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -7.10388201265865 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
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
create_atoms CPU = 1.88351e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6.11476
ghost atom cutoff = 6.11476
binsize = 3.05738, bins = 2 2 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.11476
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.081 | 5.081 | 5.081 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.485221 0 3.485221 0 3.485221 -14.85695 -692740.96 -692740.96 -692740.96 -692740.96 -692740.96 -8.4034886e-12 -1.6806977e-11 -1.6806977e-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 1 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: 187 ave 187 max 187 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 116 ave 116 max 116 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 116
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -7.42847491574665 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
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
create_atoms CPU = 2.40803e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6.11476
ghost atom cutoff = 6.11476
binsize = 3.05738, bins = 2 2 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.11476
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.081 | 5.081 | 5.081 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.446673 0 3.446673 0 3.446673 -15.462165 -697773.7 -697773.7 -697773.7 -697773.7 -697773.7 1.5205069e-11 5.4303817e-12 6.516458e-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 1 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: 187 ave 187 max 187 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 116 ave 116 max 116 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 116
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -7.7310826895428 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
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
create_atoms CPU = 2.09808e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6.11476
ghost atom cutoff = 6.11476
binsize = 3.05738, bins = 2 2 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.11476
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.081 | 5.081 | 5.081 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.410747 0 3.410747 0 3.410747 -16.004926 -669092.93 -669092.93 -669092.93 -669092.93 -669092.93 6.7245516e-12 1.4569862e-11 2.4656689e-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 1 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: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 116 ave 116 max 116 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 116
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -8.00246313772335 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
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
create_atoms CPU = 2.09808e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6.11476
ghost atom cutoff = 6.11476
binsize = 3.05738, bins = 2 2 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.11476
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.081 | 5.081 | 5.081 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.377109 0 3.377109 0 3.377109 -16.471106 -610545.06 -610545.06 -610545.06 -610545.06 -610545.06 2.5400838e-11 6.9275012e-12 6.9275012e-12
Loop time of 0 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 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: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 116 ave 116 max 116 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 116
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -8.23555299836765 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
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
create_atoms CPU = 2.19345e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6.11476
ghost atom cutoff = 6.11476
binsize = 3.05738, bins = 2 2 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.11476
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.081 | 5.081 | 5.081 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.345486 0 3.345486 0 3.345486 -16.853086 -527289.43 -527289.43 -527289.43 -527289.43 -527289.43 1.6626888e-11 1.6626888e-11 1.6626888e-11
Loop time of 0 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 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: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 116 ave 116 max 116 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 116
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -8.42654285589375 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
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
create_atoms CPU = 2.28882e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6.11476
ghost atom cutoff = 6.11476
binsize = 3.05738, bins = 2 2 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.11476
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.081 | 5.081 | 5.081 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.315649 0 3.315649 0 3.315649 -17.153396 -441503.08 -441503.08 -441503.08 -441503.08 -441503.08 9.7598903e-12 1.8909787e-11 1.8299794e-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 1 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: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 116 ave 116 max 116 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 116
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -8.5766981012012 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
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
create_atoms CPU = 2.19345e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6.11476
ghost atom cutoff = 6.11476
binsize = 3.05738, bins = 2 2 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.11476
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.081 | 5.081 | 5.081 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.287408 0 3.287408 0 3.287408 -17.384401 -359714.45 -359714.45 -359714.45 -359714.45 -359714.45 -3.1292465e-12 1.8775479e-12 1.8775479e-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 1 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: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 116 ave 116 max 116 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 116
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -8.6922004422001 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
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
create_atoms CPU = 1.69277e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6.11476
ghost atom cutoff = 6.11476
binsize = 3.05738, bins = 2 2 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.11476
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.081 | 5.081 | 5.081 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.2606 0 3.2606 0 3.2606 -17.557008 -281576.82 -281576.82 -281576.82 -281576.82 -281576.82 1.2427385e-12 6.3740456e-12 6.3740456e-12
Loop time of 0 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 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: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 116 ave 116 max 116 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 116
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -8.77850406519655 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
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
create_atoms CPU = 2.5034e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6.11476
ghost atom cutoff = 6.11476
binsize = 3.05738, bins = 2 2 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.11476
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.081 | 5.081 | 5.081 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.235087 0 3.235087 0 3.235087 -17.680124 -206789.14 -206789.14 -206789.14 -206789.14 -206789.14 3.283543e-12 -2.2984801e-12 -1.9701258e-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 1 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: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 116 ave 116 max 116 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 116
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -8.84006197007115 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
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
create_atoms CPU = 2.5034e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6.11476
ghost atom cutoff = 6.11476
binsize = 3.05738, bins = 2 2 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.11476
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.081 | 5.081 | 5.081 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.210749 0 3.210749 0 3.210749 -17.761095 -135082.38 -135082.38 -135082.38 -135082.38 -135082.38 -1.3435119e-12 -2.0152679e-12 -1.3435119e-12
Loop time of 0 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 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: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 116 ave 116 max 116 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 116
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -8.88054764340495 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
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
create_atoms CPU = 2.59876e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6.11476
ghost atom cutoff = 6.11476
binsize = 3.05738, bins = 2 2 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.11476
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.081 | 5.081 | 5.081 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.187484 0 3.187484 0 3.187484 -17.806019 -66224.408 -66224.408 -66224.408 -66224.408 -66224.408 0 -4.1194365e-12 8.238873e-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 1 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: 187 ave 187 max 187 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 116 ave 116 max 116 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 116
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -8.9030092522636 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
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
create_atoms CPU = 4.91142e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6.11476
ghost atom cutoff = 6.11476
binsize = 3.05738, bins = 2 2 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.11476
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.081 | 5.081 | 5.081 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.1652 0 3.1652 0 3.1652 -17.82 0.0047095538 0.0047095538 0.0047095538 0.0047095538 0.0047095538 0 -5.6094091e-12 -5.6094091e-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 1 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: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 116 ave 116 max 116 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 116
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -8.9099998106661 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
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
create_atoms CPU = 2.12193e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6.11476
ghost atom cutoff = 6.11476
binsize = 3.05738, bins = 2 2 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.11476
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.081 | 5.081 | 5.081 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.15003 0 3.15003 0 3.15003 -17.813502 46360.082 46360.082 46360.082 46360.082 46360.082 -8.5362628e-12 -8.5362628e-12 -8.5362628e-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 1 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: 187 ave 187 max 187 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 116 ave 116 max 116 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 116
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -8.906750830392 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
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
create_atoms CPU = 1.90735e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6.11476
ghost atom cutoff = 6.11476
binsize = 3.05738, bins = 2 2 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.11476
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.081 | 5.081 | 5.081 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.134063 0 3.134063 0 3.134063 -17.79231 97774.235 97774.235 97774.235 97774.235 97774.235 2.8891323e-12 1.4445661e-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 1 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: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 116 ave 116 max 116 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 116
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -8.8961549720118 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
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
create_atoms CPU = 2.19345e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6.11476
ghost atom cutoff = 6.11476
binsize = 3.05738, bins = 2 2 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.11476
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.081 | 5.081 | 5.081 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.117213 0 3.117213 0 3.117213 -17.753445 155023.55 155023.55 155023.55 155023.55 155023.55 -5.8724747e-12 -2.9362373e-12 0
Loop time of 1.19209e-06 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 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: 187 ave 187 max 187 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 116 ave 116 max 116 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 116
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -8.8767222959121 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
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
create_atoms CPU = 2.19345e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6.11476
ghost atom cutoff = 6.11476
binsize = 3.05738, bins = 2 2 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.11476
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.081 | 5.081 | 5.081 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.099376 0 3.099376 0 3.099376 -17.693204 219071.02 219071.02 219071.02 219071.02 219071.02 5.9744481e-12 2.987224e-12 5.9744481e-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 1 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: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 116 ave 116 max 116 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 116
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -8.8466018716908 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
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
create_atoms CPU = 1.69277e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6.11476
ghost atom cutoff = 6.11476
binsize = 3.05738, bins = 2 2 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.11476
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.081 | 5.081 | 5.081 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.080427 0 3.080427 0 3.080427 -17.606933 291112.34 291112.34 291112.34 291112.34 291112.34 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 1 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: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 116 ave 116 max 116 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 116
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -8.80346643145395 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
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
create_atoms CPU = 2.19345e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6.11476
ghost atom cutoff = 6.11476
binsize = 3.05738, bins = 2 2 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.11476
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.081 | 5.081 | 5.081 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.060221 0 3.060221 0 3.060221 -17.488745 372624.07 372624.07 372624.07 372624.07 372624.07 0 3.1033604e-12 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 1 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: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 116 ave 116 max 116 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 116
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -8.7443725496993 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
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
create_atoms CPU = 3.09944e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6.11476
ghost atom cutoff = 6.11476
binsize = 3.05738, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.11476
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.111 | 5.111 | 5.111 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.038577 0 3.038577 0 3.038577 -17.331043 465499.07 465499.07 465499.07 465499.07 465499.07 1.2680601e-11 3.1701503e-11 1.2680601e-11
Loop time of 0 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 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: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 128
Ave neighs/atom = 64
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -8.6655216814212 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
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
create_atoms CPU = 2.09808e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6.11476
ghost atom cutoff = 6.11476
binsize = 3.05738, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.11476
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.111 | 5.111 | 5.111 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.015276 0 3.015276 0 3.015276 -17.123929 572162.37 572162.37 572162.37 572162.37 572162.37 1.2976853e-11 -1.9465279e-11 -1.2976853e-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 1 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: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 128
Ave neighs/atom = 64
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -8.5619646279287 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
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
create_atoms CPU = 2.5034e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6.11476
ghost atom cutoff = 6.11476
binsize = 3.05738, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.11476
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.111 | 5.111 | 5.111 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 2.990043 0 2.990043 0 2.990043 -16.854035 697997.65 697997.65 697997.65 697997.65 697997.65 0 4.6578589e-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 1 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: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 128
Ave neighs/atom = 64
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -8.4270176339508 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
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
create_atoms CPU = 2.09808e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6.11476
ghost atom cutoff = 6.11476
binsize = 3.05738, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.11476
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.111 | 5.111 | 5.111 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 2.962528 0 2.962528 0 2.962528 -16.500377 856142.2 856142.2 856142.2 856142.2 856142.2 2.7364857e-11 4.78885e-11 5.4729715e-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 1 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: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 128
Ave neighs/atom = 64
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -8.2501882565371 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
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
create_atoms CPU = 2.59876e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6.11476
ghost atom cutoff = 6.11476
binsize = 3.05738, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.11476
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.111 | 5.111 | 5.111 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 2.932276 0 2.932276 0 2.932276 -16.030953 1057298.8 1057298.8 1057298.8 1057298.8 1057298.8 0 -2.8220587e-11 -2.8220587e-11
Loop time of 0 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 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: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 128
Ave neighs/atom = 64
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -8.0154767418034 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
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
create_atoms CPU = 2.21729e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6.11476
ghost atom cutoff = 6.11476
binsize = 3.05738, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.11476
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.111 | 5.111 | 5.111 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 2.898683 0 2.898683 0 2.898683 -15.398296 1318478.6 1318478.6 1318478.6 1318478.6 1318478.6 1.4606576e-11 -2.9213151e-11 -7.3032878e-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 1 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: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 128
Ave neighs/atom = 64
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -7.699148215518 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
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
create_atoms CPU = 2.71797e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6.11476
ghost atom cutoff = 6.11476
binsize = 3.05738, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.11476
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.111 | 5.111 | 5.111 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 2.860918 0 2.860918 0 2.860918 -14.518359 1702739.4 1702739.4 1702739.4 1702739.4 1702739.4 0 -1.0634875e-10 -1.2154143e-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 1 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: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 128
Ave neighs/atom = 64
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -7.2591795309412 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
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
create_atoms CPU = 2.19345e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6.11476
ghost atom cutoff = 6.11476
binsize = 3.05738, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.11476
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.111 | 5.111 | 5.111 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 2.817795 0 2.817795 0 2.817795 -13.230076 2284745.1 2284745.1 2284745.1 2284745.1 2284745.1 0 -3.1801851e-11 6.3603702e-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 1 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: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 128
Ave neighs/atom = 64
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -6.6150381235527 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
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
create_atoms CPU = 2.21729e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6.11476
ghost atom cutoff = 6.11476
binsize = 3.05738, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.11476
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.111 | 5.111 | 5.111 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 2.767541 0 2.767541 0 2.767541 -11.243275 3174936.5 3174936.5 3174936.5 3174936.5 3174936.5 -3.3565907e-11 2.6852726e-10 3.0209316e-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 1 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: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 176 ave 176 max 176 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 176
Ave neighs/atom = 88
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -5.62163768073815 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
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
create_atoms CPU = 5.98431e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6.11476
ghost atom cutoff = 6.11476
binsize = 3.05738, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.11476
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.111 | 5.111 | 5.111 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 2.707317 0 2.707317 0 2.707317 -8.0055826 4514218.3 4514218.3 4514218.3 4514218.3 4514218.3 1.0756835e-10 2.151367e-10 2.5099281e-10
Loop time of 1.19209e-06 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 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: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 224 ave 224 max 224 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 224
Ave neighs/atom = 112
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -4.00279131591777 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
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
create_atoms CPU = 1.81198e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6.11476
ghost atom cutoff = 6.11476
binsize = 3.05738, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.11476
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.111 | 5.111 | 5.111 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 2.632166 0 2.632166 0 2.632166 -2.8364965 5666539.3 5666539.3 5666539.3 5666539.3 5666539.3 1.1704746e-10 7.8031643e-11 -3.9015821e-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 1 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: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 224 ave 224 max 224 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 224
Ave neighs/atom = 112
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -1.41824825189746 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
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
create_atoms CPU = 8.01086e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6.11476
ghost atom cutoff = 6.11476
binsize = 3.05738, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.11476
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.111 | 5.111 | 5.111 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 2.53216 0 2.53216 0 2.53216 4.5701272 6193955.3 6193955.3 6193955.3 6193955.3 6193955.3 0 -5.258821e-10 -5.258821e-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 1 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: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 224 ave 224 max 224 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 224
Ave neighs/atom = 112
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: 2.28506361004375 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
Total wall time: 0:00:01