LAMMPS (23 Jun 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 3.52942 3.52942 3.52942
Created orthogonal box = (0 0 0) to (3.52942 3.52942 3.52942)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (3.52942 3.52942 3.52942)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Your simulation uses code contributions which should be cited:
- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6
- OpenKIM potential: https://openkim.org/cite/MO_063626065437_002#item-citation
The log file lists these citations in BibTeX format.
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 2 2 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
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) = 5.082 | 5.082 | 5.082 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 1 0 3.52942 0 3.52942 0 3.52942 -1.0968935 -55062.756 -55062.756 -55062.756 -55062.756 -55062.756 0 0 0
Loop time of 2.094e-06 on 1 procs for 0 steps with 1 atoms
95.5% 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 | | 2.094e-06 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 63 ave 63 max 63 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: 18 ave 18 max 18 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 18
Ave neighs/atom = 18
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -1.09689346603581 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 3.292936 3.292936 3.292936
Created orthogonal box = (0 0 0) to (3.292936 3.292936 3.292936)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (3.292936 3.292936 3.292936)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 2 2 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
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) = 5.082 | 5.082 | 5.082 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 1 0 3.292936 0 3.292936 0 3.292936 -1.4414067 -80605.551 -80605.551 -80605.551 -80605.551 -80605.551 0 0 0
Loop time of 4.91e-07 on 1 procs for 0 steps with 1 atoms
203.7% 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 | | 4.91e-07 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 63 ave 63 max 63 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: 26 ave 26 max 26 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 26
Ave neighs/atom = 26
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -1.44140669197289 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 3.146373 3.146373 3.146373
Created orthogonal box = (0 0 0) to (3.146373 3.146373 3.146373)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (3.146373 3.146373 3.146373)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 2 2 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
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) = 5.082 | 5.082 | 5.082 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 1 0 3.146373 0 3.146373 0 3.146373 -1.6981005 -100627.72 -100627.72 -100627.72 -100627.72 -100627.72 0 0 0
Loop time of 6.82e-07 on 1 procs for 0 steps with 1 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 | | 6.82e-07 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 63 ave 63 max 63 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: 26 ave 26 max 26 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 26
Ave neighs/atom = 26
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -1.69810045507115 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 3.039888 3.039888 3.039888
Created orthogonal box = (0 0 0) to (3.039888 3.039888 3.039888)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (3.039888 3.039888 3.039888)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 2 2 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
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) = 5.082 | 5.082 | 5.082 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 1 0 3.039888 0 3.039888 0 3.039888 -1.9050984 -116698.01 -116698.01 -116698.01 -116698.01 -116698.01 0 0 0
Loop time of 7.12e-07 on 1 procs for 0 steps with 1 atoms
140.4% 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 | | 7.12e-07 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 63 ave 63 max 63 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: 26 ave 26 max 26 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 26
Ave neighs/atom = 26
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -1.9050984283267 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 2.956203 2.956203 2.956203
Created orthogonal box = (0 0 0) to (2.956203 2.956203 2.956203)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (2.956203 2.956203 2.956203)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
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) = 5.113 | 5.113 | 5.113 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 1 0 2.956203 0 2.956203 0 2.956203 -2.0784654 -129553.66 -129553.66 -129553.66 -129553.66 -129553.66 0 0 0
Loop time of 6.81e-07 on 1 procs for 0 steps with 1 atoms
293.7% 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 | | 6.81e-07 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 215 ave 215 max 215 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 32 ave 32 max 32 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 32
Ave neighs/atom = 32
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -2.07846540218598 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 2.887256 2.887256 2.887256
Created orthogonal box = (0 0 0) to (2.887256 2.887256 2.887256)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (2.887256 2.887256 2.887256)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
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) = 5.113 | 5.113 | 5.113 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 1 0 2.887256 0 2.887256 0 2.887256 -2.2268342 -139628.38 -139628.38 -139628.38 -139628.38 -139628.38 0 0 0
Loop time of 6.91e-07 on 1 procs for 0 steps with 1 atoms
289.4% 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 | | 6.91e-07 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 215 ave 215 max 215 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 32 ave 32 max 32 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 32
Ave neighs/atom = 32
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -2.22683417758381 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 2.828625 2.828625 2.828625
Created orthogonal box = (0 0 0) to (2.828625 2.828625 2.828625)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (2.828625 2.828625 2.828625)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
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) = 5.113 | 5.113 | 5.113 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 1 0 2.828625 0 2.828625 0 2.828625 -2.355512 -147210.86 -147210.86 -147210.86 -147210.86 -147210.86 0 0 0
Loop time of 6.91e-07 on 1 procs for 0 steps with 1 atoms
289.4% 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 | | 6.91e-07 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 215 ave 215 max 215 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 32 ave 32 max 32 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 32
Ave neighs/atom = 32
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -2.35551199187692 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 2.777621 2.777621 2.777621
Created orthogonal box = (0 0 0) to (2.777621 2.777621 2.777621)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (2.777621 2.777621 2.777621)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
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) = 5.113 | 5.113 | 5.113 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 1 0 2.777621 0 2.777621 0 2.777621 -2.4680539 -152508.65 -152508.65 -152508.65 -152508.65 -152508.65 0 0 0
Loop time of 9.12e-07 on 1 procs for 0 steps with 1 atoms
219.3% 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 | | 9.12e-07 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 215 ave 215 max 215 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 32 ave 32 max 32 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 32
Ave neighs/atom = 32
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -2.46805391099379 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 2.732486 2.732486 2.732486
Created orthogonal box = (0 0 0) to (2.732486 2.732486 2.732486)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (2.732486 2.732486 2.732486)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
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) = 5.113 | 5.113 | 5.113 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 1 0 2.732486 0 2.732486 0 2.732486 -2.5669896 -155679.23 -155679.23 -155679.23 -155679.23 -155679.23 0 0 0
Loop time of 8.71e-07 on 1 procs for 0 steps with 1 atoms
229.6% 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 | | 8.71e-07 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 215 ave 215 max 215 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 32 ave 32 max 32 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 32
Ave neighs/atom = 32
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -2.56698964792179 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 2.692008 2.692008 2.692008
Created orthogonal box = (0 0 0) to (2.692008 2.692008 2.692008)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (2.692008 2.692008 2.692008)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
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) = 5.113 | 5.113 | 5.113 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 1 0 2.692008 0 2.692008 0 2.692008 -2.6541999 -156846.79 -156846.79 -156846.79 -156846.79 -156846.79 0 0 0
Loop time of 1.253e-06 on 1 procs for 0 steps with 1 atoms
159.6% 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 | | 1.253e-06 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 215 ave 215 max 215 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 32 ave 32 max 32 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 32
Ave neighs/atom = 32
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -2.65419994021907 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 2.655315 2.655315 2.655315
Created orthogonal box = (0 0 0) to (2.655315 2.655315 2.655315)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (2.655315 2.655315 2.655315)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
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) = 5.113 | 5.113 | 5.113 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 1 0 2.655315 0 2.655315 0 2.655315 -2.7311344 -156112.27 -156112.27 -156112.27 -156112.27 -156112.27 0 0 0
Loop time of 8.62e-07 on 1 procs for 0 steps with 1 atoms
232.0% 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 | | 8.62e-07 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 215 ave 215 max 215 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 56 ave 56 max 56 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 56
Ave neighs/atom = 56
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -2.73113442798448 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 2.621759 2.621759 2.621759
Created orthogonal box = (0 0 0) to (2.621759 2.621759 2.621759)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (2.621759 2.621759 2.621759)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
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) = 5.113 | 5.113 | 5.113 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 1 0 2.621759 0 2.621759 0 2.621759 -2.7989402 -153559.57 -153559.57 -153559.57 -153559.57 -153559.57 0 0 0
Loop time of 8.52e-07 on 1 procs for 0 steps with 1 atoms
234.7% 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 | | 8.52e-07 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 215 ave 215 max 215 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 56 ave 56 max 56 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 56
Ave neighs/atom = 56
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -2.79894024928633 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 2.590847 2.590847 2.590847
Created orthogonal box = (0 0 0) to (2.590847 2.590847 2.590847)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (2.590847 2.590847 2.590847)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
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) = 5.113 | 5.113 | 5.113 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 1 0 2.590847 0 2.590847 0 2.590847 -2.8585423 -149260 -149260 -149260 -149260 -149260 0 0 0
Loop time of 6.61e-07 on 1 procs for 0 steps with 1 atoms
151.3% 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 | | 6.61e-07 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 215 ave 215 max 215 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 56 ave 56 max 56 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 56
Ave neighs/atom = 56
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -2.85854234904306 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 2.562191 2.562191 2.562191
Created orthogonal box = (0 0 0) to (2.562191 2.562191 2.562191)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (2.562191 2.562191 2.562191)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
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) = 5.113 | 5.113 | 5.113 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 1 0 2.562191 0 2.562191 0 2.562191 -2.9107093 -143274.53 -143274.53 -143274.53 -143274.53 -143274.53 0 0 0
Loop time of 1.142e-06 on 1 procs for 0 steps with 1 atoms
175.1% 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 | | 1.142e-06 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 215 ave 215 max 215 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 56 ave 56 max 56 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 56
Ave neighs/atom = 56
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -2.91070931284624 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 2.535484 2.535484 2.535484
Created orthogonal box = (0 0 0) to (2.535484 2.535484 2.535484)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (2.535484 2.535484 2.535484)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
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) = 5.113 | 5.113 | 5.113 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 1 0 2.535484 0 2.535484 0 2.535484 -2.9560809 -135656.42 -135656.42 -135656.42 -135656.42 -135656.42 0 0 0
Loop time of 8.61e-07 on 1 procs for 0 steps with 1 atoms
232.3% 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 | | 8.61e-07 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 215 ave 215 max 215 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 56 ave 56 max 56 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 56
Ave neighs/atom = 56
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -2.95608086649386 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 2.510479 2.510479 2.510479
Created orthogonal box = (0 0 0) to (2.510479 2.510479 2.510479)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (2.510479 2.510479 2.510479)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
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) = 5.113 | 5.113 | 5.113 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 1 0 2.510479 0 2.510479 0 2.510479 -2.9951979 -126453.09 -126453.09 -126453.09 -126453.09 -126453.09 0 0 0
Loop time of 6.81e-07 on 1 procs for 0 steps with 1 atoms
293.7% 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 | | 6.81e-07 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 215 ave 215 max 215 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 56 ave 56 max 56 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 56
Ave neighs/atom = 56
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -2.99519788020176 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 2.486971 2.486971 2.486971
Created orthogonal box = (0 0 0) to (2.486971 2.486971 2.486971)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (2.486971 2.486971 2.486971)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
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) = 5.113 | 5.113 | 5.113 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 1 0 2.486971 0 2.486971 0 2.486971 -3.0285286 -115705.94 -115705.94 -115705.94 -115705.94 -115705.94 0 0 0
Loop time of 6.71e-07 on 1 procs for 0 steps with 1 atoms
298.1% 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 | | 6.71e-07 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 215 ave 215 max 215 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 56 ave 56 max 56 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 56
Ave neighs/atom = 56
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -3.0285286299523 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 2.464791 2.464791 2.464791
Created orthogonal box = (0 0 0) to (2.464791 2.464791 2.464791)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (2.464791 2.464791 2.464791)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
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) = 5.113 | 5.113 | 5.113 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 1 0 2.464791 0 2.464791 0 2.464791 -3.0564769 -103452.48 -103452.48 -103452.48 -103452.48 -103452.48 0 0 0
Loop time of 8.72e-07 on 1 procs for 0 steps with 1 atoms
229.4% 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 | | 8.72e-07 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 215 ave 215 max 215 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 56 ave 56 max 56 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 56
Ave neighs/atom = 56
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -3.05647690809583 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 2.443796 2.443796 2.443796
Created orthogonal box = (0 0 0) to (2.443796 2.443796 2.443796)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (2.443796 2.443796 2.443796)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
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) = 5.113 | 5.113 | 5.113 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 1 0 2.443796 0 2.443796 0 2.443796 -3.0793971 -89725.82 -89725.82 -89725.82 -89725.82 -89725.82 0 0 0
Loop time of 8.22e-07 on 1 procs for 0 steps with 1 atoms
243.3% 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 | | 8.22e-07 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 215 ave 215 max 215 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 80 ave 80 max 80 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 80
Ave neighs/atom = 80
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -3.07939711660179 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 2.423868 2.423868 2.423868
Created orthogonal box = (0 0 0) to (2.423868 2.423868 2.423868)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (2.423868 2.423868 2.423868)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
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) = 5.113 | 5.113 | 5.113 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 1 0 2.423868 0 2.423868 0 2.423868 -3.0975983 -74558.289 -74558.289 -74558.289 -74558.289 -74558.289 0 0 0
Loop time of 8.51e-07 on 1 procs for 0 steps with 1 atoms
117.5% 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 | | 8.51e-07 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 215 ave 215 max 215 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 80 ave 80 max 80 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 80
Ave neighs/atom = 80
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -3.09759830558742 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 2.404902 2.404902 2.404902
Created orthogonal box = (0 0 0) to (2.404902 2.404902 2.404902)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (2.404902 2.404902 2.404902)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
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) = 5.113 | 5.113 | 5.113 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 1 0 2.404902 0 2.404902 0 2.404902 -3.1113591 -57976.455 -57976.455 -57976.455 -57976.455 -57976.455 0 0 0
Loop time of 8.81e-07 on 1 procs for 0 steps with 1 atoms
113.5% 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 | | 8.81e-07 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 215 ave 215 max 215 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 80 ave 80 max 80 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 80
Ave neighs/atom = 80
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -3.1113591160816 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 2.38681 2.38681 2.38681
Created orthogonal box = (0 0 0) to (2.38681 2.38681 2.38681)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (2.38681 2.38681 2.38681)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
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) = 5.113 | 5.113 | 5.113 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 1 0 2.38681 0 2.38681 0 2.38681 -3.1209259 -40006.581 -40006.581 -40006.581 -40006.581 -40006.581 0 0 0
Loop time of 1.062e-06 on 1 procs for 0 steps with 1 atoms
94.2% 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 | | 1.062e-06 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 215 ave 215 max 215 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 80 ave 80 max 80 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 80
Ave neighs/atom = 80
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -3.12092590905251 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 2.369515 2.369515 2.369515
Created orthogonal box = (0 0 0) to (2.369515 2.369515 2.369515)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (2.369515 2.369515 2.369515)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
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) = 5.113 | 5.113 | 5.113 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 1 0 2.369515 0 2.369515 0 2.369515 -3.1265206 -20672.394 -20672.394 -20672.394 -20672.394 -20672.394 0 0 0
Loop time of 8.72e-07 on 1 procs for 0 steps with 1 atoms
114.7% 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 | | 8.72e-07 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 215 ave 215 max 215 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 80 ave 80 max 80 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 80
Ave neighs/atom = 80
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -3.1265206468214 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 2.35295 2.35295 2.35295
Created orthogonal box = (0 0 0) to (2.35295 2.35295 2.35295)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (2.35295 2.35295 2.35295)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
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) = 5.113 | 5.113 | 5.113 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 1 0 2.35295 0 2.35295 0 2.35295 -3.1283437 3.8342163 3.8342163 3.8342163 3.8342163 3.8342163 0 0 0
Loop time of 6.72e-07 on 1 procs for 0 steps with 1 atoms
297.6% 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 | | 6.72e-07 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 215 ave 215 max 215 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 80 ave 80 max 80 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 80
Ave neighs/atom = 80
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -3.12834374241721 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 2.336203 2.336203 2.336203
Created orthogonal box = (0 0 0) to (2.336203 2.336203 2.336203)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (2.336203 2.336203 2.336203)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
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) = 5.113 | 5.113 | 5.113 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 1 0 2.336203 0 2.336203 0 2.336203 -3.1263799 23245.307 23245.307 23245.307 23245.307 23245.307 0 0 0
Loop time of 6.92e-07 on 1 procs for 0 steps with 1 atoms
144.5% 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 | | 6.92e-07 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 215 ave 215 max 215 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 80 ave 80 max 80 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 80
Ave neighs/atom = 80
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -3.12637990639654 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 2.318945 2.318945 2.318945
Created orthogonal box = (0 0 0) to (2.318945 2.318945 2.318945)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (2.318945 2.318945 2.318945)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
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) = 5.113 | 5.113 | 5.113 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 1 0 2.318945 0 2.318945 0 2.318945 -3.1200266 49873.596 49873.596 49873.596 49873.596 49873.596 0 0 0
Loop time of 6.81e-07 on 1 procs for 0 steps with 1 atoms
146.8% 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 | | 6.81e-07 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 215 ave 215 max 215 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 80 ave 80 max 80 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 80
Ave neighs/atom = 80
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -3.12002657829169 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 2.301144 2.301144 2.301144
Created orthogonal box = (0 0 0) to (2.301144 2.301144 2.301144)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (2.301144 2.301144 2.301144)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
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) = 5.113 | 5.113 | 5.113 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 1 0 2.301144 0 2.301144 0 2.301144 -3.1084926 80444.771 80444.771 80444.771 80444.771 80444.771 0 0 0
Loop time of 6.71e-07 on 1 procs for 0 steps with 1 atoms
149.0% 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 | | 6.71e-07 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 215 ave 215 max 215 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 80 ave 80 max 80 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 80
Ave neighs/atom = 80
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -3.10849261570982 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 2.282765 2.282765 2.282765
Created orthogonal box = (0 0 0) to (2.282765 2.282765 2.282765)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (2.282765 2.282765 2.282765)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
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) = 5.113 | 5.113 | 5.113 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 1 0 2.282765 0 2.282765 0 2.282765 -3.0908364 115624.48 115624.48 115624.48 115624.48 115624.48 0 0 0
Loop time of 8.71e-07 on 1 procs for 0 steps with 1 atoms
229.6% 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 | | 8.71e-07 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 215 ave 215 max 215 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 80 ave 80 max 80 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 80
Ave neighs/atom = 80
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -3.09083639474036 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 2.263769 2.263769 2.263769
Created orthogonal box = (0 0 0) to (2.263769 2.263769 2.263769)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (2.263769 2.263769 2.263769)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
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) = 5.113 | 5.113 | 5.113 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 1 0 2.263769 0 2.263769 0 2.263769 -3.0659319 156215.1 156215.1 156215.1 156215.1 156215.1 0 0 0
Loop time of 7.11e-07 on 1 procs for 0 steps with 1 atoms
140.6% 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 | | 7.11e-07 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 215 ave 215 max 215 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 80 ave 80 max 80 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 80
Ave neighs/atom = 80
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -3.06593186933812 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 2.244112 2.244112 2.244112
Created orthogonal box = (0 0 0) to (2.244112 2.244112 2.244112)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (2.244112 2.244112 2.244112)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
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) = 5.113 | 5.113 | 5.113 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 1 0 2.244112 0 2.244112 0 2.244112 -3.0324248 203190.72 203190.72 203190.72 203190.72 203190.72 0 0 0
Loop time of 7.22e-07 on 1 procs for 0 steps with 1 atoms
138.5% 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 | | 7.22e-07 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 215 ave 215 max 215 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 80 ave 80 max 80 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 80
Ave neighs/atom = 80
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -3.03242477444162 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 2.223748 2.223748 2.223748
Created orthogonal box = (0 0 0) to (2.223748 2.223748 2.223748)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (2.223748 2.223748 2.223748)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
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) = 5.113 | 5.113 | 5.113 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 1 0 2.223748 0 2.223748 0 2.223748 -2.9886856 257731.66 257731.66 257731.66 257731.66 257731.66 0 0 0
Loop time of 7.41e-07 on 1 procs for 0 steps with 1 atoms
135.0% 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 | | 7.41e-07 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 215 ave 215 max 215 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 80 ave 80 max 80 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 80
Ave neighs/atom = 80
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -2.98868557101531 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 2.202624 2.202624 2.202624
Created orthogonal box = (0 0 0) to (2.202624 2.202624 2.202624)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (2.202624 2.202624 2.202624)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
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) = 5.113 | 5.113 | 5.113 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 1 0 2.202624 0 2.202624 0 2.202624 -2.9327351 321289.98 321289.98 321289.98 321289.98 321289.98 0 0 0
Loop time of 7.62e-07 on 1 procs for 0 steps with 1 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 | | 7.62e-07 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 215 ave 215 max 215 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 80 ave 80 max 80 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 80
Ave neighs/atom = 80
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -2.93273508410667 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 2.18068 2.18068 2.18068
Created orthogonal box = (0 0 0) to (2.18068 2.18068 2.18068)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (2.18068 2.18068 2.18068)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
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) = 5.113 | 5.113 | 5.113 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 1 0 2.18068 0 2.18068 0 2.18068 -2.8621556 395662.86 395662.86 395662.86 395662.86 395662.86 0 0 0
Loop time of 6.82e-07 on 1 procs for 0 steps with 1 atoms
146.6% 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 | | 6.82e-07 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 215 ave 215 max 215 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 80 ave 80 max 80 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 80
Ave neighs/atom = 80
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -2.86215560773383 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 2.157851 2.157851 2.157851
Created orthogonal box = (0 0 0) to (2.157851 2.157851 2.157851)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (2.157851 2.157851 2.157851)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
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) = 5.113 | 5.113 | 5.113 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 1 0 2.157851 0 2.157851 0 2.157851 -2.7739865 483080.12 483080.12 483080.12 483080.12 483080.12 0 0 0
Loop time of 8.61e-07 on 1 procs for 0 steps with 1 atoms
116.1% 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 | | 8.61e-07 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 215 ave 215 max 215 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 80 ave 80 max 80 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 80
Ave neighs/atom = 80
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -2.77398649950287 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 2.134061 2.134061 2.134061
Created orthogonal box = (0 0 0) to (2.134061 2.134061 2.134061)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (2.134061 2.134061 2.134061)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
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) = 5.113 | 5.113 | 5.113 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 1 0 2.134061 0 2.134061 0 2.134061 -2.6645582 586352.31 586352.31 586352.31 586352.31 586352.31 0 0 0
Loop time of 6.51e-07 on 1 procs for 0 steps with 1 atoms
153.6% 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 | | 6.51e-07 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 215 ave 215 max 215 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 80 ave 80 max 80 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 80
Ave neighs/atom = 80
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -2.6645581533082 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 2.109227 2.109227 2.109227
Created orthogonal box = (0 0 0) to (2.109227 2.109227 2.109227)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (2.109227 2.109227 2.109227)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
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) = 5.113 | 5.113 | 5.113 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 1 0 2.109227 0 2.109227 0 2.109227 -2.5293154 709027.69 709027.69 709027.69 709027.69 709027.69 0 0 0
Loop time of 6.51e-07 on 1 procs for 0 steps with 1 atoms
153.6% 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 | | 6.51e-07 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 215 ave 215 max 215 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 92 ave 92 max 92 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 92
Ave neighs/atom = 92
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -2.52931535532038 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 2.083253 2.083253 2.083253
Created orthogonal box = (0 0 0) to (2.083253 2.083253 2.083253)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (2.083253 2.083253 2.083253)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
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) = 5.113 | 5.113 | 5.113 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 1 0 2.083253 0 2.083253 0 2.083253 -2.3625354 855653.06 855653.06 855653.06 855653.06 855653.06 0 0 0
Loop time of 6.72e-07 on 1 procs for 0 steps with 1 atoms
148.8% 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 | | 6.72e-07 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 215 ave 215 max 215 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 92 ave 92 max 92 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 92
Ave neighs/atom = 92
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -2.3625353734788 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 2.056029 2.056029 2.056029
Created orthogonal box = (0 0 0) to (2.056029 2.056029 2.056029)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (2.056029 2.056029 2.056029)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
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) = 5.113 | 5.113 | 5.113 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 1 0 2.056029 0 2.056029 0 2.056029 -2.1569717 1032111.5 1032111.5 1032111.5 1032111.5 1032111.5 0 0 0
Loop time of 6.61e-07 on 1 procs for 0 steps with 1 atoms
151.3% 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 | | 6.61e-07 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 215 ave 215 max 215 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 92 ave 92 max 92 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 92
Ave neighs/atom = 92
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -2.156971732427 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 2.027428 2.027428 2.027428
Created orthogonal box = (0 0 0) to (2.027428 2.027428 2.027428)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (2.027428 2.027428 2.027428)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
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) = 5.113 | 5.113 | 5.113 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 1 0 2.027428 0 2.027428 0 2.027428 -1.903357 1246107.8 1246107.8 1246107.8 1246107.8 1246107.8 0 0 0
Loop time of 7.72e-07 on 1 procs for 0 steps with 1 atoms
129.5% 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 | | 7.72e-07 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 215 ave 215 max 215 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 92 ave 92 max 92 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 92
Ave neighs/atom = 92
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -1.90335695042529 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 1.997304 1.997304 1.997304
Created orthogonal box = (0 0 0) to (1.997304 1.997304 1.997304)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (1.997304 1.997304 1.997304)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:970)
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.149 | 5.149 | 5.149 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 1 0 1.997304 0 1.997304 0 1.997304 -1.589728 1507853 1507853 1507853 1507853 1507853 0 0 0
Loop time of 6.92e-07 on 1 procs for 0 steps with 1 atoms
144.5% 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 | | 6.92e-07 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 122 ave 122 max 122 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 122
Ave neighs/atom = 122
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -1.5897280046269 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 1.965485 1.965485 1.965485
Created orthogonal box = (0 0 0) to (1.965485 1.965485 1.965485)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (1.965485 1.965485 1.965485)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:970)
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.149 | 5.149 | 5.149 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 1 0 1.965485 0 1.965485 0 1.965485 -1.2004293 1831102.5 1831102.5 1831102.5 1831102.5 1831102.5 0 0 0
Loop time of 1.112e-06 on 1 procs for 0 steps with 1 atoms
89.9% 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 | | 1.112e-06 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 122 ave 122 max 122 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 122
Ave neighs/atom = 122
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -1.20042934509407 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 1.93177 1.93177 1.93177
Created orthogonal box = (0 0 0) to (1.93177 1.93177 1.93177)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (1.93177 1.93177 1.93177)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:970)
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.149 | 5.149 | 5.149 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 1 0 1.93177 0 1.93177 0 1.93177 -0.71474165 2234657.2 2234657.2 2234657.2 2234657.2 2234657.2 0 0 0
Loop time of 6.72e-07 on 1 procs for 0 steps with 1 atoms
148.8% 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 | | 6.72e-07 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 122 ave 122 max 122 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 122
Ave neighs/atom = 122
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -0.71474164960894 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 1.895917 1.895917 1.895917
Created orthogonal box = (0 0 0) to (1.895917 1.895917 1.895917)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (1.895917 1.895917 1.895917)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:970)
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.149 | 5.149 | 5.149 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 1 0 1.895917 0 1.895917 0 1.895917 -0.10476294 2744748.4 2744748.4 2744748.4 2744748.4 2744748.4 0 0 0
Loop time of 4.71e-07 on 1 procs for 0 steps with 1 atoms
212.3% 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 | | 4.71e-07 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 146 ave 146 max 146 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 146
Ave neighs/atom = 146
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -0.10476294354939 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 1.857638 1.857638 1.857638
Created orthogonal box = (0 0 0) to (1.857638 1.857638 1.857638)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (1.857638 1.857638 1.857638)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:970)
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.149 | 5.149 | 5.149 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 1 0 1.857638 0 1.857638 0 1.857638 0.66760553 3398647 3398647 3398647 3398647 3398647 0 0 0
Loop time of 6.61e-07 on 1 procs for 0 steps with 1 atoms
151.3% 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 | | 6.61e-07 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 146 ave 146 max 146 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 146
Ave neighs/atom = 146
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: 0.667605532476152 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 1.81658 1.81658 1.81658
Created orthogonal box = (0 0 0) to (1.81658 1.81658 1.81658)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (1.81658 1.81658 1.81658)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:970)
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.149 | 5.149 | 5.149 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 1 0 1.81658 0 1.81658 0 1.81658 1.6554945 4250669.6 4250669.6 4250669.6 4250669.6 4250669.6 0 0 0
Loop time of 4.71e-07 on 1 procs for 0 steps with 1 atoms
212.3% 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 | | 4.71e-07 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 146 ave 146 max 146 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 146
Ave neighs/atom = 146
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: 1.65549451387871 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 1.772308 1.772308 1.772308
Created orthogonal box = (0 0 0) to (1.772308 1.772308 1.772308)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (1.772308 1.772308 1.772308)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:970)
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.149 | 5.149 | 5.149 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 1 0 1.772308 0 1.772308 0 1.772308 2.9345458 5382081.9 5382081.9 5382081.9 5382081.9 5382081.9 0 0 0
Loop time of 4.71e-07 on 1 procs for 0 steps with 1 atoms
212.3% 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 | | 4.71e-07 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 170 ave 170 max 170 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 170
Ave neighs/atom = 170
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: 2.93454580845304 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 1.724274 1.724274 1.724274
Created orthogonal box = (0 0 0) to (1.724274 1.724274 1.724274)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (1.724274 1.724274 1.724274)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:970)
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.149 | 5.149 | 5.149 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 1 0 1.724274 0 1.724274 0 1.724274 4.6152891 6918452.7 6918452.7 6918452.7 6918452.7 6918452.7 0 0 0
Loop time of 4.71e-07 on 1 procs for 0 steps with 1 atoms
212.3% 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 | | 4.71e-07 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 178 ave 178 max 178 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 178
Ave neighs/atom = 178
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: 4.61528911810813 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 1.671782 1.671782 1.671782
Created orthogonal box = (0 0 0) to (1.671782 1.671782 1.671782)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (1.671782 1.671782 1.671782)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:970)
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.149 | 5.149 | 5.149 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 1 0 1.671782 0 1.671782 0 1.671782 6.8637497 9060859.3 9060859.3 9060859.3 9060859.3 9060859.3 0 0 0
Loop time of 4.6e-07 on 1 procs for 0 steps with 1 atoms
217.4% 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 | | 4.6e-07 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 178 ave 178 max 178 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 178
Ave neighs/atom = 178
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: 6.8637496687285 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 1.613916 1.613916 1.613916
Created orthogonal box = (0 0 0) to (1.613916 1.613916 1.613916)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (1.613916 1.613916 1.613916)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:970)
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.149 | 5.149 | 5.149 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 1 0 1.613916 0 1.613916 0 1.613916 9.9386487 12146394 12146394 12146394 12146394 12146394 0 0 0
Loop time of 4.71e-07 on 1 procs for 0 steps with 1 atoms
212.3% 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 | | 4.71e-07 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 202 ave 202 max 202 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 202
Ave neighs/atom = 202
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: 9.9386487443617 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 1.54945 1.54945 1.54945
Created orthogonal box = (0 0 0) to (1.54945 1.54945 1.54945)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (1.54945 1.54945 1.54945)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:970)
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.149 | 5.149 | 5.149 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 1 0 1.54945 0 1.54945 0 1.54945 14.259755 16770805 16770805 16770805 16770805 16770805 0 0 0
Loop time of 6.62e-07 on 1 procs for 0 steps with 1 atoms
151.1% 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 | | 6.62e-07 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 250 ave 250 max 250 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 250
Ave neighs/atom = 250
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: 14.2597546640105 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 1.476682 1.476682 1.476682
Created orthogonal box = (0 0 0) to (1.476682 1.476682 1.476682)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (1.476682 1.476682 1.476682)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:970)
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.194 | 5.194 | 5.194 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 1 0 1.476682 0 1.476682 0 1.476682 20.544256 24060202 24060202 24060202 24060202 24060202 0 0 0
Loop time of 4.61e-07 on 1 procs for 0 steps with 1 atoms
216.9% 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 | | 4.61e-07 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 999 ave 999 max 999 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: 256 ave 256 max 256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 256
Ave neighs/atom = 256
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: 20.5442564296902 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 1.393154 1.393154 1.393154
Created orthogonal box = (0 0 0) to (1.393154 1.393154 1.393154)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (1.393154 1.393154 1.393154)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:970)
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.194 | 5.194 | 5.194 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 1 0 1.393154 0 1.393154 0 1.393154 30.09854 36332852 36332852 36332852 36332852 36332852 0 0 0
Loop time of 4.71e-07 on 1 procs for 0 steps with 1 atoms
212.3% 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 | | 4.71e-07 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 999 ave 999 max 999 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: 340 ave 340 max 340 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 340
Ave neighs/atom = 340
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: 30.0985400089565 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 1.295123 1.295123 1.295123
Created orthogonal box = (0 0 0) to (1.295123 1.295123 1.295123)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (1.295123 1.295123 1.295123)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:970)
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.194 | 5.194 | 5.194 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 1 0 1.295123 0 1.295123 0 1.295123 45.508863 58934405 58934405 58934405 58934405 58934405 0 0 0
Loop time of 4.91e-07 on 1 procs for 0 steps with 1 atoms
203.7% 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 | | 4.91e-07 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 999 ave 999 max 999 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: 436 ave 436 max 436 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 436
Ave neighs/atom = 436
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: 45.5088626999302 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 1.17647 1.17647 1.17647
Created orthogonal box = (0 0 0) to (1.17647 1.17647 1.17647)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (1.17647 1.17647 1.17647)
create_atoms CPU = 0.000 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:970)
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.247 | 5.247 | 5.247 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 1 0 1.17647 0 1.17647 0 1.17647 72.505292 1.063082e+08 1.063082e+08 1.063082e+08 1.063082e+08 1.063082e+08 0 0 0
Loop time of 5.61e-07 on 1 procs for 0 steps with 1 atoms
178.3% 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 | | 5.61e-07 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1727 ave 1727 max 1727 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: 586 ave 586 max 586 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 586
Ave neighs/atom = 586
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: 72.5052918876448 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
Total wall time: 0:00:01