LAMMPS (18 Jun 2019)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 4.71 4.71 4.71
Created orthogonal box = (0 0 0) to (4.71 4.71 4.71)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 0.000109911 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 7.46044
ghost atom cutoff = 7.46044
binsize = 3.73022, bins = 2 2 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 7.46044
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.081 | 5.081 | 5.081 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 4.71 0 4.71 0 4.71 -3.7439138 -136998.01 -136998.01 -136998.01 -136998.01 -136998.01 -1.7023853e-12 -1.7023853e-12 -1.7023853e-12
Loop time of 1.19209e-06 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.192e-06 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 187 ave 187 max 187 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 52 ave 52 max 52 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 52
Ave neighs/atom = 26
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -1.87195692137368 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 4.39441 4.39441 4.39441
Created orthogonal box = (0 0 0) to (4.39441 4.39441 4.39441)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 7.70092e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 7.46044
ghost atom cutoff = 7.46044
binsize = 3.73022, bins = 2 2 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 7.46044
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.081 | 5.081 | 5.081 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 4.394413 0 4.394413 0 4.394413 -5.8433442 -221809.77 -221809.77 -221809.77 -221809.77 -221809.77 -1.2576773e-11 -6.2883865e-12 0
Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.537e-07 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 187 ave 187 max 187 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 100 ave 100 max 100 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 100
Ave neighs/atom = 50
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -2.92167209862908 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 4.19882 4.19882 4.19882
Created orthogonal box = (0 0 0) to (4.19882 4.19882 4.19882)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 4.31538e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 7.46044
ghost atom cutoff = 7.46044
binsize = 3.73022, bins = 2 2 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 7.46044
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.081 | 5.081 | 5.081 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 4.198824 0 4.198824 0 4.198824 -7.5624791 -284935.64 -284935.64 -284935.64 -284935.64 -284935.64 9.6116415e-12 -2.4029104e-12 0
Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.537e-07 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 187 ave 187 max 187 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 116 ave 116 max 116 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 116
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -3.78123956331341 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 4.05672 4.05672 4.05672
Created orthogonal box = (0 0 0) to (4.05672 4.05672 4.05672)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 2.00272e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 7.46044
ghost atom cutoff = 7.46044
binsize = 3.73022, bins = 2 2 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 7.46044
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.081 | 5.081 | 5.081 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 4.056719 0 4.056719 0 4.056719 -8.9507957 -331547.64 -331547.64 -331547.64 -331547.64 -331547.64 0 2.1315023e-11 2.1315023e-11
Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.537e-07 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 187 ave 187 max 187 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 116 ave 116 max 116 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 116
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -4.47539785418792 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 3.94504 3.94504 3.94504
Created orthogonal box = (0 0 0) to (3.94504 3.94504 3.94504)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 4.1008e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 7.46044
ghost atom cutoff = 7.46044
binsize = 3.73022, bins = 2 2 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 7.46044
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.081 | 5.081 | 5.081 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.945041 0 3.945041 0 3.945041 -10.137768 -378832.05 -378832.05 -378832.05 -378832.05 -378832.05 -5.7942339e-12 -1.4485585e-11 -5.7942339e-12
Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.537e-07 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 187 ave 187 max 187 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 116 ave 116 max 116 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 116
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -5.0688840536274 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 3.85303 3.85303 3.85303
Created orthogonal box = (0 0 0) to (3.85303 3.85303 3.85303)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 2.19345e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 7.46044
ghost atom cutoff = 7.46044
binsize = 3.73022, bins = 2 2 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 7.46044
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.081 | 5.081 | 5.081 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.853031 0 3.853031 0 3.853031 -11.184454 -420923.72 -420923.72 -420923.72 -420923.72 -420923.72 -3.1096612e-12 -1.5548306e-11 -2.7986951e-11
Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.537e-07 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 187 ave 187 max 187 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 116 ave 116 max 116 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 116
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -5.5922269529607 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 3.77479 3.77479 3.77479
Created orthogonal box = (0 0 0) to (3.77479 3.77479 3.77479)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 4.91142e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 7.46044
ghost atom cutoff = 7.46044
binsize = 3.73022, bins = 2 2 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 7.46044
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.081 | 5.081 | 5.081 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.774788 0 3.774788 0 3.774788 -12.093764 -427274.7 -427274.7 -427274.7 -427274.7 -427274.7 -9.9211986e-12 -3.3070662e-11 -4.2991861e-11
Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.537e-07 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 187 ave 187 max 187 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 116 ave 116 max 116 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 116
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -6.04688210758235 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 3.70672 3.70672 3.70672
Created orthogonal box = (0 0 0) to (3.70672 3.70672 3.70672)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 3.09944e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 7.46044
ghost atom cutoff = 7.46044
binsize = 3.73022, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 7.46044
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.111 | 5.111 | 5.111 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.706723 0 3.706723 0 3.706723 -12.853468 -424075.91 -424075.91 -424075.91 -424075.91 -424075.91 6.9852215e-12 -2.0955665e-11 -1.0477832e-11
Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.537e-07 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 339 ave 339 max 339 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 128
Ave neighs/atom = 64
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -6.426734064012 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 3.64649 3.64649 3.64649
Created orthogonal box = (0 0 0) to (3.64649 3.64649 3.64649)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 2.31266e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 7.46044
ghost atom cutoff = 7.46044
binsize = 3.73022, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 7.46044
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.111 | 5.111 | 5.111 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.646491 0 3.646491 0 3.646491 -13.49597 -418284.63 -418284.63 -418284.63 -418284.63 -418284.63 -7.3371119e-12 -7.3371119e-12 -7.3371119e-12
Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.537e-07 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 339 ave 339 max 339 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 128
Ave neighs/atom = 64
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -6.7479848475699 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 3.59247 3.59247 3.59247
Created orthogonal box = (0 0 0) to (3.59247 3.59247 3.59247)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 2.21729e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 7.46044
ghost atom cutoff = 7.46044
binsize = 3.73022, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 7.46044
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.111 | 5.111 | 5.111 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.592473 0 3.592473 0 3.592473 -14.045433 -410697.62 -410697.62 -410697.62 -410697.62 -410697.62 -7.6730856e-12 -7.6730856e-12 -7.6730856e-12
Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.537e-07 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 339 ave 339 max 339 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 128
Ave neighs/atom = 64
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -7.0227165143899 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 3.54351 3.54351 3.54351
Created orthogonal box = (0 0 0) to (3.54351 3.54351 3.54351)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 2.09808e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 7.46044
ghost atom cutoff = 7.46044
binsize = 3.73022, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 7.46044
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.111 | 5.111 | 5.111 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.543506 0 3.543506 0 3.543506 -14.524176 -412838.63 -412838.63 -412838.63 -412838.63 -412838.63 0 7.9956001e-12 0
Loop time of 1.19209e-06 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.192e-06 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 339 ave 339 max 339 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 128
Ave neighs/atom = 64
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -7.2620880152998 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 3.49873 3.49873 3.49873
Created orthogonal box = (0 0 0) to (3.49873 3.49873 3.49873)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 2.00272e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 7.46044
ghost atom cutoff = 7.46044
binsize = 3.73022, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 7.46044
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.111 | 5.111 | 5.111 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.498726 0 3.498726 0 3.498726 -14.963171 -435208.37 -435208.37 -435208.37 -435208.37 -435208.37 -2.076638e-11 -1.6613104e-11 -1.6613104e-11
Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.537e-07 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 339 ave 339 max 339 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 128
Ave neighs/atom = 64
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -7.48158560941805 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 3.45747 3.45747 3.45747
Created orthogonal box = (0 0 0) to (3.45747 3.45747 3.45747)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 2.19345e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 7.46044
ghost atom cutoff = 7.46044
binsize = 3.73022, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 7.46044
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.111 | 5.111 | 5.111 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.457473 0 3.457473 0 3.457473 -15.386153 -472913.73 -472913.73 -472913.73 -472913.73 -472913.73 -8.6074437e-12 0 4.3037219e-12
Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.537e-07 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 339 ave 339 max 339 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 128
Ave neighs/atom = 64
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -7.69307662447255 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 3.41923 3.41923 3.41923
Created orthogonal box = (0 0 0) to (3.41923 3.41923 3.41923)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 1.78814e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 7.46044
ghost atom cutoff = 7.46044
binsize = 3.73022, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 7.46044
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.111 | 5.111 | 5.111 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.419232 0 3.419232 0 3.419232 -15.80201 -507206.48 -507206.48 -507206.48 -507206.48 -507206.48 1.3349227e-11 2.2248712e-12 4.4497425e-12
Loop time of 0 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0 | | | 0.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 339 ave 339 max 339 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 176 ave 176 max 176 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 176
Ave neighs/atom = 88
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -7.9010051564094 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 3.38359 3.38359 3.38359
Created orthogonal box = (0 0 0) to (3.38359 3.38359 3.38359)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 1.90735e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 7.46044
ghost atom cutoff = 7.46044
binsize = 3.73022, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 7.46044
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.111 | 5.111 | 5.111 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.383592 0 3.383592 0 3.383592 -16.199341 -518045.83 -518045.83 -518045.83 -518045.83 -518045.83 -2.2959193e-12 6.887758e-12 -1.1479597e-11
Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.537e-07 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 339 ave 339 max 339 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 176 ave 176 max 176 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 176
Ave neighs/atom = 88
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -8.0996703543854 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 3.35022 3.35022 3.35022
Created orthogonal box = (0 0 0) to (3.35022 3.35022 3.35022)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 2.40803e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 7.46044
ghost atom cutoff = 7.46044
binsize = 3.73022, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 7.46044
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.111 | 5.111 | 5.111 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.350222 0 3.350222 0 3.350222 -16.563235 -505631.85 -505631.85 -505631.85 -505631.85 -505631.85 -9.4608428e-12 2.3652107e-12 -7.0956321e-12
Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.537e-07 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 339 ave 339 max 339 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 176 ave 176 max 176 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 176
Ave neighs/atom = 88
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -8.2816176830868 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 3.31885 3.31885 3.31885
Created orthogonal box = (0 0 0) to (3.31885 3.31885 3.31885)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 4.29153e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 7.46044
ghost atom cutoff = 7.46044
binsize = 3.73022, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 7.46044
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.111 | 5.111 | 5.111 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.31885 0 3.31885 0 3.31885 -16.883954 -472867.43 -472867.43 -472867.43 -472867.43 -472867.43 0 3.6493791e-12 -7.2987582e-12
Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.537e-07 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 339 ave 339 max 339 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 224 ave 224 max 224 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 224
Ave neighs/atom = 112
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -8.4419769426967 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 3.28925 3.28925 3.28925
Created orthogonal box = (0 0 0) to (3.28925 3.28925 3.28925)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 2.09808e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 7.46044
ghost atom cutoff = 7.46044
binsize = 3.73022, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 7.46044
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.111 | 5.111 | 5.111 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.289251 0 3.289251 0 3.289251 -17.157141 -429081.96 -429081.96 -429081.96 -429081.96 -429081.96 7.3462564e-12 2.2985729e-11 2.1116216e-11
Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.537e-07 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 339 ave 339 max 339 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 224 ave 224 max 224 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 224
Ave neighs/atom = 112
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -8.5785702910143 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 3.26124 3.26124 3.26124
Created orthogonal box = (0 0 0) to (3.26124 3.26124 3.26124)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 2.09808e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 7.46044
ghost atom cutoff = 7.46044
binsize = 3.73022, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 7.46044
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.111 | 5.111 | 5.111 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.261235 0 3.261235 0 3.261235 -17.381931 -363322.17 -363322.17 -363322.17 -363322.17 -363322.17 -1.1138049e-11 4.1667522e-12 -1.6987528e-11
Loop time of 1.19209e-06 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.192e-06 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 339 ave 339 max 339 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 224 ave 224 max 224 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 224
Ave neighs/atom = 112
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -8.69096535301965 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 3.23464 3.23464 3.23464
Created orthogonal box = (0 0 0) to (3.23464 3.23464 3.23464)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 2.38419e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 7.46044
ghost atom cutoff = 7.46044
binsize = 3.73022, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 7.46044
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.111 | 5.111 | 5.111 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.23464 0 3.23464 0 3.23464 -17.550685 -279048.42 -279048.42 -279048.42 -279048.42 -279048.42 -1.445358e-11 -1.1825656e-11 -5.2558472e-12
Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.537e-07 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 339 ave 339 max 339 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 224 ave 224 max 224 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 224
Ave neighs/atom = 112
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -8.77534259705695 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 3.20933 3.20933 3.20933
Created orthogonal box = (0 0 0) to (3.20933 3.20933 3.20933)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 4.31538e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 7.46044
ghost atom cutoff = 7.46044
binsize = 3.73022, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 7.46044
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.111 | 5.111 | 5.111 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.20933 0 3.20933 0 3.20933 -17.668778 -201249.26 -201249.26 -201249.26 -201249.26 -201249.26 -9.08074e-12 -1.2107653e-11 -1.3452948e-11
Loop time of 1.19209e-06 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.192e-06 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 339 ave 339 max 339 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 224 ave 224 max 224 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 224
Ave neighs/atom = 112
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -8.83438921646745 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 3.18519 3.18519 3.18519
Created orthogonal box = (0 0 0) to (3.18519 3.18519 3.18519)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 3.91006e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 7.46044
ghost atom cutoff = 7.46044
binsize = 3.73022, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 7.46044
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.111 | 5.111 | 5.111 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.185187 0 3.185187 0 3.185187 -17.74512 -129344.95 -129344.95 -129344.95 -129344.95 -129344.95 -1.8233568e-11 2.7522367e-12 1.3761184e-12
Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.537e-07 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 339 ave 339 max 339 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 224 ave 224 max 224 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 224
Ave neighs/atom = 112
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -8.8725599659036 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 3.16211 3.16211 3.16211
Created orthogonal box = (0 0 0) to (3.16211 3.16211 3.16211)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 2.31266e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 7.46044
ghost atom cutoff = 7.46044
binsize = 3.73022, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 7.46044
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.111 | 5.111 | 5.111 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.162106 0 3.162106 0 3.162106 -17.786904 -62861.398 -62861.398 -62861.398 -62861.398 -62861.398 1.4064728e-11 8.4388365e-12 8.4388365e-12
Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.537e-07 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 339 ave 339 max 339 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 224 ave 224 max 224 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 224
Ave neighs/atom = 112
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -8.89345199460545 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 3.14 3.14 3.14
Created orthogonal box = (0 0 0) to (3.14 3.14 3.14)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 4.1008e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 7.46044
ghost atom cutoff = 7.46044
binsize = 3.73022, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 7.46044
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.111 | 5.111 | 5.111 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.14 0 3.14 0 3.14 -17.79996 -0.34870252 -0.34870252 -0.34870252 -0.34870252 -0.34870252 1.7954845e-11 1.7236651e-11 3.1600528e-11
Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.537e-07 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 339 ave 339 max 339 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 224 ave 224 max 224 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 224
Ave neighs/atom = 112
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -8.8999800065661 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 3.12495 3.12495 3.12495
Created orthogonal box = (0 0 0) to (3.12495 3.12495 3.12495)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 2.28882e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 7.46044
ghost atom cutoff = 7.46044
binsize = 3.73022, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 7.46044
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.111 | 5.111 | 5.111 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.12495 0 3.12495 0 3.12495 -17.793669 46107.666 46107.666 46107.666 46107.666 46107.666 -3.2787922e-12 -8.7434459e-12 -2.3315856e-11
Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.537e-07 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 339 ave 339 max 339 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 224 ave 224 max 224 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 224
Ave neighs/atom = 112
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -8.8968342744622 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 3.10911 3.10911 3.10911
Created orthogonal box = (0 0 0) to (3.10911 3.10911 3.10911)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 1.88351e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 7.46044
ghost atom cutoff = 7.46044
binsize = 3.73022, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 7.46044
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.111 | 5.111 | 5.111 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.109111 0 3.109111 0 3.109111 -17.773045 97537.544 97537.544 97537.544 97537.544 97537.544 2.4413827e-11 -4.7348028e-11 -2.9592517e-11
Loop time of 0 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0 | | | 0.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 339 ave 339 max 339 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 224 ave 224 max 224 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 224
Ave neighs/atom = 112
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -8.88652235017545 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 3.09239 3.09239 3.09239
Created orthogonal box = (0 0 0) to (3.09239 3.09239 3.09239)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 2.21729e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 7.46044
ghost atom cutoff = 7.46044
binsize = 3.73022, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 7.46044
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.111 | 5.111 | 5.111 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.092395 0 3.092395 0 3.092395 -17.732566 178789.57 178789.57 178789.57 178789.57 178789.57 -3.0075005e-12 0 -6.0150009e-12
Loop time of 1.19209e-06 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.192e-06 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 339 ave 339 max 339 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 224 ave 224 max 224 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 224
Ave neighs/atom = 112
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -8.86628314339825 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 3.0747 3.0747 3.0747
Created orthogonal box = (0 0 0) to (3.0747 3.0747 3.0747)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 2.19345e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 7.46044
ghost atom cutoff = 7.46044
binsize = 3.73022, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 7.46044
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.111 | 5.111 | 5.111 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.0747 0 3.0747 0 3.0747 -17.656599 311891.32 311891.32 311891.32 311891.32 311891.32 -1.988821e-11 0 0
Loop time of 0 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0 | | | 0.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 339 ave 339 max 339 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 224 ave 224 max 224 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 224
Ave neighs/atom = 112
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -8.82829946037715 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 3.0559 3.0559 3.0559
Created orthogonal box = (0 0 0) to (3.0559 3.0559 3.0559)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 2.40803e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 7.46044
ghost atom cutoff = 7.46044
binsize = 3.73022, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 7.46044
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.111 | 5.111 | 5.111 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.055902 0 3.055902 0 3.055902 -17.522942 504907.14 504907.14 504907.14 504907.14 504907.14 4.2073253e-11 8.7263043e-11 8.1029969e-11
Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.537e-07 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 339 ave 339 max 339 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 224 ave 224 max 224 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 224
Ave neighs/atom = 112
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -8.7614709740707 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 3.03586 3.03586 3.03586
Created orthogonal box = (0 0 0) to (3.03586 3.03586 3.03586)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 2.5034e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 7.46044
ghost atom cutoff = 7.46044
binsize = 3.73022, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 7.46044
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.111 | 5.111 | 5.111 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.035857 0 3.035857 0 3.035857 -17.303753 763723.64 763723.64 763723.64 763723.64 763723.64 -8.741367e-12 4.4501505e-11 9.8539046e-11
Loop time of 1.19209e-06 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.192e-06 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 339 ave 339 max 339 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 272 ave 272 max 272 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 272
Ave neighs/atom = 136
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -8.65187637784865 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 3.01438 3.01438 3.01438
Created orthogonal box = (0 0 0) to (3.01438 3.01438 3.01438)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 5.79357e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 7.46044
ghost atom cutoff = 7.46044
binsize = 3.73022, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 7.46044
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.111 | 5.111 | 5.111 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 3.014385 0 3.014385 0 3.014385 -16.972906 1020073.7 1020073.7 1020073.7 1020073.7 1020073.7 2.4759067e-11 1.8508417e-10 6.8188907e-11
Loop time of 0 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0 | | | 0.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 339 ave 339 max 339 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 272 ave 272 max 272 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 272
Ave neighs/atom = 136
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -8.4864530260174 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 2.99127 2.99127 2.99127
Created orthogonal box = (0 0 0) to (2.99127 2.99127 2.99127)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 2.09808e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 7.46044
ghost atom cutoff = 7.46044
binsize = 3.73022, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 7.46044
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.111 | 5.111 | 5.111 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal
0 2 0 2.99127 0 2.99127 0 2.99127 -16.537822 1191513.2 1191513.2 1191513.2 1191513.2 1191513.2 -9.4288693e-11 -7.310489e-11 -8.4735213e-11
Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.537e-07 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 339 ave 339 max 339 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 272 ave 272 max 272 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 272
Ave neighs/atom = 136
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -8.26891120902385 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 2.96624 2.96624 2.96624
Created orthogonal box = (0 0 0) to (2.96624 2.96624 2.96624)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 2.21729e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 7.46044
ghost atom cutoff = 7.46044
binsize = 3.73022, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 7.46044
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 2 0 2.966238 0 2.966238 0 2.966238 -16.025667 1249138.9 1249138.9 1249138.9 1249138.9 1249138.9 6.3896031e-12 5.8784348e-11 1.0819728e-10
Loop time of 1.19209e-06 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.192e-06 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 557 ave 557 max 557 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: 272 ave 272 max 272 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 272
Ave neighs/atom = 136
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -8.01283334341295 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 2.93894 2.93894 2.93894
Created orthogonal box = (0 0 0) to (2.93894 2.93894 2.93894)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 3.98159e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 7.46044
ghost atom cutoff = 7.46044
binsize = 3.73022, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 7.46044
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 2 0 2.938941 0 2.938941 0 2.938941 -15.476311 1215002.2 1215002.2 1215002.2 1215002.2 1215002.2 1.7189675e-11 5.7590885e-11 8.0364467e-11
Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.537e-07 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 557 ave 557 max 557 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: 272 ave 272 max 272 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 272
Ave neighs/atom = 136
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -7.7381553587854 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 2.90893 2.90893 2.90893
Created orthogonal box = (0 0 0) to (2.90893 2.90893 2.90893)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 2.19345e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 7.46044
ghost atom cutoff = 7.46044
binsize = 3.73022, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 7.46044
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 2 0 2.90893 0 2.90893 0 2.90893 -14.898636 1193413.1 1193413.1 1193413.1 1193413.1 1193413.1 7.2037972e-11 4.2454981e-11 1.6711003e-10
Loop time of 1.19209e-06 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.192e-06 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 557 ave 557 max 557 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: 272 ave 272 max 272 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 272
Ave neighs/atom = 136
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -7.44931819613395 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 2.87561 2.87561 2.87561
Created orthogonal box = (0 0 0) to (2.87561 2.87561 2.87561)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 4.88758e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 7.46044
ghost atom cutoff = 7.46044
binsize = 3.73022, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 7.46044
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 2 0 2.875605 0 2.875605 0 2.875605 -14.276125 1198068.5 1198068.5 1198068.5 1198068.5 1198068.5 3.927283e-11 -1.346497e-10 -2.2254604e-10
Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.537e-07 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 557 ave 557 max 557 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: 272 ave 272 max 272 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 272
Ave neighs/atom = 136
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -7.13806273097685 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 2.83814 2.83814 2.83814
Created orthogonal box = (0 0 0) to (2.83814 2.83814 2.83814)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 4.50611e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 7.46044
ghost atom cutoff = 7.46044
binsize = 3.73022, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 7.46044
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 2 0 2.83814 0 2.83814 0 2.83814 -13.574066 1264941.9 1264941.9 1264941.9 1264941.9 1264941.9 1.6388117e-10 2.5287303e-11 9.1423325e-11
Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.537e-07 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 557 ave 557 max 557 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: 336 ave 336 max 336 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 336
Ave neighs/atom = 168
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -6.7870330198817 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 2.79536 2.79536 2.79536
Created orthogonal box = (0 0 0) to (2.79536 2.79536 2.79536)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 2.38419e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 7.46044
ghost atom cutoff = 7.46044
binsize = 3.73022, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 7.46044
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 2 0 2.795361 0 2.795361 0 2.795361 -12.729765 1403179.1 1403179.1 1403179.1 1403179.1 1403179.1 -1.8373593e-10 1.0179276e-11 1.2011546e-10
Loop time of 1.19209e-06 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.192e-06 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 557 ave 557 max 557 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: 336 ave 336 max 336 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 336
Ave neighs/atom = 168
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -6.364882381496 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 2.74551 2.74551 2.74551
Created orthogonal box = (0 0 0) to (2.74551 2.74551 2.74551)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 6.19888e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 7.46044
ghost atom cutoff = 7.46044
binsize = 3.73022, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 7.46044
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 2 0 2.745507 0 2.745507 0 2.745507 -11.640024 1658312.9 1658312.9 1658312.9 1658312.9 1658312.9 2.3099437e-11 2.3851512e-10 9.2397748e-11
Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.537e-07 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 557 ave 557 max 557 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: 336 ave 336 max 336 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 336
Ave neighs/atom = 168
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -5.82001189780095 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 2.68576 2.68576 2.68576
Created orthogonal box = (0 0 0) to (2.68576 2.68576 2.68576)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 2.12193e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 7.46044
ghost atom cutoff = 7.46044
binsize = 3.73022, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 7.46044
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 2 0 2.685762 0 2.685762 0 2.685762 -10.088953 2159802.9 2159802.9 2159802.9 2159802.9 2159802.9 -1.4059313e-11 -4.1345859e-10 -4.321087e-10
Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.537e-07 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 557 ave 557 max 557 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: 336 ave 336 max 336 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 336
Ave neighs/atom = 168
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -5.04447638607905 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 2.61121 2.61121 2.61121
Created orthogonal box = (0 0 0) to (2.61121 2.61121 2.61121)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 2.40803e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 7.46044
ghost atom cutoff = 7.46044
binsize = 3.73022, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 7.46044
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 2 0 2.61121 0 2.61121 0 2.61121 -7.2340667 3926783.6 3926783.6 3926783.6 3926783.6 3926783.6 -1.7085629e-10 -2.9503736e-10 -1.0958531e-10
Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.537e-07 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 557 ave 557 max 557 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: 360 ave 360 max 360 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 360
Ave neighs/atom = 180
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -3.61703336919855 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 2.512 2.512 2.512
Created orthogonal box = (0 0 0) to (2.512 2.512 2.512)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 4.41074e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 7.46044
ghost atom cutoff = 7.46044
binsize = 3.73022, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 7.46044
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 2 0 2.512 0 2.512 0 2.512 -1.030966 6224974.6 6224974.6 6224974.6 6224974.6 6224974.6 3.0018257e-10 3.5699282e-10 -4.909528e-11
Loop time of 1.19209e-06 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.192e-06 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 557 ave 557 max 557 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: 456 ave 456 max 456 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 456
Ave neighs/atom = 228
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -0.515482997251185 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
Total wall time: 0:00:00