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 = 4.78228 4.78228 4.78228
Created orthogonal box = (0 0 0) to (4.78228 4.78228 4.78228)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 0.000106096 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 = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 2 2 2
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.712 | 5.712 | 5.712 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 4.78228 0 4.78228 0 4.78228 -0.89507405 -141034.59 -141034.59 -141034.59 -141034.59 -141034.59 0 0 -1.3010847e-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: 26 ave 26 max 26 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: -0.447537023406136 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 = 4.46185 4.46185 4.46185
Created orthogonal box = (0 0 0) to (4.46185 4.46185 4.46185)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 7.9155e-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 = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 2 2 2
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.712 | 5.712 | 5.712 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 4.46185 0 4.46185 0 4.46185 -3.2153966 -205746.14 -205746.14 -205746.14 -205746.14 -205746.14 -7.9474798e-12 2.734684e-11 2.7534576e-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: 50 ave 50 max 50 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: -1.60769829606556 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 = 4.26326 4.26326 4.26326
Created orthogonal box = (0 0 0) to (4.26326 4.26326 4.26326)
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 = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 2 2 2
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.712 | 5.712 | 5.712 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 4.263261 0 4.263261 0 4.263261 -5.3084471 -427296.86 -427296.86 -427296.86 -427296.86 -427296.86 -2.8694908e-13 -2.2095079e-11 -2.180813e-11
Loop time of 1.19209e-06 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.192e-06 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 187 ave 187 max 187 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 58 ave 58 max 58 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: -2.65422352938348 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 = 4.11897 4.11897 4.11897
Created orthogonal box = (0 0 0) to (4.11897 4.11897 4.11897)
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 = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 2 2 2
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.712 | 5.712 | 5.712 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 4.118975 0 4.118975 0 4.118975 -7.7120419 -548798.81 -548798.81 -548798.81 -548798.81 -548798.81 -3.1817286e-13 3.2771805e-11 -9.8633587e-12
Loop time of 0 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0 | | | 0.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 187 ave 187 max 187 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 58 ave 58 max 58 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: -3.85602096237921 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 = 4.00558 4.00558 4.00558
Created orthogonal box = (0 0 0) to (4.00558 4.00558 4.00558)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 1.81198e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 2 2 2
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.712 | 5.712 | 5.712 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 4.005584 0 4.005584 0 4.005584 -9.5297565 -472052.91 -472052.91 -472052.91 -472052.91 -472052.91 -6.9193144e-13 2.6293395e-11 2.6293395e-11
Loop time of 0 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0 | | | 0.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 187 ave 187 max 187 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 58 ave 58 max 58 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: -4.76487824097487 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 = 3.91216 3.91216 3.91216
Created orthogonal box = (0 0 0) to (3.91216 3.91216 3.91216)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 4.19617e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 2 2 2
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.712 | 5.712 | 5.712 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 3.912162 0 3.912162 0 3.912162 -10.723316 -407927.74 -407927.74 -407927.74 -407927.74 -407927.74 -1.8567358e-11 -1.2347293e-11 3.5092307e-11
Loop time of 0 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0 | | | 0.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 187 ave 187 max 187 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 58 ave 58 max 58 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: -5.3616580164362 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 = 3.83272 3.83272 3.83272
Created orthogonal box = (0 0 0) to (3.83272 3.83272 3.83272)
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 = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 2 2 2
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.712 | 5.712 | 5.712 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 3.832718 0 3.832718 0 3.832718 -11.632207 -420044.64 -420044.64 -420044.64 -420044.64 -420044.64 -1.974604e-12 5.3314307e-12 3.7517475e-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: 58 ave 58 max 58 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: -5.81610335703635 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 = 3.76361 3.76361 3.76361
Created orthogonal box = (0 0 0) to (3.76361 3.76361 3.76361)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 1.5974e-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 = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 2 2 2
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.712 | 5.712 | 5.712 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 3.763609 0 3.763609 0 3.763609 -12.472022 -483901 -483901 -483901 -483901 -483901 8.3415566e-12 -7.4239854e-11 -7.882771e-11
Loop time of 0 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0 | | | 0.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 187 ave 187 max 187 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 58 ave 58 max 58 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: -6.23601093342665 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 = 3.70245 3.70245 3.70245
Created orthogonal box = (0 0 0) to (3.70245 3.70245 3.70245)
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 = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 1 1 1
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.743 | 5.743 | 5.743 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 3.702453 0 3.702453 0 3.702453 -13.279223 -523211.02 -523211.02 -523211.02 -523211.02 -523211.02 9.1998603e-12 -2.8913847e-11 -4.030415e-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: 64 ave 64 max 64 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: -6.63961161467425 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 = 3.64761 3.64761 3.64761
Created orthogonal box = (0 0 0) to (3.64761 3.64761 3.64761)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 1.5974e-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 = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 1 1 1
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.743 | 5.743 | 5.743 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 3.647606 0 3.647606 0 3.647606 -14.015057 -534631.24 -534631.24 -534631.24 -534631.24 -534631.24 5.7268637e-12 2.0616709e-11 1.007928e-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: 64 ave 64 max 64 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: -7.00752867696005 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 = 3.59789 3.59789 3.59789
Created orthogonal box = (0 0 0) to (3.59789 3.59789 3.59789)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 6.10352e-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 = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 1 1 1
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.743 | 5.743 | 5.743 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 3.597888 0 3.597888 0 3.597888 -14.666015 -528106.76 -528106.76 -528106.76 -528106.76 -528106.76 -2.8405644e-11 -3.5208677e-11 -9.6674672e-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: 64 ave 64 max 64 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: -7.33300731175415 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 = 3.55242 3.55242 3.55242
Created orthogonal box = (0 0 0) to (3.55242 3.55242 3.55242)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 1.5974e-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 = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 1 1 1
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.743 | 5.743 | 5.743 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 3.552421 0 3.552421 0 3.552421 -15.230726 -507363.75 -507363.75 -507363.75 -507363.75 -507363.75 2.4054651e-11 -4.0917705e-12 -1.3887221e-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: 64 ave 64 max 64 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: -7.6153630915194 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 = 3.51053 3.51053 3.51053
Created orthogonal box = (0 0 0) to (3.51053 3.51053 3.51053)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 1.50204e-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 = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 1 1 1
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.743 | 5.743 | 5.743 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 3.510534 0 3.510534 0 3.510534 -15.712854 -477057.68 -477057.68 -477057.68 -477057.68 -477057.68 -1.7473905e-11 -2.9808426e-11 -3.3919933e-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: 64 ave 64 max 64 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: -7.8564269557638 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 = 3.47171 3.47171 3.47171
Created orthogonal box = (0 0 0) to (3.47171 3.47171 3.47171)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 1.5974e-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 = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 1 1 1
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.743 | 5.743 | 5.743 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 3.471706 0 3.471706 0 3.471706 -16.123413 -449800.66 -449800.66 -449800.66 -449800.66 -449800.66 -2.6568791e-11 -5.0480702e-11 -4.7823823e-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: 64 ave 64 max 64 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 128
Ave neighs/atom = 64
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -8.06170664518405 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 = 3.43552 3.43552 3.43552
Created orthogonal box = (0 0 0) to (3.43552 3.43552 3.43552)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 1.5974e-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 = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 1 1 1
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.743 | 5.743 | 5.743 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 3.435519 0 3.435519 0 3.435519 -16.476197 -422397.83 -422397.83 -422397.83 -422397.83 -422397.83 -2.1933782e-12 -1.9740404e-11 -2.6320539e-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: 88 ave 88 max 88 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: -8.23809856079515 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 = 3.40164 3.40164 3.40164
Created orthogonal box = (0 0 0) to (3.40164 3.40164 3.40164)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 2.81334e-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 = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 1 1 1
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.743 | 5.743 | 5.743 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 3.401638 0 3.401638 0 3.401638 -16.778339 -391488.6 -391488.6 -391488.6 -391488.6 -391488.6 3.389359e-12 1.4687222e-11 2.0336154e-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: 88 ave 88 max 88 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: -8.3891696035811 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 = 3.36978 3.36978 3.36978
Created orthogonal box = (0 0 0) to (3.36978 3.36978 3.36978)
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 = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 1 1 1
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.743 | 5.743 | 5.743 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 3.369785 0 3.369785 0 3.369785 -17.034244 -355786.42 -355786.42 -355786.42 -355786.42 -355786.42 -2.4404691e-11 -2.9053204e-11 -3.2539588e-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: 88 ave 88 max 88 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: -8.51712211073405 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 = 3.33973 3.33973 3.33973
Created orthogonal box = (0 0 0) to (3.33973 3.33973 3.33973)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 1.50204e-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 = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 1 1 1
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.743 | 5.743 | 5.743 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 3.339731 0 3.339731 0 3.339731 -17.247091 -315026.78 -315026.78 -315026.78 -315026.78 -315026.78 1.5519206e-11 -1.193785e-12 9.5502803e-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: 112 ave 112 max 112 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: -8.62354573926255 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 = 3.31128 3.31128 3.31128
Created orthogonal box = (0 0 0) to (3.31128 3.31128 3.31128)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 1.69277e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 1 1 1
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.743 | 5.743 | 5.743 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 3.311285 0 3.311285 0 3.311285 -17.418558 -263227.36 -263227.36 -263227.36 -263227.36 -263227.36 -1.7147426e-11 -3.9041015e-11 -5.6188442e-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: 112 ave 112 max 112 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: -8.709279124571 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 = 3.28428 3.28428 3.28428
Created orthogonal box = (0 0 0) to (3.28428 3.28428 3.28428)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 1.5974e-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 = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 1 1 1
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.743 | 5.743 | 5.743 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 3.284282 0 3.284282 0 3.284282 -17.550228 -215603.64 -215603.64 -215603.64 -215603.64 -215603.64 1.2552761e-12 3.3892456e-11 3.3892456e-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: 112 ave 112 max 112 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: -8.77511407707525 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 = 3.25858 3.25858 3.25858
Created orthogonal box = (0 0 0) to (3.25858 3.25858 3.25858)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 1.5974e-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 = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 1 1 1
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.743 | 5.743 | 5.743 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 3.258584 0 3.258584 0 3.258584 -17.649162 -167836.78 -167836.78 -167836.78 -167836.78 -167836.78 -2.0563348e-11 1.2852092e-11 1.2852092e-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: 112 ave 112 max 112 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: -8.82458104449095 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 = 3.23407 3.23407 3.23407
Created orthogonal box = (0 0 0) to (3.23407 3.23407 3.23407)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 1.5974e-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 = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 1 1 1
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.743 | 5.743 | 5.743 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 3.23407 0 3.23407 0 3.23407 -17.718501 -117460.13 -117460.13 -117460.13 -117460.13 -117460.13 2.8922447e-11 -1.971985e-11 1.3146567e-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: 112 ave 112 max 112 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: -8.8592506656264 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 = 3.21064 3.21064 3.21064
Created orthogonal box = (0 0 0) to (3.21064 3.21064 3.21064)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 1.50204e-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 = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 1 1 1
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.743 | 5.743 | 5.743 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 3.210636 0 3.210636 0 3.210636 -17.759609 -61520.581 -61520.581 -61520.581 -61520.581 -61520.581 2.2842115e-11 4.5684229e-11 2.1498461e-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: 112 ave 112 max 112 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: -8.8798044632696 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 = 3.18819 3.18819 3.18819
Created orthogonal box = (0 0 0) to (3.18819 3.18819 3.18819)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 2.81334e-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 = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 1 1 1
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.743 | 5.743 | 5.743 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 3.18819 0 3.18819 0 3.18819 -17.773168 11.011602 11.011602 11.011602 11.011602 11.011602 1.9211269e-11 -6.5867207e-11 -4.1167004e-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: 112 ave 112 max 112 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: -8.88658375814235 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 = 3.17291 3.17291 3.17291
Created orthogonal box = (0 0 0) to (3.17291 3.17291 3.17291)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 1.50204e-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 = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 1 1 1
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.743 | 5.743 | 5.743 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 3.172909 0 3.172909 0 3.172909 -17.766515 46139.408 46139.408 46139.408 46139.408 46139.408 -3.2019576e-11 5.0117598e-11 2.784311e-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: 112 ave 112 max 112 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: -8.8832573379081 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 = 3.15683 3.15683 3.15683
Created orthogonal box = (0 0 0) to (3.15683 3.15683 3.15683)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 1.69277e-05 secs
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 4000, page size: 100000
master list distance cutoff = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 1 1 1
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.743 | 5.743 | 5.743 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 3.156827 0 3.156827 0 3.156827 -17.745256 95808.17 95808.17 95808.17 95808.17 95808.17 3.2511431e-11 -4.9473917e-11 -1.5548945e-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: 112 ave 112 max 112 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: -8.8726277615867 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 = 3.13985 3.13985 3.13985
Created orthogonal box = (0 0 0) to (3.13985 3.13985 3.13985)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 1.5974e-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 = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 1 1 1
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.743 | 5.743 | 5.743 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 3.139855 0 3.139855 0 3.139855 -17.705987 154780.38 154780.38 154780.38 154780.38 154780.38 3.4478079e-11 5.1717118e-11 6.0336638e-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: 112 ave 112 max 112 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: -8.8529934187338 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 = 3.12189 3.12189 3.12189
Created orthogonal box = (0 0 0) to (3.12189 3.12189 3.12189)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 1.4782e-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 = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 1 1 1
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.743 | 5.743 | 5.743 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 3.121887 0 3.121887 0 3.121887 -17.643829 223278.7 223278.7 223278.7 223278.7 223278.7 -2.7769155e-11 -2.0461482e-11 5.8461378e-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: 112 ave 112 max 112 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: -8.8219144418768 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 = 3.1028 3.1028 3.1028
Created orthogonal box = (0 0 0) to (3.1028 3.1028 3.1028)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 1.5974e-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 = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 1 1 1
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.743 | 5.743 | 5.743 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 3.102801 0 3.102801 0 3.102801 -17.553017 302703.41 302703.41 302703.41 302703.41 302703.41 1.4886713e-12 -9.0808952e-11 -8.4854266e-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: 112 ave 112 max 112 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: -8.776508405643 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 = 3.08245 3.08245 3.08245
Created orthogonal box = (0 0 0) to (3.08245 3.08245 3.08245)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 1.5974e-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 = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 1 1 1
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.743 | 5.743 | 5.743 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 3.082448 0 3.082448 0 3.082448 -17.426149 394662.07 394662.07 394662.07 394662.07 394662.07 3.7958875e-11 -9.1101299e-11 3.03671e-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: 112 ave 112 max 112 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: -8.7130742659584 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 = 3.06065 3.06065 3.06065
Created orthogonal box = (0 0 0) to (3.06065 3.06065 3.06065)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 1.50204e-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 = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 1 1 1
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.743 | 5.743 | 5.743 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 3.060647 0 3.060647 0 3.060647 -17.254378 498321.09 498321.09 498321.09 498321.09 498321.09 -6.2041296e-12 1.4889911e-10 3.7224777e-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: 136 ave 136 max 136 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: -8.62718901734785 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 = 3.03718 3.03718 3.03718
Created orthogonal box = (0 0 0) to (3.03718 3.03718 3.03718)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 1.50204e-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 = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 1 1 1
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.743 | 5.743 | 5.743 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 3.037177 0 3.037177 0 3.037177 -17.02749 612987 612987 612987 612987 612987 1.2698145e-11 3.8094434e-11 1.9047217e-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: 136 ave 136 max 136 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: -8.5137449280773 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 = 3.01176 3.01176 3.01176
Created orthogonal box = (0 0 0) to (3.01176 3.01176 3.01176)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 1.50204e-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 = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 1 1 1
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.743 | 5.743 | 5.743 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 3.01176 0 3.01176 0 3.01176 -16.734138 731423.34 731423.34 731423.34 731423.34 731423.34 -6.1856182e-11 -1.139456e-10 -1.6277943e-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: 136 ave 136 max 136 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: -8.3670690850996 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 = 2.98405 2.98405 2.98405
Created orthogonal box = (0 0 0) to (2.98405 2.98405 2.98405)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 1.5974e-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 = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 1 1 1
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.745 | 5.745 | 5.745 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 2.984045 0 2.984045 0 2.984045 -16.363783 859618.9 859618.9 859618.9 859618.9 859618.9 1.0041434e-11 -1.7739867e-10 -2.4434156e-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: 136 ave 136 max 136 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: -8.1818913001854 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 = 2.95357 2.95357 2.95357
Created orthogonal box = (0 0 0) to (2.95357 2.95357 2.95357)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 1.5974e-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 = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 1 1 1
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.745 | 5.745 | 5.745 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 2.953573 0 2.953573 0 2.953573 -15.892482 1019326.1 1019326.1 1019326.1 1019326.1 1019326.1 2.3127158e-10 8.2843551e-11 6.9036292e-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: 136 ave 136 max 136 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: -7.94624078911695 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 = 2.91974 2.91974 2.91974
Created orthogonal box = (0 0 0) to (2.91974 2.91974 2.91974)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 1.5974e-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 = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 1 1 1
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.745 | 5.745 | 5.745 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 2.919736 0 2.919736 0 2.919736 -15.280486 1226876.6 1226876.6 1226876.6 1226876.6 1226876.6 -1.5900832e-10 7.8610855e-11 -7.1464413e-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: 136 ave 136 max 136 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: -7.64024292654305 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 = 2.8817 2.8817 2.8817
Created orthogonal box = (0 0 0) to (2.8817 2.8817 2.8817)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 1.50204e-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 = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 1 1 1
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.745 | 5.745 | 5.745 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 2.881697 0 2.881697 0 2.881697 -14.466351 1497691.8 1497691.8 1497691.8 1497691.8 1497691.8 8.7340065e-11 9.6631561e-11 8.1765167e-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: 168 ave 168 max 168 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: -7.23317540310235 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 = 2.83826 2.83826 2.83826
Created orthogonal box = (0 0 0) to (2.83826 2.83826 2.83826)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 1.71661e-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 = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 1 1 1
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.745 | 5.745 | 5.745 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 2.838261 0 2.838261 0 2.838261 -13.354883 1853944.6 1853944.6 1853944.6 1853944.6 1853944.6 -6.2237707e-11 -2.333914e-11 3.8898567e-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: 168 ave 168 max 168 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: -6.67744130831815 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 = 2.78764 2.78764 2.78764
Created orthogonal box = (0 0 0) to (2.78764 2.78764 2.78764)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 1.5974e-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 = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 1 1 1
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.745 | 5.745 | 5.745 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 2.787641 0 2.787641 0 2.787641 -11.764364 2413826.1 2413826.1 2413826.1 2413826.1 2413826.1 4.7218782e-11 2.7098778e-10 4.7620524e-10
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: 557 ave 557 max 557 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 168 ave 168 max 168 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: -5.8821820337169 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 = 2.72698 2.72698 2.72698
Created orthogonal box = (0 0 0) to (2.72698 2.72698 2.72698)
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 = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 1 1 1
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.745 | 5.745 | 5.745 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 2.72698 0 2.72698 0 2.72698 -9.3188482 3294333.8 3294333.8 3294333.8 3294333.8 3294333.8 -1.1053482e-10 2.8973418e-10 5.2629104e-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: 168 ave 168 max 168 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: -4.65942410402082 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 = 2.65128 2.65128 2.65128
Created orthogonal box = (0 0 0) to (2.65128 2.65128 2.65128)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 1.5974e-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 = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 1 1 1
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.745 | 5.745 | 5.745 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 2.651282 0 2.651282 0 2.651282 -5.194669 4923907.7 4923907.7 4923907.7 4923907.7 4923907.7 -5.8758279e-11 2.6843884e-11 -5.4582563e-10
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: 557 ave 557 max 557 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 180 ave 180 max 180 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: -2.59733449184851 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 = 2.55055 2.55055 2.55055
Created orthogonal box = (0 0 0) to (2.55055 2.55055 2.55055)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 1.5974e-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 = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 1 1 1
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.745 | 5.745 | 5.745 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 2.55055 0 2.55055 0 2.55055 3.0814452 8201877 8201877 8201877 8201877 8201877 -3.417191e-10 3.363588e-10 5.5211086e-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: 180 ave 180 max 180 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: 1.54072261678472 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