Add log files for qtpie/reaxff examples
This commit is contained in:
Navraj Lalli
127
examples/reaxff/water/log.29Aug24.reaxff.water-qtpie-field.g++.1
Normal file
127
examples/reaxff/water/log.29Aug24.reaxff.water-qtpie-field.g++.1
Normal file
@ -0,0 +1,127 @@
|
||||
LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-76-g3f232caf9b)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# QTPIE Water
|
||||
|
||||
boundary p p p
|
||||
units real
|
||||
atom_style charge
|
||||
|
||||
read_data data.water
|
||||
Reading data file ...
|
||||
orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
3000 atoms
|
||||
read_data CPU = 0.056 seconds
|
||||
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
|
||||
replicate $x $y $z
|
||||
replicate 1 $y $z
|
||||
replicate 1 1 $z
|
||||
replicate 1 1 1
|
||||
Replication is creating a 1x1x1 = 1 times larger system...
|
||||
orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
3000 atoms
|
||||
replicate CPU = 0.001 seconds
|
||||
|
||||
pair_style reaxff NULL safezone 3.0 mincap 150
|
||||
pair_coeff * * qeq_ff.water O H
|
||||
WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:294)
|
||||
neighbor 0.5 bin
|
||||
neigh_modify every 1 delay 0 check yes
|
||||
|
||||
velocity all create 300.0 4928459 rot yes dist gaussian
|
||||
|
||||
fix 1 all qtpie/reaxff 1 0.0 10.0 1.0e-6 reaxff gauss_exp.txt
|
||||
fix 2 all nvt temp 300 300 50.0
|
||||
fix 3 all efield 0.0 0.0 0.05
|
||||
|
||||
timestep 0.5
|
||||
thermo 10
|
||||
thermo_style custom step temp press density vol
|
||||
|
||||
run 20
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Your simulation uses code contributions which should be cited:
|
||||
|
||||
- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419
|
||||
|
||||
@Article{Gissinger24,
|
||||
author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor},
|
||||
title = {Type Label Framework for Bonded Force Fields in LAMMPS},
|
||||
journal = {J. Phys. Chem. B},
|
||||
year = 2024,
|
||||
volume = 128,
|
||||
number = 13,
|
||||
pages = {3282–-3297}
|
||||
}
|
||||
|
||||
- pair reaxff command: doi:10.1016/j.parco.2011.08.005
|
||||
|
||||
@Article{Aktulga12,
|
||||
author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
|
||||
title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
|
||||
journal = {Parallel Computing},
|
||||
year = 2012,
|
||||
volume = 38,
|
||||
number = {4--5},
|
||||
pages = {245--259}
|
||||
}
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 10.5
|
||||
ghost atom cutoff = 10.5
|
||||
binsize = 5.25, bins = 6 6 6
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair reaxff, perpetual
|
||||
attributes: half, newton off, ghost
|
||||
pair build: half/bin/ghost/newtoff
|
||||
stencil: full/ghost/bin/3d
|
||||
bin: standard
|
||||
(2) fix qtpie/reaxff, perpetual, copy from (1)
|
||||
attributes: half, newton off
|
||||
pair build: copy
|
||||
stencil: none
|
||||
bin: none
|
||||
Per MPI rank memory allocation (min/avg/max) = 539.2 | 539.2 | 539.2 Mbytes
|
||||
Step Temp Press Density Volume
|
||||
0 300 10137.041 1 29915.273
|
||||
10 296.09128 3564.7969 1 29915.273
|
||||
20 293.04308 10299.201 1 29915.273
|
||||
Loop time of 10.7863 on 1 procs for 20 steps with 3000 atoms
|
||||
|
||||
Performance: 0.080 ns/day, 299.620 hours/ns, 1.854 timesteps/s, 5.563 katom-step/s
|
||||
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 4.7275 | 4.7275 | 4.7275 | 0.0 | 43.83
|
||||
Neigh | 0.17533 | 0.17533 | 0.17533 | 0.0 | 1.63
|
||||
Comm | 0.0017376 | 0.0017376 | 0.0017376 | 0.0 | 0.02
|
||||
Output | 8.2065e-05 | 8.2065e-05 | 8.2065e-05 | 0.0 | 0.00
|
||||
Modify | 5.8812 | 5.8812 | 5.8812 | 0.0 | 54.52
|
||||
Other | | 0.0005226 | | | 0.00
|
||||
|
||||
Nlocal: 3000 ave 3000 max 3000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 11077 ave 11077 max 11077 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 971775 ave 971775 max 971775 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 971775
|
||||
Ave neighs/atom = 323.925
|
||||
Neighbor list builds = 2
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:12
|
||||
127
examples/reaxff/water/log.29Aug24.reaxff.water-qtpie-field.g++.4
Normal file
127
examples/reaxff/water/log.29Aug24.reaxff.water-qtpie-field.g++.4
Normal file
@ -0,0 +1,127 @@
|
||||
LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-76-g3f232caf9b)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# QTPIE Water
|
||||
|
||||
boundary p p p
|
||||
units real
|
||||
atom_style charge
|
||||
|
||||
read_data data.water
|
||||
Reading data file ...
|
||||
orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
reading atoms ...
|
||||
3000 atoms
|
||||
read_data CPU = 0.053 seconds
|
||||
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
|
||||
replicate $x $y $z
|
||||
replicate 1 $y $z
|
||||
replicate 1 1 $z
|
||||
replicate 1 1 1
|
||||
Replication is creating a 1x1x1 = 1 times larger system...
|
||||
orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
3000 atoms
|
||||
replicate CPU = 0.002 seconds
|
||||
|
||||
pair_style reaxff NULL safezone 3.0 mincap 150
|
||||
pair_coeff * * qeq_ff.water O H
|
||||
WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:294)
|
||||
neighbor 0.5 bin
|
||||
neigh_modify every 1 delay 0 check yes
|
||||
|
||||
velocity all create 300.0 4928459 rot yes dist gaussian
|
||||
|
||||
fix 1 all qtpie/reaxff 1 0.0 10.0 1.0e-6 reaxff gauss_exp.txt
|
||||
fix 2 all nvt temp 300 300 50.0
|
||||
fix 3 all efield 0.0 0.0 0.05
|
||||
|
||||
timestep 0.5
|
||||
thermo 10
|
||||
thermo_style custom step temp press density vol
|
||||
|
||||
run 20
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Your simulation uses code contributions which should be cited:
|
||||
|
||||
- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419
|
||||
|
||||
@Article{Gissinger24,
|
||||
author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor},
|
||||
title = {Type Label Framework for Bonded Force Fields in LAMMPS},
|
||||
journal = {J. Phys. Chem. B},
|
||||
year = 2024,
|
||||
volume = 128,
|
||||
number = 13,
|
||||
pages = {3282–-3297}
|
||||
}
|
||||
|
||||
- pair reaxff command: doi:10.1016/j.parco.2011.08.005
|
||||
|
||||
@Article{Aktulga12,
|
||||
author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
|
||||
title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
|
||||
journal = {Parallel Computing},
|
||||
year = 2012,
|
||||
volume = 38,
|
||||
number = {4--5},
|
||||
pages = {245--259}
|
||||
}
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 10.5
|
||||
ghost atom cutoff = 10.5
|
||||
binsize = 5.25, bins = 6 6 6
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair reaxff, perpetual
|
||||
attributes: half, newton off, ghost
|
||||
pair build: half/bin/ghost/newtoff
|
||||
stencil: full/ghost/bin/3d
|
||||
bin: standard
|
||||
(2) fix qtpie/reaxff, perpetual, copy from (1)
|
||||
attributes: half, newton off
|
||||
pair build: copy
|
||||
stencil: none
|
||||
bin: none
|
||||
Per MPI rank memory allocation (min/avg/max) = 260.5 | 262.2 | 263.6 Mbytes
|
||||
Step Temp Press Density Volume
|
||||
0 300 10137.041 1 29915.273
|
||||
10 296.09128 3564.7969 1 29915.273
|
||||
20 293.04308 10299.201 1 29915.273
|
||||
Loop time of 3.14492 on 4 procs for 20 steps with 3000 atoms
|
||||
|
||||
Performance: 0.275 ns/day, 87.359 hours/ns, 6.359 timesteps/s, 19.078 katom-step/s
|
||||
99.6% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.6557 | 1.6847 | 1.7281 | 2.1 | 53.57
|
||||
Neigh | 0.086503 | 0.086968 | 0.087627 | 0.2 | 2.77
|
||||
Comm | 0.003309 | 0.046699 | 0.075729 | 12.4 | 1.48
|
||||
Output | 5.0156e-05 | 5.483e-05 | 6.8111e-05 | 0.0 | 0.00
|
||||
Modify | 1.3254 | 1.3261 | 1.3266 | 0.0 | 42.16
|
||||
Other | | 0.0004552 | | | 0.01
|
||||
|
||||
Nlocal: 750 ave 760 max 735 min
|
||||
Histogram: 1 0 0 0 1 0 0 0 0 2
|
||||
Nghost: 6230.5 ave 6253 max 6193 min
|
||||
Histogram: 1 0 0 0 0 0 1 0 1 1
|
||||
Neighs: 276995 ave 280886 max 271360 min
|
||||
Histogram: 1 0 0 0 1 0 0 0 1 1
|
||||
|
||||
Total # of neighbors = 1107981
|
||||
Ave neighs/atom = 369.327
|
||||
Neighbor list builds = 2
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:03
|
||||
126
examples/reaxff/water/log.29Aug24.reaxff.water-qtpie.g++.1
Normal file
126
examples/reaxff/water/log.29Aug24.reaxff.water-qtpie.g++.1
Normal file
@ -0,0 +1,126 @@
|
||||
LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-76-g3f232caf9b)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# QTPIE Water
|
||||
|
||||
boundary p p p
|
||||
units real
|
||||
atom_style charge
|
||||
|
||||
read_data data.water
|
||||
Reading data file ...
|
||||
orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
3000 atoms
|
||||
read_data CPU = 0.055 seconds
|
||||
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
|
||||
replicate $x $y $z
|
||||
replicate 1 $y $z
|
||||
replicate 1 1 $z
|
||||
replicate 1 1 1
|
||||
Replication is creating a 1x1x1 = 1 times larger system...
|
||||
orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
3000 atoms
|
||||
replicate CPU = 0.001 seconds
|
||||
|
||||
pair_style reaxff NULL safezone 3.0 mincap 150
|
||||
pair_coeff * * qeq_ff.water O H
|
||||
WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:294)
|
||||
neighbor 0.5 bin
|
||||
neigh_modify every 1 delay 0 check yes
|
||||
|
||||
velocity all create 300.0 4928459 rot yes dist gaussian
|
||||
|
||||
fix 1 all qtpie/reaxff 1 0.0 10.0 1.0e-6 reaxff gauss_exp.txt
|
||||
fix 2 all nvt temp 300 300 50.0
|
||||
|
||||
timestep 0.5
|
||||
thermo 10
|
||||
thermo_style custom step temp press density vol
|
||||
|
||||
run 20
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Your simulation uses code contributions which should be cited:
|
||||
|
||||
- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419
|
||||
|
||||
@Article{Gissinger24,
|
||||
author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor},
|
||||
title = {Type Label Framework for Bonded Force Fields in LAMMPS},
|
||||
journal = {J. Phys. Chem. B},
|
||||
year = 2024,
|
||||
volume = 128,
|
||||
number = 13,
|
||||
pages = {3282–-3297}
|
||||
}
|
||||
|
||||
- pair reaxff command: doi:10.1016/j.parco.2011.08.005
|
||||
|
||||
@Article{Aktulga12,
|
||||
author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
|
||||
title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
|
||||
journal = {Parallel Computing},
|
||||
year = 2012,
|
||||
volume = 38,
|
||||
number = {4--5},
|
||||
pages = {245--259}
|
||||
}
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 10.5
|
||||
ghost atom cutoff = 10.5
|
||||
binsize = 5.25, bins = 6 6 6
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair reaxff, perpetual
|
||||
attributes: half, newton off, ghost
|
||||
pair build: half/bin/ghost/newtoff
|
||||
stencil: full/ghost/bin/3d
|
||||
bin: standard
|
||||
(2) fix qtpie/reaxff, perpetual, copy from (1)
|
||||
attributes: half, newton off
|
||||
pair build: copy
|
||||
stencil: none
|
||||
bin: none
|
||||
Per MPI rank memory allocation (min/avg/max) = 539.2 | 539.2 | 539.2 Mbytes
|
||||
Step Temp Press Density Volume
|
||||
0 300 10138.375 1 29915.273
|
||||
10 295.97879 3575.2769 1 29915.273
|
||||
20 292.76583 10309.128 1 29915.273
|
||||
Loop time of 10.8138 on 1 procs for 20 steps with 3000 atoms
|
||||
|
||||
Performance: 0.080 ns/day, 300.383 hours/ns, 1.849 timesteps/s, 5.548 katom-step/s
|
||||
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 4.7177 | 4.7177 | 4.7177 | 0.0 | 43.63
|
||||
Neigh | 0.17607 | 0.17607 | 0.17607 | 0.0 | 1.63
|
||||
Comm | 0.0017295 | 0.0017295 | 0.0017295 | 0.0 | 0.02
|
||||
Output | 8.5431e-05 | 8.5431e-05 | 8.5431e-05 | 0.0 | 0.00
|
||||
Modify | 5.9177 | 5.9177 | 5.9177 | 0.0 | 54.72
|
||||
Other | | 0.0004911 | | | 0.00
|
||||
|
||||
Nlocal: 3000 ave 3000 max 3000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 11077 ave 11077 max 11077 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 971830 ave 971830 max 971830 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 971830
|
||||
Ave neighs/atom = 323.94333
|
||||
Neighbor list builds = 2
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:12
|
||||
126
examples/reaxff/water/log.29Aug24.reaxff.water-qtpie.g++.4
Normal file
126
examples/reaxff/water/log.29Aug24.reaxff.water-qtpie.g++.4
Normal file
@ -0,0 +1,126 @@
|
||||
LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-76-g3f232caf9b)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# QTPIE Water
|
||||
|
||||
boundary p p p
|
||||
units real
|
||||
atom_style charge
|
||||
|
||||
read_data data.water
|
||||
Reading data file ...
|
||||
orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
reading atoms ...
|
||||
3000 atoms
|
||||
read_data CPU = 0.053 seconds
|
||||
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
|
||||
replicate $x $y $z
|
||||
replicate 1 $y $z
|
||||
replicate 1 1 $z
|
||||
replicate 1 1 1
|
||||
Replication is creating a 1x1x1 = 1 times larger system...
|
||||
orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
3000 atoms
|
||||
replicate CPU = 0.002 seconds
|
||||
|
||||
pair_style reaxff NULL safezone 3.0 mincap 150
|
||||
pair_coeff * * qeq_ff.water O H
|
||||
WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:294)
|
||||
neighbor 0.5 bin
|
||||
neigh_modify every 1 delay 0 check yes
|
||||
|
||||
velocity all create 300.0 4928459 rot yes dist gaussian
|
||||
|
||||
fix 1 all qtpie/reaxff 1 0.0 10.0 1.0e-6 reaxff gauss_exp.txt
|
||||
fix 2 all nvt temp 300 300 50.0
|
||||
|
||||
timestep 0.5
|
||||
thermo 10
|
||||
thermo_style custom step temp press density vol
|
||||
|
||||
run 20
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Your simulation uses code contributions which should be cited:
|
||||
|
||||
- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419
|
||||
|
||||
@Article{Gissinger24,
|
||||
author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor},
|
||||
title = {Type Label Framework for Bonded Force Fields in LAMMPS},
|
||||
journal = {J. Phys. Chem. B},
|
||||
year = 2024,
|
||||
volume = 128,
|
||||
number = 13,
|
||||
pages = {3282–-3297}
|
||||
}
|
||||
|
||||
- pair reaxff command: doi:10.1016/j.parco.2011.08.005
|
||||
|
||||
@Article{Aktulga12,
|
||||
author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
|
||||
title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
|
||||
journal = {Parallel Computing},
|
||||
year = 2012,
|
||||
volume = 38,
|
||||
number = {4--5},
|
||||
pages = {245--259}
|
||||
}
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 10.5
|
||||
ghost atom cutoff = 10.5
|
||||
binsize = 5.25, bins = 6 6 6
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair reaxff, perpetual
|
||||
attributes: half, newton off, ghost
|
||||
pair build: half/bin/ghost/newtoff
|
||||
stencil: full/ghost/bin/3d
|
||||
bin: standard
|
||||
(2) fix qtpie/reaxff, perpetual, copy from (1)
|
||||
attributes: half, newton off
|
||||
pair build: copy
|
||||
stencil: none
|
||||
bin: none
|
||||
Per MPI rank memory allocation (min/avg/max) = 260.5 | 262.2 | 263.6 Mbytes
|
||||
Step Temp Press Density Volume
|
||||
0 300 10138.375 1 29915.273
|
||||
10 295.97879 3575.2769 1 29915.273
|
||||
20 292.76583 10309.128 1 29915.273
|
||||
Loop time of 3.13598 on 4 procs for 20 steps with 3000 atoms
|
||||
|
||||
Performance: 0.276 ns/day, 87.111 hours/ns, 6.378 timesteps/s, 19.133 katom-step/s
|
||||
99.6% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.6622 | 1.695 | 1.7252 | 2.2 | 54.05
|
||||
Neigh | 0.086543 | 0.087117 | 0.087848 | 0.2 | 2.78
|
||||
Comm | 0.0048192 | 0.035002 | 0.067754 | 15.4 | 1.12
|
||||
Output | 4.8033e-05 | 5.3375e-05 | 6.6893e-05 | 0.0 | 0.00
|
||||
Modify | 1.3176 | 1.3183 | 1.3189 | 0.0 | 42.04
|
||||
Other | | 0.0004753 | | | 0.02
|
||||
|
||||
Nlocal: 750 ave 760 max 735 min
|
||||
Histogram: 1 0 0 0 1 0 0 0 0 2
|
||||
Nghost: 6229.5 ave 6253 max 6191 min
|
||||
Histogram: 1 0 0 0 0 0 1 0 1 1
|
||||
Neighs: 277011 ave 280900 max 271380 min
|
||||
Histogram: 1 0 0 0 1 0 0 0 1 1
|
||||
|
||||
Total # of neighbors = 1108044
|
||||
Ave neighs/atom = 369.348
|
||||
Neighbor list builds = 2
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:03
|
||||
Reference in New Issue
Block a user