Add examples for fix qeqr/reaxff
This commit is contained in:
Navraj Lalli
29
examples/reaxff/water/in.water.qeqr
Normal file
29
examples/reaxff/water/in.water.qeqr
Normal file
@ -0,0 +1,29 @@
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# Water with QEqR
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boundary p p p
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units real
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atom_style charge
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read_data data.water
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variable x index 1
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variable y index 1
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variable z index 1
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replicate $x $y $z
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|
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pair_style reaxff NULL safezone 3.0 mincap 150
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pair_coeff * * qeq_ff.water O H
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neighbor 0.5 bin
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neigh_modify every 1 delay 0 check yes
|
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|
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velocity all create 300.0 4928459 rot yes dist gaussian
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|
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fix 1 all qeqr/reaxff 1 0.0 10.0 1.0e-6 reaxff gauss_exp.txt
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fix 2 all nvt temp 300 300 50.0
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timestep 0.5
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thermo 10
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thermo_style custom step temp press density vol
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run 20
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30
examples/reaxff/water/in.water.qeqr.field
Normal file
30
examples/reaxff/water/in.water.qeqr.field
Normal file
@ -0,0 +1,30 @@
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# Water with QEqR
|
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|
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boundary p p p
|
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units real
|
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atom_style charge
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|
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read_data data.water
|
||||
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
|
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replicate $x $y $z
|
||||
|
||||
pair_style reaxff NULL safezone 3.0 mincap 150
|
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pair_coeff * * qeq_ff.water O H
|
||||
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 qeqr/reaxff 1 0.0 10.0 1.0e-6 reaxff gauss_exp.txt
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fix 2 all nvt temp 300 300 50.0
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fix 3 all efield 0.0 0.0 0.05
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||||
|
||||
timestep 0.5
|
||||
thermo 10
|
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thermo_style custom step temp press density vol
|
||||
|
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run 20
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||||
115
examples/reaxff/water/log.20Mar25.reaxff.water-qeqr-field.g++.1
Normal file
115
examples/reaxff/water/log.20Mar25.reaxff.water-qeqr-field.g++.1
Normal file
@ -0,0 +1,115 @@
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LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-444-gbb8b6590d5-modified)
|
||||
using 1 OpenMP thread(s) per MPI task
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# Water with QEqR
|
||||
|
||||
boundary p p p
|
||||
units real
|
||||
atom_style charge
|
||||
|
||||
read_data data.water
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Reading data file ...
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orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046)
|
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1 by 1 by 1 MPI processor grid
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||||
reading atoms ...
|
||||
3000 atoms
|
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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 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
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WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:300)
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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 qeqr/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:
|
||||
|
||||
- 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 qeqr/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
|
||||
0 300 778.75601 1 29915.273
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||||
10 301.42845 5423.6612 1 29915.273
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20 298.24707 1549.2257 1 29915.273
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Loop time of 10.6859 on 1 procs for 20 steps with 3000 atoms
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Performance: 0.081 ns/day, 296.830 hours/ns, 1.872 timesteps/s, 5.615 katom-step/s
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100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
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||||
|
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
|
||||
Pair | 4.7595 | 4.7595 | 4.7595 | 0.0 | 44.54
|
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Neigh | 0.17605 | 0.17605 | 0.17605 | 0.0 | 1.65
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Comm | 0.0017511 | 0.0017511 | 0.0017511 | 0.0 | 0.02
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||||
Output | 8.3809e-05 | 8.3809e-05 | 8.3809e-05 | 0.0 | 0.00
|
||||
Modify | 5.748 | 5.748 | 5.748 | 0.0 | 53.79
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||||
Other | | 0.0005279 | | | 0.00
|
||||
|
||||
Nlocal: 3000 ave 3000 max 3000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 11075 ave 11075 max 11075 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 971785 ave 971785 max 971785 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 971785
|
||||
Ave neighs/atom = 323.92833
|
||||
Neighbor list builds = 2
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:12
|
||||
115
examples/reaxff/water/log.20Mar25.reaxff.water-qeqr-field.g++.4
Normal file
115
examples/reaxff/water/log.20Mar25.reaxff.water-qeqr-field.g++.4
Normal file
@ -0,0 +1,115 @@
|
||||
LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-444-gbb8b6590d5-modified)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# Water with QEqR
|
||||
|
||||
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:300)
|
||||
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 qeqr/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:
|
||||
|
||||
- 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 qeqr/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
|
||||
0 300 778.75601 1 29915.273
|
||||
10 301.42845 5423.6623 1 29915.273
|
||||
20 298.24708 1549.2264 1 29915.273
|
||||
Loop time of 3.10467 on 4 procs for 20 steps with 3000 atoms
|
||||
|
||||
Performance: 0.278 ns/day, 86.241 hours/ns, 6.442 timesteps/s, 19.326 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 | 1.668 | 1.6843 | 1.7266 | 1.9 | 54.25
|
||||
Neigh | 0.08549 | 0.086004 | 0.086638 | 0.2 | 2.77
|
||||
Comm | 0.0135 | 0.055821 | 0.072105 | 10.4 | 1.80
|
||||
Output | 4.9632e-05 | 5.4515e-05 | 6.8384e-05 | 0.0 | 0.00
|
||||
Modify | 1.2774 | 1.2781 | 1.2786 | 0.0 | 41.17
|
||||
Other | | 0.000458 | | | 0.01
|
||||
|
||||
Nlocal: 750 ave 760 max 735 min
|
||||
Histogram: 1 0 0 0 1 0 0 0 0 2
|
||||
Nghost: 6230.75 ave 6255 max 6191 min
|
||||
Histogram: 1 0 0 0 0 1 0 0 1 1
|
||||
Neighs: 276996 ave 280553 max 271385 min
|
||||
Histogram: 1 0 0 0 0 1 0 0 0 2
|
||||
|
||||
Total # of neighbors = 1107985
|
||||
Ave neighs/atom = 369.32833
|
||||
Neighbor list builds = 2
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:03
|
||||
116
examples/reaxff/water/log.20Mar25.reaxff.water-qeqr.g++.1
Normal file
116
examples/reaxff/water/log.20Mar25.reaxff.water-qeqr.g++.1
Normal file
@ -0,0 +1,116 @@
|
||||
LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-444-gbb8b6590d5-modified)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# Water with QEqR
|
||||
|
||||
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:300)
|
||||
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 qeqr/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:
|
||||
|
||||
- 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
|
||||
|
||||
WARNING: Use fix qeq/reaxff instead of fix qeqr/reaxff when not using fix efield
|
||||
(src/REAXFF/fix_qtpie_reaxff.cpp:493)
|
||||
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 qeqr/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
|
||||
0 300 780.33989 1 29915.273
|
||||
10 301.29205 5433.7414 1 29915.273
|
||||
20 297.90652 1572.6111 1 29915.273
|
||||
Loop time of 6.87447 on 1 procs for 20 steps with 3000 atoms
|
||||
|
||||
Performance: 0.126 ns/day, 190.957 hours/ns, 2.909 timesteps/s, 8.728 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 | 4.8461 | 4.8461 | 4.8461 | 0.0 | 70.49
|
||||
Neigh | 0.17595 | 0.17595 | 0.17595 | 0.0 | 2.56
|
||||
Comm | 0.001787 | 0.001787 | 0.001787 | 0.0 | 0.03
|
||||
Output | 8.5794e-05 | 8.5794e-05 | 8.5794e-05 | 0.0 | 0.00
|
||||
Modify | 1.8501 | 1.8501 | 1.8501 | 0.0 | 26.91
|
||||
Other | | 0.0004811 | | | 0.01
|
||||
|
||||
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: 971826 ave 971826 max 971826 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 971826
|
||||
Ave neighs/atom = 323.942
|
||||
Neighbor list builds = 2
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:07
|
||||
116
examples/reaxff/water/log.20Mar25.reaxff.water-qeqr.g++.4
Normal file
116
examples/reaxff/water/log.20Mar25.reaxff.water-qeqr.g++.4
Normal file
@ -0,0 +1,116 @@
|
||||
LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-444-gbb8b6590d5-modified)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# Water with QEqR
|
||||
|
||||
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 = 0.082 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:300)
|
||||
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 qeqr/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:
|
||||
|
||||
- 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
|
||||
|
||||
WARNING: Use fix qeq/reaxff instead of fix qeqr/reaxff when not using fix efield
|
||||
(src/REAXFF/fix_qtpie_reaxff.cpp:493)
|
||||
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 qeqr/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
|
||||
0 300 780.34006 1 29915.273
|
||||
10 301.29205 5433.7414 1 29915.273
|
||||
20 297.90652 1572.6112 1 29915.273
|
||||
Loop time of 2.52349 on 4 procs for 20 steps with 3000 atoms
|
||||
|
||||
Performance: 0.342 ns/day, 70.097 hours/ns, 7.926 timesteps/s, 23.777 katom-step/s
|
||||
99.0% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.7081 | 1.7518 | 1.7812 | 2.3 | 69.42
|
||||
Neigh | 0.10017 | 0.10116 | 0.10315 | 0.4 | 4.01
|
||||
Comm | 0.014848 | 0.044256 | 0.087941 | 14.7 | 1.75
|
||||
Output | 5.1199e-05 | 5.663e-05 | 7.1837e-05 | 0.0 | 0.00
|
||||
Modify | 0.62379 | 0.62575 | 0.62671 | 0.1 | 24.80
|
||||
Other | | 0.000504 | | | 0.02
|
||||
|
||||
Nlocal: 750 ave 759 max 735 min
|
||||
Histogram: 1 0 0 0 0 1 0 0 0 2
|
||||
Nghost: 6230.5 ave 6256 max 6190 min
|
||||
Histogram: 1 0 0 0 0 1 0 0 1 1
|
||||
Neighs: 277008 ave 280943 max 271394 min
|
||||
Histogram: 1 0 0 0 0 1 0 0 1 1
|
||||
|
||||
Total # of neighbors = 1108032
|
||||
Ave neighs/atom = 369.344
|
||||
Neighbor list builds = 2
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:02
|
||||
@ -185,7 +185,8 @@ FixQtpieReaxFF::~FixQtpieReaxFF()
|
||||
|
||||
void FixQtpieReaxFF::post_constructor()
|
||||
{
|
||||
if (lmp->citeme) lmp->citeme->add(cite_fix_qtpie_reax);
|
||||
if (utils::strmatch(style,"^qtpie/reax"))
|
||||
if (lmp->citeme) lmp->citeme->add(cite_fix_qtpie_reax);
|
||||
|
||||
grow_arrays(atom->nmax);
|
||||
for (int i = 0; i < atom->nmax; i++)
|
||||
|
||||
Reference in New Issue
Block a user