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Adding Kokkos ReaxFF files 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15216 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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stamoor 2016-06-23 21:03:58 +00:00
parent 0434eb1689
commit ffc252e784
2 changed files with 64 additions and 2 deletions
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26
doc/src/fix_qeq_reax.txt
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@ -7,6 +7,7 @@
:line
fix qeq/reax command :h3
fix qeq/reax/kk command :h3
[Syntax:]
@ -68,6 +69,31 @@ be used with the {start/stop} keywords of the "run"_run.html command.
This fix is invoked during "energy minimization"_minimize.html.
:line
Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
functionally the same as the corresponding style without the suffix.
They have been optimized to run faster, depending on your available
hardware, as discussed in "Section_accelerate"_Section_accelerate.html
of the manual. The accelerated styles take the same arguments and
should produce the same results, except for round-off and precision
issues.
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
USER-OMP and OPT packages, respectively. They are only enabled if
LAMMPS was built with those packages. See the "Making
LAMMPS"_Section_start.html#start_3 section for more info.
You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the "-suffix command-line
switch"_Section_start.html#start_7 when you invoke LAMMPS, or you can
use the "suffix"_suffix.html command in your input script.
See "Section_accelerate"_Section_accelerate.html of the manual for
more instructions on how to use the accelerated styles effectively.
:line
[Restrictions:]
This fix is part of the USER-REAXC package. It is only enabled if

40
doc/src/pair_reax_c.txt
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@ -7,6 +7,7 @@
:line
pair_style reax/c command :h3
pair_style reax/c/kk command :h3
[Syntax:]
@ -42,6 +43,14 @@ the most up-to-date version of ReaxFF as of summer 2010. For more
technical details about the pair reax/c implementation of ReaxFF, see
the "(Aktulga)"_#Aktulga paper.
The {reax/c/kk} style is a Kokkos version of the ReaxFF potential that is
derived from the {reax/c} style. The Kokkos version can run on GPUs and
can also use OpenMP multithreading. For more information about the Kokkos package,
see "Section_packages"_Section_packages.html#kokkos and "Section_accelerate"_accelerate_kokkos.html.
One important consideration when using the {reax/c/kk} style is the choice of either
half or full neighbor lists. This setting can be changed using the Kokkos "package"_package.html
command.
The {reax/c} style differs from the "pair_style reax"_pair_reax.html
command in the lo-level implementation details. The {reax} style is a
Fortran library, linked to LAMMPS. The {reax/c} style was initially
@ -117,9 +126,11 @@ control file. Note: Force field files are different for the original
or lg corrected pair styles, using wrong ffield file generates an error message.
Optional keywords {safezone} and {mincap} are used for allocating
reax/c arrays. Increase these values can avoid memory problems, such
reax/c arrays. Increasing these values can avoid memory problems, such
as segmentation faults and bondchk failed errors, that could occur under
certain conditions.
certain conditions. These keywords aren't used by the Kokkos version, which
instead uses a more robust memory allocation scheme that checks if the sizes of
the arrays have been exceeded and automatically allocates more memory.
The thermo variable {evdwl} stores the sum of all the ReaxFF potential
energy contributions, with the exception of the Coulombic and charge
@ -272,6 +283,31 @@ This pair style can only be used via the {pair} keyword of the
"run_style respa"_run_style.html command. It does not support the
{inner}, {middle}, {outer} keywords.
:line
Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
functionally the same as the corresponding style without the suffix.
They have been optimized to run faster, depending on your available
hardware, as discussed in "Section_accelerate"_Section_accelerate.html
of the manual. The accelerated styles take the same arguments and
should produce the same results, except for round-off and precision
issues.
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
USER-OMP and OPT packages, respectively. They are only enabled if
LAMMPS was built with those packages. See the "Making
LAMMPS"_Section_start.html#start_3 section for more info.
You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the "-suffix command-line
switch"_Section_start.html#start_7 when you invoke LAMMPS, or you can
use the "suffix"_suffix.html command in your input script.
See "Section_accelerate"_Section_accelerate.html of the manual for
more instructions on how to use the accelerated styles effectively.
:line
[Restrictions:]
This pair style is part of the USER-REAXC package. It is only enabled