diff --git a/doc/accelerate_opt.html b/doc/accelerate_opt.html
index f926dbba564ce23c497e84d68fe17389baca84e9..1293c2f6373574694a39a8a06bc34bae6c636cec 100644
--- a/doc/accelerate_opt.html
+++ b/doc/accelerate_opt.html
@@ -10,7 +10,7 @@
<HR>
-<P><A HREF = "Section_accelerate.html">Return to Section accelerate</A>
+<P><A HREF = "Section_accelerate.html">Return to Section accelerate overview</A>
</P>
<H4>5.3.6 OPT package
</H4>
diff --git a/doc/accelerate_opt.txt b/doc/accelerate_opt.txt
index 554c6b45613aeccaef64e55521926d0477f83e24..d7e9225720d964705bb824fdbb12fc97630f7462 100644
--- a/doc/accelerate_opt.txt
+++ b/doc/accelerate_opt.txt
@@ -7,7 +7,7 @@
:line
-"Return to Section accelerate"_Section_accelerate.html
+"Return to Section accelerate overview"_Section_accelerate.html
5.3.6 OPT package :h4
diff --git a/doc/package.html b/doc/package.html
index b0005337afdcaaf483b79c2facac9c629da01aec..7097c66588139d3308a3385f7d6b67b4d92fab42 100644
--- a/doc/package.html
+++ b/doc/package.html
@@ -22,7 +22,10 @@
<PRE> <I>cuda</I> args = Ngpu keyword value ...
Ngpu = # of GPUs per node
zero or more keyword/value pairs may be appended
- keywords = <I>gpuID</I> or <I>timing</I> or <I>test</I> or <I>thread</I>
+ keywords = <I>newton</I> or <I>gpuID</I> or <I>timing</I> or <I>test</I> or <I>thread</I>
+ <I>newton</I> = <I>off</I> or <I>on</I>
+ off = set Newton pairwise and bonded flags off (default)
+ on = set Newton pairwise and bonded flags on
<I>gpuID</I> values = gpu1 .. gpuN
gpu1 .. gpuN = IDs of the Ngpu GPUs to use
<I>timing</I> values = none
@@ -39,6 +42,9 @@
<I>neigh</I> value = <I>yes</I> or <I>no</I>
yes = neighbor list build on GPU (default)
no = neighbor list build on CPU
+ <I>newton</I> = <I>off</I> or <I>on</I>
+ off = set Newton pairwise flag off (default and required)
+ on = set Newton pairwise flag on (currently not allowed)
<I>split</I> = fraction
fraction = fraction of atoms assigned to GPU (default = 1.0)
<I>gpuID</I> values = first last
@@ -76,6 +82,9 @@
half = half neighbor list, not thread-safe, only use when 1 thread/MPI task
n2 = non-binning neighbor list build, O(N^2) algorithm
full/cluster = full neighbor list with clustered groups of atoms
+ <I>newton</I> = <I>off</I> or <I>on</I>
+ off = set Newton pairwise and bonded flags off (default)
+ on = set Newton pairwise and bonded flags on
<I>comm</I> value = <I>no</I> or <I>host</I> or <I>device</I>
use value for both comm/exchange and comm/forward
<I>comm/exchange</I> value = <I>no</I> or <I>host</I> or <I>device</I>
@@ -163,6 +172,12 @@ exactly one MPI task per GPU, as set by the mpirun or mpiexec command.
<P>Optional keyword/value pairs can also be specified. Each has a
default value as listed below.
</P>
+<P>The <I>newton</I> keyword sets the Newton flags for pairwise and bonded
+interactions to <I>off</I> or <I>on</I>, the same as the <A HREF = "newton.html">newton</A>
+command allows. The default is <I>off</I> because this will almost always
+give better performance for the USER-CUDA package. This means
+more computation is done, but less communication.
+</P>
<P>The <I>gpuID</I> keyword allows selection of which GPUs on each node will
be used for a simulation. GPU IDs range from 0 to N-1 where N is the
physical number of GPUs/node. An ID is specified for each of the
@@ -227,6 +242,16 @@ enabled command requires a neighbor list, it will also be built on the
CPU. In these cases, it will typically be more efficient to only use
CPU neighbor list builds.
</P>
+<P>The <I>newton</I> keyword sets the Newton flags for pairwise (not bonded)
+interactions to <I>off</I> or <I>on</I>, the same as the <A HREF = "newton.html">newton</A>
+command allows. Currently, only an <I>off</I> value is allowed, since all
+the GPU package pair styles require this setting. This means more
+computation is done, but less communication. In the future a value of
+<I>on</I> may be allowed, so the <I>newton</I> keyword is included as an option
+for compatibility with the package command for other accelerator
+styles. Note that the newton setting for bonded interactions is not
+affected by this keyword.
+</P>
<P>The <I>split</I> keyword can be used for load balancing force calculations
between CPU and GPU cores in GPU-enabled pair styles. If 0 < <I>split</I> <
1.0, a fixed fraction of particles is offloaded to the GPU while force
@@ -372,7 +397,10 @@ than the other methods, which use binning.
<P>A value of <I>full</I> uses a full neighbor lists and is the default. This
performs twice as much computation as the <I>half</I> option, however that
is often a win because it is thread-safe and doesn't require atomic
-operations in the calculation of pair forces.
+operations in the calculation of pair forces. For that reason, <I>full</I>
+is the default setting. However, when running in MPI-only mode with 1
+thread per MPI task, <I>half</I> neighbor lists will typically be faster,
+just as it is for non-accelerated pair styles.
</P>
<P>A value of <I>full/cluster</I> is an experimental neighbor style, where
particles interact with all particles within a small cluster, if at
@@ -382,6 +410,14 @@ architectures such as the Intel Phi. If also reduces the size of the
neighbor list by roughly a factor of the cluster size, thus reducing
the total memory footprint considerably.
</P>
+<P>The <I>newton</I> keyword sets the Newton flags for pairwise and bonded
+interactions to <I>off</I> or <I>on</I>, the same as the <A HREF = "newton.html">newton</A>
+command allows. The default is <I>off</I> because this will almost always
+give better performance for the KOKKOS package. This means more
+computation is done, but less communication. However, when running in
+MPI-only mode with 1 thread per MPI task, a value of <I>on</I> will
+typically be faster, just as it is for non-accelerated pair styles.
+</P>
<P>The <I>comm</I> and <I>comm/exchange</I> and <I>comm/forward</I> keywords determine
whether the host or device performs the packing and unpacking of data
when communicating per-atom data between processors. "Exchange"
@@ -513,17 +549,17 @@ setting</A>
<P><B>Default:</B>
</P>
<P>For the USER-CUDA package, the default is Ngpu = 1 and the option
-defaults are gpuID = 0 to Ngpu-1, timing = not enabled, test = not
-enabled, and thread = auto. These settings are made automatically by
-the required "-c on" <A HREF = "Section_start.html#start_7">command-line switch</A>.
-You can change them bu using the package cuda command in your input
-script or via the "-pk cuda" <A HREF = "Section_start.html#start_7">command-line
-switch</A>.
+defaults are newton = off, gpuID = 0 to Ngpu-1, timing = not enabled,
+test = not enabled, and thread = auto. These settings are made
+automatically by the required "-c on" <A HREF = "Section_start.html#start_7">command-line
+switch</A>. You can change them bu using the
+package cuda command in your input script or via the "-pk cuda"
+<A HREF = "Section_start.html#start_7">command-line switch</A>.
</P>
<P>For the GPU package, the default is Ngpu = 1 and the option defaults
-are neigh = yes, split = 1.0, gpuID = 0 to Ngpu-1, tpa = 1, binsize =
-pair cutoff + neighbor skin, device = not used. These settings are
-made automatically if the "-sf gpu" <A HREF = "Section_start.html#start_7">command-line
+are neigh = yes, newton = off, split = 1.0, gpuID = 0 to Ngpu-1, tpa =
+1, binsize = pair cutoff + neighbor skin, device = not used. These
+settings are made automatically if the "-sf gpu" <A HREF = "Section_start.html#start_7">command-line
switch</A> is used. If it is not used, you
must invoke the package gpu command in your input script or via the
"-pk gpu" <A HREF = "Section_start.html#start_7">command-line switch</A>.
@@ -539,11 +575,12 @@ switch</A> is used. If it is not used, you
must invoke the package intel command in your input script or or via
the "-pk intel" <A HREF = "Section_start.html#start_7">command-line switch</A>.
</P>
-<P>For the KOKKOS package, the option defaults neigh = full and comm =
-host. These settings are made automatically by the required "-k on"
-<A HREF = "Section_start.html#start_7">command-line switch</A>. You can change them
-bu using the package kokkos command in your input script or via the
-"-pk kokkos" <A HREF = "Section_start.html#start_7">command-line switch</A>.
+<P>For the KOKKOS package, the option defaults neigh = full, newton =
+off, and comm = host. These settings are made automatically by the
+required "-k on" <A HREF = "Section_start.html#start_7">command-line switch</A>.
+You can change them bu using the package kokkos command in your input
+script or via the "-pk kokkos" <A HREF = "Section_start.html#start_7">command-line
+switch</A>.
</P>
<P>For the OMP package, the default is Nthreads = 0 and the option
defaults are neigh = yes. These settings are made automatically if
diff --git a/doc/package.txt b/doc/package.txt
index 8c5abfafe3c430caa4d6728104edabc16a1efeab..1a45ddc1c642b5dc8363ca6ad01f9edc0d12e1ea 100644
--- a/doc/package.txt
+++ b/doc/package.txt
@@ -17,7 +17,10 @@ args = arguments specific to the style :l
{cuda} args = Ngpu keyword value ...
Ngpu = # of GPUs per node
zero or more keyword/value pairs may be appended
- keywords = {gpuID} or {timing} or {test} or {thread}
+ keywords = {newton} or {gpuID} or {timing} or {test} or {thread}
+ {newton} = {off} or {on}
+ off = set Newton pairwise and bonded flags off (default)
+ on = set Newton pairwise and bonded flags on
{gpuID} values = gpu1 .. gpuN
gpu1 .. gpuN = IDs of the Ngpu GPUs to use
{timing} values = none
@@ -34,6 +37,9 @@ args = arguments specific to the style :l
{neigh} value = {yes} or {no}
yes = neighbor list build on GPU (default)
no = neighbor list build on CPU
+ {newton} = {off} or {on}
+ off = set Newton pairwise flag off (default and required)
+ on = set Newton pairwise flag on (currently not allowed)
{split} = fraction
fraction = fraction of atoms assigned to GPU (default = 1.0)
{gpuID} values = first last
@@ -71,6 +77,9 @@ args = arguments specific to the style :l
half = half neighbor list, not thread-safe, only use when 1 thread/MPI task
n2 = non-binning neighbor list build, O(N^2) algorithm
full/cluster = full neighbor list with clustered groups of atoms
+ {newton} = {off} or {on}
+ off = set Newton pairwise and bonded flags off (default)
+ on = set Newton pairwise and bonded flags on
{comm} value = {no} or {host} or {device}
use value for both comm/exchange and comm/forward
{comm/exchange} value = {no} or {host} or {device}
@@ -157,6 +166,12 @@ exactly one MPI task per GPU, as set by the mpirun or mpiexec command.
Optional keyword/value pairs can also be specified. Each has a
default value as listed below.
+The {newton} keyword sets the Newton flags for pairwise and bonded
+interactions to {off} or {on}, the same as the "newton"_newton.html
+command allows. The default is {off} because this will almost always
+give better performance for the USER-CUDA package. This means
+more computation is done, but less communication.
+
The {gpuID} keyword allows selection of which GPUs on each node will
be used for a simulation. GPU IDs range from 0 to N-1 where N is the
physical number of GPUs/node. An ID is specified for each of the
@@ -221,6 +236,16 @@ enabled command requires a neighbor list, it will also be built on the
CPU. In these cases, it will typically be more efficient to only use
CPU neighbor list builds.
+The {newton} keyword sets the Newton flags for pairwise (not bonded)
+interactions to {off} or {on}, the same as the "newton"_newton.html
+command allows. Currently, only an {off} value is allowed, since all
+the GPU package pair styles require this setting. This means more
+computation is done, but less communication. In the future a value of
+{on} may be allowed, so the {newton} keyword is included as an option
+for compatibility with the package command for other accelerator
+styles. Note that the newton setting for bonded interactions is not
+affected by this keyword.
+
The {split} keyword can be used for load balancing force calculations
between CPU and GPU cores in GPU-enabled pair styles. If 0 < {split} <
1.0, a fixed fraction of particles is offloaded to the GPU while force
@@ -366,7 +391,10 @@ than the other methods, which use binning.
A value of {full} uses a full neighbor lists and is the default. This
performs twice as much computation as the {half} option, however that
is often a win because it is thread-safe and doesn't require atomic
-operations in the calculation of pair forces.
+operations in the calculation of pair forces. For that reason, {full}
+is the default setting. However, when running in MPI-only mode with 1
+thread per MPI task, {half} neighbor lists will typically be faster,
+just as it is for non-accelerated pair styles.
A value of {full/cluster} is an experimental neighbor style, where
particles interact with all particles within a small cluster, if at
@@ -376,6 +404,14 @@ architectures such as the Intel Phi. If also reduces the size of the
neighbor list by roughly a factor of the cluster size, thus reducing
the total memory footprint considerably.
+The {newton} keyword sets the Newton flags for pairwise and bonded
+interactions to {off} or {on}, the same as the "newton"_newton.html
+command allows. The default is {off} because this will almost always
+give better performance for the KOKKOS package. This means more
+computation is done, but less communication. However, when running in
+MPI-only mode with 1 thread per MPI task, a value of {on} will
+typically be faster, just as it is for non-accelerated pair styles.
+
The {comm} and {comm/exchange} and {comm/forward} keywords determine
whether the host or device performs the packing and unpacking of data
when communicating per-atom data between processors. "Exchange"
@@ -507,17 +543,17 @@ setting"_Section_start.html#start_7
[Default:]
For the USER-CUDA package, the default is Ngpu = 1 and the option
-defaults are gpuID = 0 to Ngpu-1, timing = not enabled, test = not
-enabled, and thread = auto. These settings are made automatically by
-the required "-c on" "command-line switch"_Section_start.html#start_7.
-You can change them bu using the package cuda command in your input
-script or via the "-pk cuda" "command-line
-switch"_Section_start.html#start_7.
+defaults are newton = off, gpuID = 0 to Ngpu-1, timing = not enabled,
+test = not enabled, and thread = auto. These settings are made
+automatically by the required "-c on" "command-line
+switch"_Section_start.html#start_7. You can change them bu using the
+package cuda command in your input script or via the "-pk cuda"
+"command-line switch"_Section_start.html#start_7.
For the GPU package, the default is Ngpu = 1 and the option defaults
-are neigh = yes, split = 1.0, gpuID = 0 to Ngpu-1, tpa = 1, binsize =
-pair cutoff + neighbor skin, device = not used. These settings are
-made automatically if the "-sf gpu" "command-line
+are neigh = yes, newton = off, split = 1.0, gpuID = 0 to Ngpu-1, tpa =
+1, binsize = pair cutoff + neighbor skin, device = not used. These
+settings are made automatically if the "-sf gpu" "command-line
switch"_Section_start.html#start_7 is used. If it is not used, you
must invoke the package gpu command in your input script or via the
"-pk gpu" "command-line switch"_Section_start.html#start_7.
@@ -533,11 +569,12 @@ switch"_Section_start.html#start_7 is used. If it is not used, you
must invoke the package intel command in your input script or or via
the "-pk intel" "command-line switch"_Section_start.html#start_7.
-For the KOKKOS package, the option defaults neigh = full and comm =
-host. These settings are made automatically by the required "-k on"
-"command-line switch"_Section_start.html#start_7. You can change them
-bu using the package kokkos command in your input script or via the
-"-pk kokkos" "command-line switch"_Section_start.html#start_7.
+For the KOKKOS package, the option defaults neigh = full, newton =
+off, and comm = host. These settings are made automatically by the
+required "-k on" "command-line switch"_Section_start.html#start_7.
+You can change them bu using the package kokkos command in your input
+script or via the "-pk kokkos" "command-line
+switch"_Section_start.html#start_7.
For the OMP package, the default is Nthreads = 0 and the option
defaults are neigh = yes. These settings are made automatically if