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@ -978,45 +978,52 @@ LAMMPS.
<P>The USER-INTEL package was developed by Mike Brown at Intel <P>The USER-INTEL package was developed by Mike Brown at Intel
Corporation. It provides a capability to accelerate simulations by Corporation. It provides a capability to accelerate simulations by
offloading neighbor list and non-bonded force calculations to Intel offloading neighbor list and non-bonded force calculations to Intel
coprocessors. Additionally, it supports running simulations in coprocessors (Xeon Phi). Additionally, it supports running
single, mixed, or double precision with vectorization, even if a simulations in single, mixed, or double precision with vectorization,
coprocessor is not present. The same C++ code is used for both cases. even if a coprocessor is not present, i.e. on an Intel CPU. The same
When offloading to a coprocessor, the routine is run twice, once with C++ code is used for both cases. When offloading to a coprocessor,
an offload flag. the routine is run twice, once with an offload flag.
</P> </P>
<P>The USER-INTEL package will work with the USER-OMP package. Specifying <P>The USER-INTEL package can be used in tandem with the USER-OMP
use of the Intel package implicitly includes the OMP package allowing package. This is useful when a USER-INTEL pair style is used, so that
it to be used for angle, bond, dihedral, and long-range other styles not supported by the USER-INTEL package, e.g. for bond,
electrostatics. Using the <A HREF = "suffix.html">suffix intel</A> command will use angle, dihedral, improper, and long-range electrostatics can be run
styles from the Intel package if available; otherwise it will use with the USER-OMP package versions. If you have built LAMMPS with
styles from the OMP package if available. both the USER-INTEL and USER-OMP packages, then this mode of operation
is made easier, because the "-suffix intel" <A HREF = "Section_start.html#start_7">command-line
switch</A> and the the <A HREF = "suffix.html">suffix
intel</A> command will both set a second-choice suffix to
"omp" so that styles from the USER-OMP package will be used if
available.
</P> </P>
<P><B>Building LAMMPS with the USER-INTEL package:</B> <P><B>Building LAMMPS with the USER-INTEL package:</B>
</P> </P>
<P>The procedure for building LAMMPS with the USER-INTEL package is <P>The procedure for building LAMMPS with the USER-INTEL package is
simple. You have to edit your machine specific makefile to add the simple. You have to edit your machine specific makefile to add the
flags to enable OpenMP support (<I>-openmp</I>) to both the CCFLAGS and flags to enable OpenMP support (<I>-openmp</I>) to both the CCFLAGS and
LINKFLAGS variables. You also need to add -restrict to CCFLAGS. If LINKFLAGS variables. You also need to add -DLAMMPS_MEMALIGN=64 and
you are compiling on the same architecture that will be used for the -restrict to CCFLAGS.
runs, adding the flag <I>-xHost</I> will enable vectorization with the </P>
Intel compiler. In order to build with support for an Intel <P>If you are compiling on the same architecture that will be used for
the runs, adding the flag <I>-xHost</I> will enable vectorization with the
Intel compiler. In order to build with support for an Intel
coprocessor, the flag <I>-offload</I> should be added to the LINKFLAGS line coprocessor, the flag <I>-offload</I> should be added to the LINKFLAGS line
and the flag <I>-DLMP_INTEL_OFFLOAD</I> should be added to the CCFLAGS and the flag <I>-DLMP_INTEL_OFFLOAD</I> should be added to the CCFLAGS
line. line.
</P> </P>
<P>The files src/MAKE/Makefile.intel and src/MAKE/Makefile.intel_offload <P>The files src/MAKE/Makefile.intel and src/MAKE/Makefile.intel_offload
are provided with options that perform well with the Intel are included in the src/MAKE directory with options that perform well
compiler. The latter Makefile has support for offload to coprocessors with the Intel compiler. The latter Makefile has support for offload
and the former does not. to coprocessors and the former does not.
</P> </P>
<P>It is recommended that Intel Compiler 2013 SP1 update 1 be used for <P>It is recommended that Intel Compiler 2013 SP1 update 1 be used for
compiling. Newer versions have some performance issues that are being compiling. Newer versions have some performance issues that are being
addressed. If using Intel MPI, version 5 or higher is recommended. addressed. If using Intel MPI, version 5 or higher is recommended.
</P> </P>
<P>The rest of the compilation is the same as for any other package that <P>The rest of the compilation is the same as for any other package that
has no additional library dependencies: has no additional library dependencies, e.g.
</P> </P>
<PRE>make yes-user-omp yes-user-intel <PRE>make yes-user-intel yes-user-omp
make machine make machine
</PRE> </PRE>
<P><B>Running an input script:</B> <P><B>Running an input script:</B>
@ -1032,94 +1039,97 @@ commands, and is independent of the Intel package.
<P>Input script requirements to run using pair styles with a <I>intel</I> <P>Input script requirements to run using pair styles with a <I>intel</I>
suffix are as follows: suffix are as follows:
</P> </P>
<P>To invoke specific styles from the Intel package, either append <P>To invoke specific styles from the UESR-INTEL package, either append
"intel" to the style name (e.g. pair_style lj/cut/intel), or use the "intel" to the style name (e.g. pair_style lj/cut/intel), or use the
<A HREF = "Section_start.html#start_7">-suffix command-line switch</A>, or use the <A HREF = "Section_start.html#start_7">-suffix command-line switch</A>, or use the
<A HREF = "suffix.html">suffix</A> command in the input script. <A HREF = "suffix.html">suffix</A> command in the input script.
</P> </P>
<P>Unless the <A HREF = "Section_start.html#start_7">-suffix intel command-line <P>Unless the <A HREF = "Section_start.html#start_7">-suffix intel command-line
switch</A> is used, the <A HREF = "package.html">package switch</A> is used, a <A HREF = "package.html">package
intel</A> command must be used near the beginning of the intel</A> command must be used near the beginning of the
script. The default precision mode for the Intel package is <I>mixed</I>, input script. The default precision mode for the USER-INTEL package
meaning that accumulation is performed in double precision and other is <I>mixed</I>, meaning that accumulation is performed in double precision
calculations are performed in single precision. In order to use all and other calculations are performed in single precision. In order to
single or all double precision, the "package intel" line must be used use all single or all double precision, the <A HREF = "package.html">package
in the input script with a "single" or "double" keyword specified. intel</A> command must be used in the input script with a
"single" or "double" keyword specified.
</P> </P>
<P><B>Running with an Intel coprocessor:</B> <P><B>Running with an Intel coprocessor:</B>
</P> </P>
<P>The Intel package supports offload of a fraction of the work to Intel <P>The USER-INTEL package supports offload of a fraction of the work to
coprocessors. This is accomplished by setting a balance fraction on Intel coprocessors (Xeon Phi). This is accomplished by setting a
the <A HREF = "package.html">package intel</A> line. A balance of 0 runs all balance fraction on the <A HREF = "package.html">package intel</A> command. A
calculations on the CPU. A balance of 1 runs all calculations on the balance of 0 runs all calculations on the CPU. A balance of 1 runs
coprocessor. A balance of 0.5 runs half of the calculations on the all calculations on the coprocessor. A balance of 0.5 runs half of
coprocessor. Setting the balance to -1 will enable dynamic load the calculations on the coprocessor. Setting the balance to -1 will
balancing that continously adjusts the fraction of offloaded work enable dynamic load balancing that continously adjusts the fraction of
throughout the simulation. This option is typically within 5 to 10 offloaded work throughout the simulation. This option typically
percent of the optimal fixed balance. By default, using the suffix produces results within 5 to 10 percent of the optimal fixed balance.
command or command-line switch will use offload to a coprocessor with By default, using the <A HREF = "suffix.html">suffix</A> command or <A HREF = "Section_start.html#start_7">-suffix
the balance set to -1. If LAMMPS is built without offload support, command-line switch</A> will use offload to a
this setting is ignored. coprocessor with the balance set to -1. If LAMMPS is built without
offload support, this setting is ignored.
</P> </P>
<P>If one is running short benchmark runs with dynamic load balancing, <P>If one is running short benchmark runs with dynamic load balancing,
adding a short warm-up run (10-20 steps) will allow the load-balancer adding a short warm-up run (10-20 steps) will allow the load-balancer
to find a setting that will be carried over to additional runs. to find a setting that will carry over to additional runs.
</P> </P>
<P>The default for the <A HREF = "package.html">package intel</A> command is to have <P>The default for the <A HREF = "package.html">package intel</A> command is to have
all of the MPI tasks on a given compute node use a single all the MPI tasks on a given compute node use a single coprocessor
coprocessor. In general, running with a large number of MPI tasks on (Xeon Phi). In general, running with a large number of MPI tasks on
each node will perform best with offload. Each MPI task will each node will perform best with offload. Each MPI task will
automatically get affinity to a subset of the hardware threads automatically get affinity to a subset of the hardware threads
available on the coprocessor. For example, if your card has 61 cores, available on the coprocessor. For example, if your card has 61 cores,
with 60 cores available for offload and 4 hardware threads per core, with 60 cores available for offload and 4 hardware threads per core
running with 24 MPI tasks per node will cause each MPI task to use a (240 total threads), running with 24 MPI tasks per node will cause
subset of 10 threads on the coprocessor. Fine tuning of the number of each MPI task to use a subset of 10 threads on the coprocessor. Fine
threads to use per MPI task or the number of threads to use per core tuning of the number of threads to use per MPI task or the number of
can be accomplished with keywords to the <A HREF = "package.html">package intel</A> threads to use per core can be accomplished with keywords to the
command. <A HREF = "package.html">package intel</A> command.
</P> </P>
<P>If LAMMPS is using offload to a coprocessor, a diagnostic line during <P>If LAMMPS is using offload to a coprocessor (Xeon Phi), a diagnostic
the setup for a run is printed to the screen (not to log files) line during the setup for a run is printed to the screen (not to log
indicating that offload is being used and the number of coprocessor files) indicating that offload is being used and the number of
threads per MPI task. Additionally, an offload timing summary is coprocessor threads per MPI task. Additionally, an offload timing
printed at the end of each run. When using offload, the summary is printed at the end of each run. When using offload, the
<A HREF = "atom_modify.html">sort</A> frequency for atom data is changed to 1 such <A HREF = "atom_modify.html">sort</A> frequency for atom data is changed to 1 so
that the data is sorted every neighbor build. that the per-atom data is sorted every neighbor build.
</P> </P>
<P>In order to use multiple coprocessors on each compute node, the <P>To use multiple coprocessors (Xeon Phis) on each compute node, the
<I>offload_cards</I> keyword can be specified with the <A HREF = "package.html">package <I>offload_cards</I> keyword can be specified with the <A HREF = "package.html">package
intel</A> command to specify the number of coprocessors to intel</A> command to specify the number of coprocessors to
use. use.
</P> </P>
<P>For simulations involving long-range electrostatics or angle, bond, <P>For simulations with long-range electrostatics or bond, angle,
and dihedral calculations, computation and data transfer to the dihedral, improper calculations, computation and data transfer to the
coprocessor will run concurrently with computations and MPI coprocessor will run concurrently with computations and MPI
communications for these routines on the host. The Intel package has communications for these routines on the host. The USER-INTEL package
two modes for deciding which atoms will be handled by the coprocessor. has two modes for deciding which atoms will be handled by the
The setting is controlled with the "offload_ghost" option. When set to coprocessor. The setting is controlled with the "offload_ghost"
0, ghost atoms (atoms at the borders between MPI tasks) are not option. When set to 0, ghost atoms (atoms at the borders between MPI
offloaded to the card. This allows for overlap of MPI communication of tasks) are not offloaded to the card. This allows for overlap of MPI
forces with computation on the coprocessor when the communication of forces with computation on the coprocessor when the
<A HREF = "newton.html">newton</A> setting is "on". The default is dependent on the <A HREF = "newton.html">newton</A> setting is "on". The default is dependent on the
style being used, however, better performance might be achieving by style being used, however, better performance might be achieved by
setting this explictly. setting this explictly.
</P> </P>
<P>In order to control the number of OpenMP threads used on the host, the <P>In order to control the number of OpenMP threads used on the host, the
OMP_NUM_THREADS environment variable should be set. This variable will OMP_NUM_THREADS environment variable should be set. This variable will
not influence the number of threads used on the coprocessor. Only the not influence the number of threads used on the coprocessor. Only the
"package intel" command can be used to control thread counts on the <A HREF = "package.html">package intel</A> command can be used to control thread
coprocessor. counts on the coprocessor.
</P> </P>
<P><B>Restrictions:</B> <P><B>Restrictions:</B>
</P> </P>
<P>When using offload, <A HREF = "pair_hybrid.html">hybrid</A> styles that require skip <P>When using offload, <A HREF = "pair_hybrid.html">hybrid</A> styles that require skip
lists for neighbor builds cannot be offloaded to the coprocessor. lists for neighbor builds cannot be offloaded to the coprocessor.
Using <A HREF = "pair_hybrid.html">hybrid/overlay</A> is allowed. Only one intel Using <A HREF = "pair_hybrid.html">hybrid/overlay</A> is allowed. Only one intel
accelerated style may be used with hybrid styles. Exclusion lists are accelerated style may be used with hybrid styles. Exclusion lists are
not currently supported with offload, however, the same effect can not currently supported with offload, however, the same effect can
often be accomplished by setting cutoffs for excluded atom types to often be accomplished by setting cutoffs for excluded atom types to 0.
0. None of the pair styles in the USER-OMP package support the None of the pair styles in the USER-OMP package currently support the
"inner", "middle", "outer" options for r-RESPA integration. "inner", "middle", "outer" options for rRESPA integration via the
<A HREF = "run_style.html">run_style respa</A> command.
</P> </P>
<HR> <HR>

View File

@ -974,45 +974,52 @@ LAMMPS.
The USER-INTEL package was developed by Mike Brown at Intel The USER-INTEL package was developed by Mike Brown at Intel
Corporation. It provides a capability to accelerate simulations by Corporation. It provides a capability to accelerate simulations by
offloading neighbor list and non-bonded force calculations to Intel offloading neighbor list and non-bonded force calculations to Intel
coprocessors. Additionally, it supports running simulations in coprocessors (Xeon Phi). Additionally, it supports running
single, mixed, or double precision with vectorization, even if a simulations in single, mixed, or double precision with vectorization,
coprocessor is not present. The same C++ code is used for both cases. even if a coprocessor is not present, i.e. on an Intel CPU. The same
When offloading to a coprocessor, the routine is run twice, once with C++ code is used for both cases. When offloading to a coprocessor,
an offload flag. the routine is run twice, once with an offload flag.
The USER-INTEL package will work with the USER-OMP package. Specifying The USER-INTEL package can be used in tandem with the USER-OMP
use of the Intel package implicitly includes the OMP package allowing package. This is useful when a USER-INTEL pair style is used, so that
it to be used for angle, bond, dihedral, and long-range other styles not supported by the USER-INTEL package, e.g. for bond,
electrostatics. Using the "suffix intel"_suffix.html command will use angle, dihedral, improper, and long-range electrostatics can be run
styles from the Intel package if available; otherwise it will use with the USER-OMP package versions. If you have built LAMMPS with
styles from the OMP package if available. both the USER-INTEL and USER-OMP packages, then this mode of operation
is made easier, because the "-suffix intel" "command-line
switch"_Section_start.html#start_7 and the the "suffix
intel"_suffix.html command will both set a second-choice suffix to
"omp" so that styles from the USER-OMP package will be used if
available.
[Building LAMMPS with the USER-INTEL package:] [Building LAMMPS with the USER-INTEL package:]
The procedure for building LAMMPS with the USER-INTEL package is The procedure for building LAMMPS with the USER-INTEL package is
simple. You have to edit your machine specific makefile to add the simple. You have to edit your machine specific makefile to add the
flags to enable OpenMP support ({-openmp}) to both the CCFLAGS and flags to enable OpenMP support ({-openmp}) to both the CCFLAGS and
LINKFLAGS variables. You also need to add -restrict to CCFLAGS. If LINKFLAGS variables. You also need to add -DLAMMPS_MEMALIGN=64 and
you are compiling on the same architecture that will be used for the -restrict to CCFLAGS.
runs, adding the flag {-xHost} will enable vectorization with the
Intel compiler. In order to build with support for an Intel If you are compiling on the same architecture that will be used for
the runs, adding the flag {-xHost} will enable vectorization with the
Intel compiler. In order to build with support for an Intel
coprocessor, the flag {-offload} should be added to the LINKFLAGS line coprocessor, the flag {-offload} should be added to the LINKFLAGS line
and the flag {-DLMP_INTEL_OFFLOAD} should be added to the CCFLAGS and the flag {-DLMP_INTEL_OFFLOAD} should be added to the CCFLAGS
line. line.
The files src/MAKE/Makefile.intel and src/MAKE/Makefile.intel_offload The files src/MAKE/Makefile.intel and src/MAKE/Makefile.intel_offload
are provided with options that perform well with the Intel are included in the src/MAKE directory with options that perform well
compiler. The latter Makefile has support for offload to coprocessors with the Intel compiler. The latter Makefile has support for offload
and the former does not. to coprocessors and the former does not.
It is recommended that Intel Compiler 2013 SP1 update 1 be used for It is recommended that Intel Compiler 2013 SP1 update 1 be used for
compiling. Newer versions have some performance issues that are being compiling. Newer versions have some performance issues that are being
addressed. If using Intel MPI, version 5 or higher is recommended. addressed. If using Intel MPI, version 5 or higher is recommended.
The rest of the compilation is the same as for any other package that The rest of the compilation is the same as for any other package that
has no additional library dependencies: has no additional library dependencies, e.g.
make yes-user-omp yes-user-intel make yes-user-intel yes-user-omp
make machine :pre make machine :pre
[Running an input script:] [Running an input script:]
@ -1028,94 +1035,97 @@ commands, and is independent of the Intel package.
Input script requirements to run using pair styles with a {intel} Input script requirements to run using pair styles with a {intel}
suffix are as follows: suffix are as follows:
To invoke specific styles from the Intel package, either append To invoke specific styles from the UESR-INTEL package, either append
"intel" to the style name (e.g. pair_style lj/cut/intel), or use the "intel" to the style name (e.g. pair_style lj/cut/intel), or use the
"-suffix command-line switch"_Section_start.html#start_7, or use the "-suffix command-line switch"_Section_start.html#start_7, or use the
"suffix"_suffix.html command in the input script. "suffix"_suffix.html command in the input script.
Unless the "-suffix intel command-line Unless the "-suffix intel command-line
switch"_Section_start.html#start_7 is used, the "package switch"_Section_start.html#start_7 is used, a "package
intel"_package.html command must be used near the beginning of the intel"_package.html command must be used near the beginning of the
script. The default precision mode for the Intel package is {mixed}, input script. The default precision mode for the USER-INTEL package
meaning that accumulation is performed in double precision and other is {mixed}, meaning that accumulation is performed in double precision
calculations are performed in single precision. In order to use all and other calculations are performed in single precision. In order to
single or all double precision, the "package intel" line must be used use all single or all double precision, the "package
in the input script with a "single" or "double" keyword specified. intel"_package.html command must be used in the input script with a
"single" or "double" keyword specified.
[Running with an Intel coprocessor:] [Running with an Intel coprocessor:]
The Intel package supports offload of a fraction of the work to Intel The USER-INTEL package supports offload of a fraction of the work to
coprocessors. This is accomplished by setting a balance fraction on Intel coprocessors (Xeon Phi). This is accomplished by setting a
the "package intel"_package.html line. A balance of 0 runs all balance fraction on the "package intel"_package.html command. A
calculations on the CPU. A balance of 1 runs all calculations on the balance of 0 runs all calculations on the CPU. A balance of 1 runs
coprocessor. A balance of 0.5 runs half of the calculations on the all calculations on the coprocessor. A balance of 0.5 runs half of
coprocessor. Setting the balance to -1 will enable dynamic load the calculations on the coprocessor. Setting the balance to -1 will
balancing that continously adjusts the fraction of offloaded work enable dynamic load balancing that continously adjusts the fraction of
throughout the simulation. This option is typically within 5 to 10 offloaded work throughout the simulation. This option typically
percent of the optimal fixed balance. By default, using the suffix produces results within 5 to 10 percent of the optimal fixed balance.
command or command-line switch will use offload to a coprocessor with By default, using the "suffix"_suffix.html command or "-suffix
the balance set to -1. If LAMMPS is built without offload support, command-line switch"_Section_start.html#start_7 will use offload to a
this setting is ignored. coprocessor with the balance set to -1. If LAMMPS is built without
offload support, this setting is ignored.
If one is running short benchmark runs with dynamic load balancing, If one is running short benchmark runs with dynamic load balancing,
adding a short warm-up run (10-20 steps) will allow the load-balancer adding a short warm-up run (10-20 steps) will allow the load-balancer
to find a setting that will be carried over to additional runs. to find a setting that will carry over to additional runs.
The default for the "package intel"_package.html command is to have The default for the "package intel"_package.html command is to have
all of the MPI tasks on a given compute node use a single all the MPI tasks on a given compute node use a single coprocessor
coprocessor. In general, running with a large number of MPI tasks on (Xeon Phi). In general, running with a large number of MPI tasks on
each node will perform best with offload. Each MPI task will each node will perform best with offload. Each MPI task will
automatically get affinity to a subset of the hardware threads automatically get affinity to a subset of the hardware threads
available on the coprocessor. For example, if your card has 61 cores, available on the coprocessor. For example, if your card has 61 cores,
with 60 cores available for offload and 4 hardware threads per core, with 60 cores available for offload and 4 hardware threads per core
running with 24 MPI tasks per node will cause each MPI task to use a (240 total threads), running with 24 MPI tasks per node will cause
subset of 10 threads on the coprocessor. Fine tuning of the number of each MPI task to use a subset of 10 threads on the coprocessor. Fine
threads to use per MPI task or the number of threads to use per core tuning of the number of threads to use per MPI task or the number of
can be accomplished with keywords to the "package intel"_package.html threads to use per core can be accomplished with keywords to the
command. "package intel"_package.html command.
If LAMMPS is using offload to a coprocessor, a diagnostic line during If LAMMPS is using offload to a coprocessor (Xeon Phi), a diagnostic
the setup for a run is printed to the screen (not to log files) line during the setup for a run is printed to the screen (not to log
indicating that offload is being used and the number of coprocessor files) indicating that offload is being used and the number of
threads per MPI task. Additionally, an offload timing summary is coprocessor threads per MPI task. Additionally, an offload timing
printed at the end of each run. When using offload, the summary is printed at the end of each run. When using offload, the
"sort"_atom_modify.html frequency for atom data is changed to 1 such "sort"_atom_modify.html frequency for atom data is changed to 1 so
that the data is sorted every neighbor build. that the per-atom data is sorted every neighbor build.
In order to use multiple coprocessors on each compute node, the To use multiple coprocessors (Xeon Phis) on each compute node, the
{offload_cards} keyword can be specified with the "package {offload_cards} keyword can be specified with the "package
intel"_package.html command to specify the number of coprocessors to intel"_package.html command to specify the number of coprocessors to
use. use.
For simulations involving long-range electrostatics or angle, bond, For simulations with long-range electrostatics or bond, angle,
and dihedral calculations, computation and data transfer to the dihedral, improper calculations, computation and data transfer to the
coprocessor will run concurrently with computations and MPI coprocessor will run concurrently with computations and MPI
communications for these routines on the host. The Intel package has communications for these routines on the host. The USER-INTEL package
two modes for deciding which atoms will be handled by the coprocessor. has two modes for deciding which atoms will be handled by the
The setting is controlled with the "offload_ghost" option. When set to coprocessor. The setting is controlled with the "offload_ghost"
0, ghost atoms (atoms at the borders between MPI tasks) are not option. When set to 0, ghost atoms (atoms at the borders between MPI
offloaded to the card. This allows for overlap of MPI communication of tasks) are not offloaded to the card. This allows for overlap of MPI
forces with computation on the coprocessor when the communication of forces with computation on the coprocessor when the
"newton"_newton.html setting is "on". The default is dependent on the "newton"_newton.html setting is "on". The default is dependent on the
style being used, however, better performance might be achieving by style being used, however, better performance might be achieved by
setting this explictly. setting this explictly.
In order to control the number of OpenMP threads used on the host, the In order to control the number of OpenMP threads used on the host, the
OMP_NUM_THREADS environment variable should be set. This variable will OMP_NUM_THREADS environment variable should be set. This variable will
not influence the number of threads used on the coprocessor. Only the not influence the number of threads used on the coprocessor. Only the
"package intel" command can be used to control thread counts on the "package intel"_package.html command can be used to control thread
coprocessor. counts on the coprocessor.
[Restrictions:] [Restrictions:]
When using offload, "hybrid"_pair_hybrid.html styles that require skip When using offload, "hybrid"_pair_hybrid.html styles that require skip
lists for neighbor builds cannot be offloaded to the coprocessor. lists for neighbor builds cannot be offloaded to the coprocessor.
Using "hybrid/overlay"_pair_hybrid.html is allowed. Only one intel Using "hybrid/overlay"_pair_hybrid.html is allowed. Only one intel
accelerated style may be used with hybrid styles. Exclusion lists are accelerated style may be used with hybrid styles. Exclusion lists are
not currently supported with offload, however, the same effect can not currently supported with offload, however, the same effect can
often be accomplished by setting cutoffs for excluded atom types to often be accomplished by setting cutoffs for excluded atom types to 0.
0. None of the pair styles in the USER-OMP package support the None of the pair styles in the USER-OMP package currently support the
"inner", "middle", "outer" options for r-RESPA integration. "inner", "middle", "outer" options for rRESPA integration via the
"run_style respa"_run_style.html command.
:line :line

View File

@ -1497,8 +1497,9 @@ if desired.
default Intel settings, as if the command "package intel * mixed default Intel settings, as if the command "package intel * mixed
balance -1" were used at the top of your input script. These settings balance -1" were used at the top of your input script. These settings
can be changed by using the <A HREF = "package.html">package intel</A> command in can be changed by using the <A HREF = "package.html">package intel</A> command in
your script if desired. The intel suffix will attempt to use styles your script if desired. If the USER-OMP package is installed, the
from the OMP package if they are not present in the Intel package. intel suffix will make the omp suffix a second choice, if a requested
style is not available in the USER-INTEL package.
</P> </P>
<P>For the KOKKOS package, using this command-line switch also invokes <P>For the KOKKOS package, using this command-line switch also invokes
the default KOKKOS settings, as if the command "package kokkos neigh the default KOKKOS settings, as if the command "package kokkos neigh
@ -1511,9 +1512,9 @@ default OMP settings, as if the command "package omp *" were used at
the top of your input script. These settings can be changed by using the top of your input script. These settings can be changed by using
the <A HREF = "package.html">package omp</A> command in your script if desired. the <A HREF = "package.html">package omp</A> command in your script if desired.
</P> </P>
<P>The <A HREF = "suffix.html">suffix</A> command can also be used set a suffix and it <P>The <A HREF = "suffix.html">suffix</A> command can also be used to set a suffix and
can also turn off or back on any suffix setting made via the command it can also turn off or back on any suffix setting made via the
line. command line.
</P> </P>
<PRE>-var name value1 value2 ... <PRE>-var name value1 value2 ...
</PRE> </PRE>

View File

@ -1491,8 +1491,9 @@ For the Intel package, using this command-line switch also invokes the
default Intel settings, as if the command "package intel * mixed default Intel settings, as if the command "package intel * mixed
balance -1" were used at the top of your input script. These settings balance -1" were used at the top of your input script. These settings
can be changed by using the "package intel"_package.html command in can be changed by using the "package intel"_package.html command in
your script if desired. The intel suffix will attempt to use styles your script if desired. If the USER-OMP package is installed, the
from the OMP package if they are not present in the Intel package. intel suffix will make the omp suffix a second choice, if a requested
style is not available in the USER-INTEL package.
For the KOKKOS package, using this command-line switch also invokes For the KOKKOS package, using this command-line switch also invokes
the default KOKKOS settings, as if the command "package kokkos neigh the default KOKKOS settings, as if the command "package kokkos neigh
@ -1505,9 +1506,9 @@ default OMP settings, as if the command "package omp *" were used at
the top of your input script. These settings can be changed by using the top of your input script. These settings can be changed by using
the "package omp"_package.html command in your script if desired. the "package omp"_package.html command in your script if desired.
The "suffix"_suffix.html command can also be used set a suffix and it The "suffix"_suffix.html command can also be used to set a suffix and
can also turn off or back on any suffix setting made via the command it can also turn off or back on any suffix setting made via the
line. command line.
-var name value1 value2 ... :pre -var name value1 value2 ... :pre

View File

@ -80,9 +80,9 @@ If the variant version does not exist, the standard version is
created. created.
</P> </P>
<P>When using the intel suffix, LAMMPS will first attempt to use a style <P>When using the intel suffix, LAMMPS will first attempt to use a style
with the intel suffix. If this does not exist, a style with the omp with the intel suffix. If the USER-OMP package is installed, the the
suffix is attempted. If this also does not exist, the style without omp suffix will be tried as a second choice, if a requested style is
any suffix is used. not available in the USER-INTEL package.
</P> </P>
<P>If the specified style is <I>off</I>, then any previously specified suffix <P>If the specified style is <I>off</I>, then any previously specified suffix
is temporarily disabled, whether it was specified by a command-line is temporarily disabled, whether it was specified by a command-line

View File

@ -77,9 +77,9 @@ If the variant version does not exist, the standard version is
created. created.
When using the intel suffix, LAMMPS will first attempt to use a style When using the intel suffix, LAMMPS will first attempt to use a style
with the intel suffix. If this does not exist, a style with the omp with the intel suffix. If the USER-OMP package is installed, the the
suffix is attempted. If this also does not exist, the style without omp suffix will be tried as a second choice, if a requested style is
any suffix is used. not available in the USER-INTEL package.
If the specified style is {off}, then any previously specified suffix If the specified style is {off}, then any previously specified suffix
is temporarily disabled, whether it was specified by a command-line is temporarily disabled, whether it was specified by a command-line