git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12343 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
@ -176,8 +176,8 @@ discussed below.
|
|||||||
package. These styles support vectorized single and mixed precision
|
package. These styles support vectorized single and mixed precision
|
||||||
calculations, in addition to full double precision. In extreme cases,
|
calculations, in addition to full double precision. In extreme cases,
|
||||||
this can provide speedups over 3.5x on CPUs. The package also
|
this can provide speedups over 3.5x on CPUs. The package also
|
||||||
supports acceleration with offload to Intel corprocessors (Xeon
|
supports acceleration with offload to Intel(R) Xeon Phi(TM) coprocessors.
|
||||||
Phi). This can result in additional speedup over 2x depending on the
|
This can result in additional speedup over 2x depending on the
|
||||||
hardware configuration.
|
hardware configuration.
|
||||||
</P>
|
</P>
|
||||||
<P>Styles with a "kk" suffix are part of the KOKKOS package, and can be
|
<P>Styles with a "kk" suffix are part of the KOKKOS package, and can be
|
||||||
@ -977,10 +977,10 @@ LAMMPS.
|
|||||||
</H4>
|
</H4>
|
||||||
<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(R)
|
||||||
coprocessors (Xeon Phi). Additionally, it supports running
|
Xeon Phi(TM) coprocessors. Additionally, it supports running
|
||||||
simulations in single, mixed, or double precision with vectorization,
|
simulations in single, mixed, or double precision with vectorization,
|
||||||
even if a coprocessor is not present, i.e. on an Intel CPU. The same
|
even if a coprocessor is not present, i.e. on an Intel(R) CPU. The same
|
||||||
C++ code is used for both cases. When offloading to a coprocessor,
|
C++ code is used for both cases. When offloading to a coprocessor,
|
||||||
the routine is run twice, once with an offload flag.
|
the routine is run twice, once with an offload flag.
|
||||||
</P>
|
</P>
|
||||||
@ -1006,19 +1006,19 @@ LINKFLAGS variables. You also need to add -DLAMMPS_MEMALIGN=64 and
|
|||||||
</P>
|
</P>
|
||||||
<P>If you are compiling on the same architecture that will be used for
|
<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
|
the runs, adding the flag <I>-xHost</I> will enable vectorization with the
|
||||||
Intel compiler. In order to build with support for an Intel
|
Intel(R) compiler. In order to build with support for an Intel(R)
|
||||||
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 included in the src/MAKE directory with options that perform well
|
are included in the src/MAKE directory with options that perform well
|
||||||
with the Intel compiler. The latter Makefile has support for offload
|
with the Intel(R) compiler. The latter Makefile has support for offload
|
||||||
to coprocessors 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(R) 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(R) 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, e.g.
|
has no additional library dependencies, e.g.
|
||||||
@ -1034,7 +1034,7 @@ them.
|
|||||||
</P>
|
</P>
|
||||||
<P>The total number of MPI tasks used by LAMMPS (one or multiple per
|
<P>The total number of MPI tasks used by LAMMPS (one or multiple per
|
||||||
compute node) is set in the usual manner via the mpirun or mpiexec
|
compute node) is set in the usual manner via the mpirun or mpiexec
|
||||||
commands, and is independent of the Intel package.
|
commands, and is independent of the USER-INTEL package.
|
||||||
</P>
|
</P>
|
||||||
<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:
|
||||||
@ -1054,10 +1054,10 @@ use all single or all double precision, the <A HREF = "package.html">package
|
|||||||
intel</A> command must be used in the input script with a
|
intel</A> command must be used in the input script with a
|
||||||
"single" or "double" keyword specified.
|
"single" or "double" keyword specified.
|
||||||
</P>
|
</P>
|
||||||
<P><B>Running with an Intel coprocessor:</B>
|
<P><B>Running with an Intel(R) coprocessor:</B>
|
||||||
</P>
|
</P>
|
||||||
<P>The USER-INTEL package supports offload of a fraction of the work to
|
<P>The USER-INTEL package supports offload of a fraction of the work to
|
||||||
Intel coprocessors (Xeon Phi). This is accomplished by setting a
|
Intel(R) Xeon Phi(TM) coprocessors. This is accomplished by setting a
|
||||||
balance fraction on the <A HREF = "package.html">package intel</A> command. A
|
balance fraction on the <A HREF = "package.html">package intel</A> command. A
|
||||||
balance of 0 runs all calculations on the CPU. A balance of 1 runs
|
balance of 0 runs all calculations on the CPU. A balance of 1 runs
|
||||||
all calculations on the coprocessor. A balance of 0.5 runs half of
|
all calculations on the coprocessor. A balance of 0.5 runs half of
|
||||||
@ -1075,8 +1075,8 @@ adding a short warm-up run (10-20 steps) will allow the load-balancer
|
|||||||
to find a setting that will carry 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 the MPI tasks on a given compute node use a single coprocessor
|
all the MPI tasks on a given compute node use a single Xeon Phi(TM) coprocessor
|
||||||
(Xeon Phi). In general, running with a large number of MPI tasks on
|
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,
|
||||||
@ -1087,7 +1087,7 @@ tuning of the number of threads to use per MPI task or the number of
|
|||||||
threads to use per core can be accomplished with keywords to the
|
threads to use per core can be accomplished with keywords to the
|
||||||
<A HREF = "package.html">package intel</A> command.
|
<A HREF = "package.html">package intel</A> command.
|
||||||
</P>
|
</P>
|
||||||
<P>If LAMMPS is using offload to a coprocessor (Xeon Phi), a diagnostic
|
<P>If LAMMPS is using offload to a Intel(R) Xeon Phi(TM) coprocessor, a diagnostic
|
||||||
line during the setup for a run is printed to the screen (not to log
|
line during the setup for a run is printed to the screen (not to log
|
||||||
files) indicating that offload is being used and the number of
|
files) indicating that offload is being used and the number of
|
||||||
coprocessor threads per MPI task. Additionally, an offload timing
|
coprocessor threads per MPI task. Additionally, an offload timing
|
||||||
@ -1095,7 +1095,7 @@ 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 so
|
<A HREF = "atom_modify.html">sort</A> frequency for atom data is changed to 1 so
|
||||||
that the per-atom data is sorted every neighbor build.
|
that the per-atom data is sorted every neighbor build.
|
||||||
</P>
|
</P>
|
||||||
<P>To use multiple coprocessors (Xeon Phis) on each compute node, the
|
<P>To use multiple coprocessors 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.
|
||||||
|
|||||||
@ -172,8 +172,8 @@ Styles with an "intel" suffix are part of the USER-INTEL
|
|||||||
package. These styles support vectorized single and mixed precision
|
package. These styles support vectorized single and mixed precision
|
||||||
calculations, in addition to full double precision. In extreme cases,
|
calculations, in addition to full double precision. In extreme cases,
|
||||||
this can provide speedups over 3.5x on CPUs. The package also
|
this can provide speedups over 3.5x on CPUs. The package also
|
||||||
supports acceleration with offload to Intel corprocessors (Xeon
|
supports acceleration with offload to Intel(R) Xeon Phi(TM) coprocessors.
|
||||||
Phi). This can result in additional speedup over 2x depending on the
|
This can result in additional speedup over 2x depending on the
|
||||||
hardware configuration.
|
hardware configuration.
|
||||||
|
|
||||||
Styles with a "kk" suffix are part of the KOKKOS package, and can be
|
Styles with a "kk" suffix are part of the KOKKOS package, and can be
|
||||||
@ -973,10 +973,10 @@ 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(R)
|
||||||
coprocessors (Xeon Phi). Additionally, it supports running
|
Xeon Phi(TM) coprocessors. Additionally, it supports running
|
||||||
simulations in single, mixed, or double precision with vectorization,
|
simulations in single, mixed, or double precision with vectorization,
|
||||||
even if a coprocessor is not present, i.e. on an Intel CPU. The same
|
even if a coprocessor is not present, i.e. on an Intel(R) CPU. The same
|
||||||
C++ code is used for both cases. When offloading to a coprocessor,
|
C++ code is used for both cases. When offloading to a coprocessor,
|
||||||
the routine is run twice, once with an offload flag.
|
the routine is run twice, once with an offload flag.
|
||||||
|
|
||||||
@ -1002,19 +1002,19 @@ LINKFLAGS variables. You also need to add -DLAMMPS_MEMALIGN=64 and
|
|||||||
|
|
||||||
If you are compiling on the same architecture that will be used for
|
If you are compiling on the same architecture that will be used for
|
||||||
the runs, adding the flag {-xHost} will enable vectorization with the
|
the runs, adding the flag {-xHost} will enable vectorization with the
|
||||||
Intel compiler. In order to build with support for an Intel
|
Intel(R) compiler. In order to build with support for an Intel(R)
|
||||||
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 included in the src/MAKE directory with options that perform well
|
are included in the src/MAKE directory with options that perform well
|
||||||
with the Intel compiler. The latter Makefile has support for offload
|
with the Intel(R) compiler. The latter Makefile has support for offload
|
||||||
to coprocessors 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(R) 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(R) 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, e.g.
|
has no additional library dependencies, e.g.
|
||||||
@ -1030,7 +1030,7 @@ them.
|
|||||||
|
|
||||||
The total number of MPI tasks used by LAMMPS (one or multiple per
|
The total number of MPI tasks used by LAMMPS (one or multiple per
|
||||||
compute node) is set in the usual manner via the mpirun or mpiexec
|
compute node) is set in the usual manner via the mpirun or mpiexec
|
||||||
commands, and is independent of the Intel package.
|
commands, and is independent of the USER-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:
|
||||||
@ -1050,10 +1050,10 @@ use all single or all double precision, the "package
|
|||||||
intel"_package.html command must be used in the input script with a
|
intel"_package.html command must be used in the input script with a
|
||||||
"single" or "double" keyword specified.
|
"single" or "double" keyword specified.
|
||||||
|
|
||||||
[Running with an Intel coprocessor:]
|
[Running with an Intel(R) coprocessor:]
|
||||||
|
|
||||||
The USER-INTEL package supports offload of a fraction of the work to
|
The USER-INTEL package supports offload of a fraction of the work to
|
||||||
Intel coprocessors (Xeon Phi). This is accomplished by setting a
|
Intel(R) Xeon Phi(TM) coprocessors. This is accomplished by setting a
|
||||||
balance fraction on the "package intel"_package.html command. A
|
balance fraction on the "package intel"_package.html command. A
|
||||||
balance of 0 runs all calculations on the CPU. A balance of 1 runs
|
balance of 0 runs all calculations on the CPU. A balance of 1 runs
|
||||||
all calculations on the coprocessor. A balance of 0.5 runs half of
|
all calculations on the coprocessor. A balance of 0.5 runs half of
|
||||||
@ -1071,8 +1071,8 @@ adding a short warm-up run (10-20 steps) will allow the load-balancer
|
|||||||
to find a setting that will carry 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 the MPI tasks on a given compute node use a single coprocessor
|
all the MPI tasks on a given compute node use a single Xeon Phi(TM) coprocessor
|
||||||
(Xeon Phi). In general, running with a large number of MPI tasks on
|
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,
|
||||||
@ -1083,7 +1083,7 @@ tuning of the number of threads to use per MPI task or the number of
|
|||||||
threads to use per core can be accomplished with keywords to the
|
threads to use per core can be accomplished with keywords to the
|
||||||
"package intel"_package.html command.
|
"package intel"_package.html command.
|
||||||
|
|
||||||
If LAMMPS is using offload to a coprocessor (Xeon Phi), a diagnostic
|
If LAMMPS is using offload to a Intel(R) Xeon Phi(TM) coprocessor, a diagnostic
|
||||||
line during the setup for a run is printed to the screen (not to log
|
line during the setup for a run is printed to the screen (not to log
|
||||||
files) indicating that offload is being used and the number of
|
files) indicating that offload is being used and the number of
|
||||||
coprocessor threads per MPI task. Additionally, an offload timing
|
coprocessor threads per MPI task. Additionally, an offload timing
|
||||||
@ -1091,7 +1091,7 @@ 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 so
|
"sort"_atom_modify.html frequency for atom data is changed to 1 so
|
||||||
that the per-atom data is sorted every neighbor build.
|
that the per-atom data is sorted every neighbor build.
|
||||||
|
|
||||||
To use multiple coprocessors (Xeon Phis) on each compute node, the
|
To use multiple coprocessors 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.
|
||||||
|
|||||||
@ -59,7 +59,7 @@ section of the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A>.
|
|||||||
<TR><TD >gpu</TD><TD > use of the GPU package for GPU acceleration</TD></TR>
|
<TR><TD >gpu</TD><TD > use of the GPU package for GPU acceleration</TD></TR>
|
||||||
<TR><TD >hugoniostat</TD><TD > Hugoniostat shock dynamics</TD></TR>
|
<TR><TD >hugoniostat</TD><TD > Hugoniostat shock dynamics</TD></TR>
|
||||||
<TR><TD >indent</TD><TD > spherical indenter into a 2d solid</TD></TR>
|
<TR><TD >indent</TD><TD > spherical indenter into a 2d solid</TD></TR>
|
||||||
<TR><TD >intel</TD><TD > use of the USER-INTEL package for CPU or Xeon Phi acceleration</TD></TR>
|
<TR><TD >intel</TD><TD > use of the USER-INTEL package for CPU or Intel(R) Xeon Phi(TM) coprocessor</TD></TR>
|
||||||
<TR><TD >kim</TD><TD > use of potentials in Knowledge Base for Interatomic Models (KIM)</TD></TR>
|
<TR><TD >kim</TD><TD > use of potentials in Knowledge Base for Interatomic Models (KIM)</TD></TR>
|
||||||
<TR><TD >line</TD><TD > line segment particles in 2d rigid bodies</TD></TR>
|
<TR><TD >line</TD><TD > line segment particles in 2d rigid bodies</TD></TR>
|
||||||
<TR><TD >meam</TD><TD > MEAM test for SiC and shear (same as shear examples)</TD></TR>
|
<TR><TD >meam</TD><TD > MEAM test for SiC and shear (same as shear examples)</TD></TR>
|
||||||
|
|||||||
@ -55,7 +55,7 @@ friction: frictional contact of spherical asperities between 2d surfaces
|
|||||||
gpu: use of the GPU package for GPU acceleration
|
gpu: use of the GPU package for GPU acceleration
|
||||||
hugoniostat: Hugoniostat shock dynamics
|
hugoniostat: Hugoniostat shock dynamics
|
||||||
indent: spherical indenter into a 2d solid
|
indent: spherical indenter into a 2d solid
|
||||||
intel: use of the USER-INTEL package for CPU or Xeon Phi acceleration
|
intel: use of the USER-INTEL package for CPU or Intel(R) Xeon Phi(TM) coprocessor
|
||||||
kim: use of potentials in Knowledge Base for Interatomic Models (KIM)
|
kim: use of potentials in Knowledge Base for Interatomic Models (KIM)
|
||||||
line: line segment particles in 2d rigid bodies
|
line: line segment particles in 2d rigid bodies
|
||||||
meam: MEAM test for SiC and shear (same as shear examples)
|
meam: MEAM test for SiC and shear (same as shear examples)
|
||||||
|
|||||||
@ -109,7 +109,7 @@ it to LAMMPS.
|
|||||||
<LI> open-source distribution
|
<LI> open-source distribution
|
||||||
<LI> highly portable C++
|
<LI> highly portable C++
|
||||||
<LI> optional libraries used: MPI and single-processor FFT
|
<LI> optional libraries used: MPI and single-processor FFT
|
||||||
<LI> GPU (CUDA and OpenCL), Intel Xeon Phi, and OpenMP support for many code features
|
<LI> GPU (CUDA and OpenCL), Intel(R) Xeon Phi(TM) coprocessors, and OpenMP support for many code features
|
||||||
<LI> easy to extend with new features and functionality
|
<LI> easy to extend with new features and functionality
|
||||||
<LI> runs from an input script
|
<LI> runs from an input script
|
||||||
<LI> syntax for defining and using variables and formulas
|
<LI> syntax for defining and using variables and formulas
|
||||||
|
|||||||
@ -105,7 +105,7 @@ General features :h4
|
|||||||
open-source distribution
|
open-source distribution
|
||||||
highly portable C++
|
highly portable C++
|
||||||
optional libraries used: MPI and single-processor FFT
|
optional libraries used: MPI and single-processor FFT
|
||||||
GPU (CUDA and OpenCL), Intel Xeon Phi, and OpenMP support for many code features
|
GPU (CUDA and OpenCL), Intel(R) Xeon Phi(TM) coprocessors, and OpenMP support for many code features
|
||||||
easy to extend with new features and functionality
|
easy to extend with new features and functionality
|
||||||
runs from an input script
|
runs from an input script
|
||||||
syntax for defining and using variables and formulas
|
syntax for defining and using variables and formulas
|
||||||
|
|||||||
@ -125,7 +125,7 @@ on how to build LAMMPS with both kinds of auxiliary libraries.
|
|||||||
<TR ALIGN="center"><TD >USER-CUDA</TD><TD > NVIDIA GPU styles</TD><TD > Christian Trott (U Tech Ilmenau)</TD><TD > <A HREF = "Section_accelerate.html#acc_7">Section accelerate</A></TD><TD > USER/cuda</TD><TD > -</TD><TD > lib/cuda</TD></TR>
|
<TR ALIGN="center"><TD >USER-CUDA</TD><TD > NVIDIA GPU styles</TD><TD > Christian Trott (U Tech Ilmenau)</TD><TD > <A HREF = "Section_accelerate.html#acc_7">Section accelerate</A></TD><TD > USER/cuda</TD><TD > -</TD><TD > lib/cuda</TD></TR>
|
||||||
<TR ALIGN="center"><TD >USER-EFF</TD><TD > electron force field</TD><TD > Andres Jaramillo-Botero (Caltech)</TD><TD > <A HREF = "pair_eff.html">pair_style eff/cut</A></TD><TD > USER/eff</TD><TD > <A HREF = "http://lammps.sandia.gov/movies.html#eff">eff</A></TD><TD > -</TD></TR>
|
<TR ALIGN="center"><TD >USER-EFF</TD><TD > electron force field</TD><TD > Andres Jaramillo-Botero (Caltech)</TD><TD > <A HREF = "pair_eff.html">pair_style eff/cut</A></TD><TD > USER/eff</TD><TD > <A HREF = "http://lammps.sandia.gov/movies.html#eff">eff</A></TD><TD > -</TD></TR>
|
||||||
<TR ALIGN="center"><TD >USER-FEP</TD><TD > free energy perturbation</TD><TD > Agilio Padua (U Blaise Pascal Clermont-Ferrand)</TD><TD > <A HREF = "fix_adapt.html">fix adapt/fep</A></TD><TD > USER/fep</TD><TD > -</TD><TD > -</TD></TR>
|
<TR ALIGN="center"><TD >USER-FEP</TD><TD > free energy perturbation</TD><TD > Agilio Padua (U Blaise Pascal Clermont-Ferrand)</TD><TD > <A HREF = "fix_adapt.html">fix adapt/fep</A></TD><TD > USER/fep</TD><TD > -</TD><TD > -</TD></TR>
|
||||||
<TR ALIGN="center"><TD >USER-INTEL</TD><TD > Vectorized CPU and Intel coprocessor styles</TD><TD > W. Michael Brown (Intel)</TD><TD > <A HREF = "Section_accelerate.html#acc_9">Section accelerate</A></TD><TD > examples/intel</TD><TD > -</TD><TD > -</TD></TR>
|
<TR ALIGN="center"><TD >USER-INTEL</TD><TD > Vectorized CPU and Intel(R) coprocessor styles</TD><TD > W. Michael Brown (Intel)</TD><TD > <A HREF = "Section_accelerate.html#acc_9">Section accelerate</A></TD><TD > examples/intel</TD><TD > -</TD><TD > -</TD></TR>
|
||||||
<TR ALIGN="center"><TD >USER-LB</TD><TD > Lattice Boltzmann fluid</TD><TD > Colin Denniston (U Western Ontario)</TD><TD > <A HREF = "fix_lb_fluid.html">fix lb/fluid</A></TD><TD > USER/lb</TD><TD > -</TD><TD > -</TD></TR>
|
<TR ALIGN="center"><TD >USER-LB</TD><TD > Lattice Boltzmann fluid</TD><TD > Colin Denniston (U Western Ontario)</TD><TD > <A HREF = "fix_lb_fluid.html">fix lb/fluid</A></TD><TD > USER/lb</TD><TD > -</TD><TD > -</TD></TR>
|
||||||
<TR ALIGN="center"><TD >USER-MISC</TD><TD > single-file contributions</TD><TD > USER-MISC/README</TD><TD > USER-MISC/README</TD><TD > -</TD><TD > -</TD><TD > -</TD></TR>
|
<TR ALIGN="center"><TD >USER-MISC</TD><TD > single-file contributions</TD><TD > USER-MISC/README</TD><TD > USER-MISC/README</TD><TD > -</TD><TD > -</TD><TD > -</TD></TR>
|
||||||
<TR ALIGN="center"><TD >USER-MOLFILE</TD><TD > <A HREF = "http://www.ks.uiuc.edu/Research/vmd">VMD</A> molfile plug-ins</TD><TD > Axel Kohlmeyer (Temple U)</TD><TD > <A HREF = "dump_molfile.html">dump molfile</A></TD><TD > -</TD><TD > -</TD><TD > VMD-MOLFILE</TD></TR>
|
<TR ALIGN="center"><TD >USER-MOLFILE</TD><TD > <A HREF = "http://www.ks.uiuc.edu/Research/vmd">VMD</A> molfile plug-ins</TD><TD > Axel Kohlmeyer (Temple U)</TD><TD > <A HREF = "dump_molfile.html">dump molfile</A></TD><TD > -</TD><TD > -</TD><TD > VMD-MOLFILE</TD></TR>
|
||||||
@ -390,6 +390,22 @@ Contact him directly if you have questions.
|
|||||||
</P>
|
</P>
|
||||||
<HR>
|
<HR>
|
||||||
|
|
||||||
|
<H4>USER-INTEL package
|
||||||
|
</H4>
|
||||||
|
<P>This package provides options for performing neighbor list and
|
||||||
|
non-bonded force calculations in single, mixed, or double precision
|
||||||
|
and also a capability for accelerating calculations with an
|
||||||
|
Intel(R) Xeon Phi(TM) coprocessor.
|
||||||
|
</P>
|
||||||
|
<P>See this section of the manual to get started:
|
||||||
|
</P>
|
||||||
|
<P><A HREF = "Section_accelerate.html#acc_9">Section_accelerate</A>
|
||||||
|
</P>
|
||||||
|
<P>The person who created this package is W. Michael Brown at Intel
|
||||||
|
(michael.w.brown at intel.com). Contact him directly if you have questions.
|
||||||
|
</P>
|
||||||
|
<HR>
|
||||||
|
|
||||||
<H4>USER-LB package
|
<H4>USER-LB package
|
||||||
</H4>
|
</H4>
|
||||||
<P>This package contains a LAMMPS implementation of a background
|
<P>This package contains a LAMMPS implementation of a background
|
||||||
|
|||||||
@ -117,7 +117,7 @@ USER-COLVARS, collective variables, Fiorin & Henin & Kohlmeyer (3), "fix colvars
|
|||||||
USER-CUDA, NVIDIA GPU styles, Christian Trott (U Tech Ilmenau), "Section accelerate"_Section_accelerate.html#acc_7, USER/cuda, -, lib/cuda
|
USER-CUDA, NVIDIA GPU styles, Christian Trott (U Tech Ilmenau), "Section accelerate"_Section_accelerate.html#acc_7, USER/cuda, -, lib/cuda
|
||||||
USER-EFF, electron force field, Andres Jaramillo-Botero (Caltech), "pair_style eff/cut"_pair_eff.html, USER/eff, "eff"_eff, -
|
USER-EFF, electron force field, Andres Jaramillo-Botero (Caltech), "pair_style eff/cut"_pair_eff.html, USER/eff, "eff"_eff, -
|
||||||
USER-FEP, free energy perturbation, Agilio Padua (U Blaise Pascal Clermont-Ferrand), "fix adapt/fep"_fix_adapt.html, USER/fep, -, -
|
USER-FEP, free energy perturbation, Agilio Padua (U Blaise Pascal Clermont-Ferrand), "fix adapt/fep"_fix_adapt.html, USER/fep, -, -
|
||||||
USER-INTEL, Vectorized CPU and Intel coprocessor styles, W. Michael Brown (Intel), "Section accelerate"_Section_accelerate.html#acc_9, examples/intel, -, -
|
USER-INTEL, Vectorized CPU and Intel(R) coprocessor styles, W. Michael Brown (Intel), "Section accelerate"_Section_accelerate.html#acc_9, examples/intel, -, -
|
||||||
USER-LB, Lattice Boltzmann fluid, Colin Denniston (U Western Ontario), "fix lb/fluid"_fix_lb_fluid.html, USER/lb, -, -
|
USER-LB, Lattice Boltzmann fluid, Colin Denniston (U Western Ontario), "fix lb/fluid"_fix_lb_fluid.html, USER/lb, -, -
|
||||||
USER-MISC, single-file contributions, USER-MISC/README, USER-MISC/README, -, -, -
|
USER-MISC, single-file contributions, USER-MISC/README, USER-MISC/README, -, -, -
|
||||||
USER-MOLFILE, "VMD"_VMD molfile plug-ins, Axel Kohlmeyer (Temple U), "dump molfile"_dump_molfile.html, -, -, VMD-MOLFILE
|
USER-MOLFILE, "VMD"_VMD molfile plug-ins, Axel Kohlmeyer (Temple U), "dump molfile"_dump_molfile.html, -, -, VMD-MOLFILE
|
||||||
@ -377,6 +377,22 @@ Contact him directly if you have questions.
|
|||||||
|
|
||||||
:line
|
:line
|
||||||
|
|
||||||
|
USER-INTEL package :h4
|
||||||
|
|
||||||
|
This package provides options for performing neighbor list and
|
||||||
|
non-bonded force calculations in single, mixed, or double precision
|
||||||
|
and also a capability for accelerating calculations with an
|
||||||
|
Intel(R) Xeon Phi(TM) coprocessor.
|
||||||
|
|
||||||
|
See this section of the manual to get started:
|
||||||
|
|
||||||
|
"Section_accelerate"_Section_accelerate.html#acc_9
|
||||||
|
|
||||||
|
The person who created this package is W. Michael Brown at Intel
|
||||||
|
(michael.w.brown at intel.com). Contact him directly if you have questions.
|
||||||
|
|
||||||
|
:line
|
||||||
|
|
||||||
USER-LB package :h4
|
USER-LB package :h4
|
||||||
|
|
||||||
This package contains a LAMMPS implementation of a background
|
This package contains a LAMMPS implementation of a background
|
||||||
|
|||||||
@ -1493,8 +1493,8 @@ default GPU settings, as if the command "package gpu force/neigh 0 0
|
|||||||
changed by using the <A HREF = "package.html">package gpu</A> command in your script
|
changed by using the <A HREF = "package.html">package gpu</A> command in your script
|
||||||
if desired.
|
if desired.
|
||||||
</P>
|
</P>
|
||||||
<P>For the Intel package, using this command-line switch also invokes the
|
<P>For the USER-INTEL package, using this command-line switch also invokes the
|
||||||
default Intel settings, as if the command "package intel * mixed
|
default USER-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. If the USER-OMP package is installed, the
|
your script if desired. If the USER-OMP package is installed, the
|
||||||
|
|||||||
@ -1487,8 +1487,8 @@ default GPU settings, as if the command "package gpu force/neigh 0 0
|
|||||||
changed by using the "package gpu"_package.html command in your script
|
changed by using the "package gpu"_package.html command in your script
|
||||||
if desired.
|
if desired.
|
||||||
|
|
||||||
For the Intel package, using this command-line switch also invokes the
|
For the USER-INTEL package, using this command-line switch also invokes the
|
||||||
default Intel settings, as if the command "package intel * mixed
|
default USER-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. If the USER-OMP package is installed, the
|
your script if desired. If the USER-OMP package is installed, the
|
||||||
|
|||||||
@ -249,7 +249,7 @@ terms and single precision for everything else), or <I>double</I> (intel
|
|||||||
styles use double precision for all calculations).
|
styles use double precision for all calculations).
|
||||||
</P>
|
</P>
|
||||||
<P>Additional keyword-value pairs are available that are used to
|
<P>Additional keyword-value pairs are available that are used to
|
||||||
determine how work is offloaded to an Intel coprocessor. If LAMMPS is
|
determine how work is offloaded to an Intel(R) coprocessor. If LAMMPS is
|
||||||
built without offload support, these values are ignored. The
|
built without offload support, these values are ignored. The
|
||||||
additional settings are as follows:
|
additional settings are as follows:
|
||||||
</P>
|
</P>
|
||||||
|
|||||||
@ -243,7 +243,7 @@ terms and single precision for everything else), or {double} (intel
|
|||||||
styles use double precision for all calculations).
|
styles use double precision for all calculations).
|
||||||
|
|
||||||
Additional keyword-value pairs are available that are used to
|
Additional keyword-value pairs are available that are used to
|
||||||
determine how work is offloaded to an Intel coprocessor. If LAMMPS is
|
determine how work is offloaded to an Intel(R) coprocessor. If LAMMPS is
|
||||||
built without offload support, these values are ignored. The
|
built without offload support, these values are ignored. The
|
||||||
additional settings are as follows:
|
additional settings are as follows:
|
||||||
|
|
||||||
|
|||||||
@ -51,7 +51,7 @@ run on one or more GPUs or multicore CPU/GPU nodes
|
|||||||
|
|
||||||
<LI>USER-INTEL = a collection of pair styles and neighbor routines
|
<LI>USER-INTEL = a collection of pair styles and neighbor routines
|
||||||
optimized to run in single, mixed, or double precision on CPUs and
|
optimized to run in single, mixed, or double precision on CPUs and
|
||||||
Intel coprocessors (Xeon Phi).
|
Intel(R) Xeon Phi(TM) coprocessors.
|
||||||
|
|
||||||
<LI>KOKKOS = a collection of atom, pair, and fix styles optimized to run
|
<LI>KOKKOS = a collection of atom, pair, and fix styles optimized to run
|
||||||
using the Kokkos library on various kinds of hardware, including GPUs
|
using the Kokkos library on various kinds of hardware, including GPUs
|
||||||
|
|||||||
@ -48,7 +48,7 @@ run on one or more GPUs or multicore CPU/GPU nodes :l
|
|||||||
|
|
||||||
USER-INTEL = a collection of pair styles and neighbor routines
|
USER-INTEL = a collection of pair styles and neighbor routines
|
||||||
optimized to run in single, mixed, or double precision on CPUs and
|
optimized to run in single, mixed, or double precision on CPUs and
|
||||||
Intel coprocessors (Xeon Phi). :l
|
Intel(R) Xeon Phi(TM) coprocessors. :l
|
||||||
|
|
||||||
KOKKOS = a collection of atom, pair, and fix styles optimized to run
|
KOKKOS = a collection of atom, pair, and fix styles optimized to run
|
||||||
using the Kokkos library on various kinds of hardware, including GPUs
|
using the Kokkos library on various kinds of hardware, including GPUs
|
||||||
|
|||||||
Reference in New Issue
Block a user