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22
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@ -39,7 +39,7 @@ on how to turn off/on the suffix associated with this switch within
your input script. your input script.
</P> </P>
<P>Styles with an "opt" suffix are part of the OPT package and typically <P>Styles with an "opt" suffix are part of the OPT package and typically
run 5% to 25% faster on modern cache-based CPUs. speed-up the pairwise portion of your simulation by 5-25%.
</P> </P>
<P>Styles with a "gpu" or "cuda" suffix are part of the GPU or USER-CUDA <P>Styles with a "gpu" or "cuda" suffix are part of the GPU or USER-CUDA
packages, and can be run on NVIDIA GPUs associated with your CPUs. packages, and can be run on NVIDIA GPUs associated with your CPUs.
@ -71,20 +71,27 @@ packages, since they are both designed to use NVIDIA GPU hardware.
<H4><A NAME = "10_1"></A>10.1 OPT package <H4><A NAME = "10_1"></A>10.1 OPT package
</H4> </H4>
<P>The OPT package was developed by James Fischer (High Performance
Technologies), David Richie and Vincent Natoli (Stone Ridge
Technologies).
</P>
<HR> <HR>
<H4><A NAME = "10_2"></A>10.2 GPU package <H4><A NAME = "10_2"></A>10.2 GPU package
</H4> </H4>
<P>The GPU package was developed by Mike Brown at ORNL.
</P>
<P>A few LAMMPS <A HREF = "pair_style.html">pair styles</A> can be run on graphical <P>A few LAMMPS <A HREF = "pair_style.html">pair styles</A> can be run on graphical
processing units (GPUs). We plan to add more over time. Currently, processing units (GPUs). We plan to add more over time. Currently,
they only support NVIDIA GPU cards. To use them you need to install they only support NVIDIA GPU cards. To use them you need to install
certain NVIDIA CUDA software on your system: certain NVIDIA CUDA software on your system:
</P> </P>
<UL><LI>Check if you have an NVIDIA card: cat /proc/driver/nvidia/cards/0 <UL><LI>Check if you have an NVIDIA card: cat /proc/driver/nvidia/cards/0 Go
<LI>Go to http://www.nvidia.com/object/cuda_get.html <LI>to http://www.nvidia.com/object/cuda_get.html Install a driver and
<LI>Install a driver and toolkit appropriate for your system (SDK is not necessary) <LI>toolkit appropriate for your system (SDK is not necessary) Follow the
<LI>Follow the instructions in README in lammps/lib/gpu to build the library <LI>instructions in README in lammps/lib/gpu to build the library Run
<LI>Run lammps/lib/gpu/nvc_get_devices to list supported devices and properties <LI>lammps/lib/gpu/nvc_get_devices to list supported devices and
<LI>properties
</UL> </UL>
<H4>GPU configuration <H4>GPU configuration
</H4> </H4>
@ -208,6 +215,9 @@ latter requires that your GPU card supports double precision.
<H4><A NAME = "10_3"></A>10.3 USER-CUDA package <H4><A NAME = "10_3"></A>10.3 USER-CUDA package
</H4> </H4>
<P>The USER-CUDA package was developed by Christian Trott at U Technology
Ilmenau in Germany.
</P>
<HR> <HR>
<H4><A NAME = "10_4"></A>10.4 Comparison of GPU and USER-CUDA packages <H4><A NAME = "10_4"></A>10.4 Comparison of GPU and USER-CUDA packages

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@ -36,7 +36,7 @@ on how to turn off/on the suffix associated with this switch within
your input script. your input script.
Styles with an "opt" suffix are part of the OPT package and typically Styles with an "opt" suffix are part of the OPT package and typically
run 5% to 25% faster on modern cache-based CPUs. speed-up the pairwise portion of your simulation by 5-25%.
Styles with a "gpu" or "cuda" suffix are part of the GPU or USER-CUDA Styles with a "gpu" or "cuda" suffix are part of the GPU or USER-CUDA
packages, and can be run on NVIDIA GPUs associated with your CPUs. packages, and can be run on NVIDIA GPUs associated with your CPUs.
@ -68,20 +68,27 @@ packages, since they are both designed to use NVIDIA GPU hardware.
10.1 OPT package :h4,link(10_1) 10.1 OPT package :h4,link(10_1)
The OPT package was developed by James Fischer (High Performance
Technologies), David Richie and Vincent Natoli (Stone Ridge
Technologies).
:line :line
10.2 GPU package :h4,link(10_2) 10.2 GPU package :h4,link(10_2)
The GPU package was developed by Mike Brown at ORNL.
A few LAMMPS "pair styles"_pair_style.html can be run on graphical A few LAMMPS "pair styles"_pair_style.html can be run on graphical
processing units (GPUs). We plan to add more over time. Currently, processing units (GPUs). We plan to add more over time. Currently,
they only support NVIDIA GPU cards. To use them you need to install they only support NVIDIA GPU cards. To use them you need to install
certain NVIDIA CUDA software on your system: certain NVIDIA CUDA software on your system:
Check if you have an NVIDIA card: cat /proc/driver/nvidia/cards/0 Check if you have an NVIDIA card: cat /proc/driver/nvidia/cards/0 Go
Go to http://www.nvidia.com/object/cuda_get.html to http://www.nvidia.com/object/cuda_get.html Install a driver and
Install a driver and toolkit appropriate for your system (SDK is not necessary) toolkit appropriate for your system (SDK is not necessary) Follow the
Follow the instructions in README in lammps/lib/gpu to build the library instructions in README in lammps/lib/gpu to build the library Run
Run lammps/lib/gpu/nvc_get_devices to list supported devices and properties :ul lammps/lib/gpu/nvc_get_devices to list supported devices and
properties :ul
GPU configuration :h4 GPU configuration :h4
@ -205,6 +212,9 @@ latter requires that your GPU card supports double precision.
10.3 USER-CUDA package :h4,link(10_3) 10.3 USER-CUDA package :h4,link(10_3)
The USER-CUDA package was developed by Christian Trott at U Technology
Ilmenau in Germany.
:line :line
10.4 Comparison of GPU and USER-CUDA packages :h4,link(10_4) 10.4 Comparison of GPU and USER-CUDA packages :h4,link(10_4)

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doc/Section_commands.html
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@ -426,9 +426,8 @@ potentials. Click on the style itself for a full description:
<A HREF = "Section_start.html#2_3">LAMMPS is built with the appropriate package</A>. <A HREF = "Section_start.html#2_3">LAMMPS is built with the appropriate package</A>.
</P> </P>
<DIV ALIGN=center><TABLE BORDER=1 > <DIV ALIGN=center><TABLE BORDER=1 >
<TR ALIGN="center"><TD ><A HREF = "pair_buck_coul.html">buck/coul</A></TD><TD ><A HREF = "pair_cmm.html">cg/cmm</A></TD><TD ><A HREF = "pair_cmm.html">cg/cmm/gpu</A></TD><TD ><A HREF = "pair_cmm.html">cg/cmm/coul/cut</A></TD></TR> <TR ALIGN="center"><TD ><A HREF = "pair_buck_coul.html">buck/coul</A></TD><TD ><A HREF = "pair_cmm.html">cg/cmm</A></TD><TD ><A HREF = "pair_cmm.html">cg/cmm/coul/cut</A></TD><TD ><A HREF = "pair_cmm.html">cg/cmm/coul/long</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_cmm.html">cg/cmm/coul/long</A></TD><TD ><A HREF = "pair_cmm.html">cg/cmm/coul/long/gpu</A></TD><TD ><A HREF = "pair_eam.html">eam/cd</A></TD><TD ><A HREF = "pair_eff.html">eff/cut</A></TD></TR> <TR ALIGN="center"><TD ><A HREF = "pair_eam.html">eam/cd</A></TD><TD ><A HREF = "pair_eff.html">eff/cut</A></TD><TD ><A HREF = "pair_lj_coul.html">lj/coul</A></TD><TD ><A HREF = "pair_reax_c.html">reax/c</A>
<TR ALIGN="center"><TD ><A HREF = "pair_lj_coul.html">lj/coul</A></TD><TD ><A HREF = "pair_reax_c.html">reax/c</A>
</TD></TR></TABLE></DIV> </TD></TR></TABLE></DIV>
<P>These are accelerated pair styles, which can be used if LAMMPS is <P>These are accelerated pair styles, which can be used if LAMMPS is
@ -436,10 +435,10 @@ built with the <A HREF = "Section_accelerate.html">appropriate accelerated
package</A>. package</A>.
</P> </P>
<DIV ALIGN=center><TABLE BORDER=1 > <DIV ALIGN=center><TABLE BORDER=1 >
<TR ALIGN="center"><TD ><A HREF = "pair_gayberne.html">gayberne/gpu</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long/gpu</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/cut/gpu</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/long/gpu</A></TD></TR> <TR ALIGN="center"><TD ><A HREF = "pair_gayberne.html">gayberne/gpu</A></TD><TD ><A HREF = "pair_cmm.html">cg/cmm/gpu</A></TD><TD ><A HREF = "pair_cmm.html">cg/cmm/coul/long/gpu</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long/gpu</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/gpu</A></TD><TD ><A HREF = "pair_lj_expand.html">lj/expand/gpu</A></TD><TD ><A HREF = "pair_lj96_cut.html">lj96/cut/gpu</A></TD><TD ><A HREF = "pair_morse.html">morse/gpu</A></TD></TR> <TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/coul/cut/gpu</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/long/gpu</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/gpu</A></TD><TD ><A HREF = "pair_lj_expand.html">lj/expand/gpu</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_eam.html">eam/opt</A></TD><TD ><A HREF = "pair_eam.html">eam/alloy/opt</A></TD><TD ><A HREF = "pair_eam.html">eam/fs/opt</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long/opt</A></TD></TR> <TR ALIGN="center"><TD ><A HREF = "pair_lj96_cut.html">lj96/cut/gpu</A></TD><TD ><A HREF = "pair_morse.html">morse/gpu</A></TD><TD ><A HREF = "pair_eam.html">eam/opt</A></TD><TD ><A HREF = "pair_eam.html">eam/alloy/opt</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/opt</A></TD><TD ><A HREF = "pair_morse.html">morse/opt</A> <TR ALIGN="center"><TD ><A HREF = "pair_eam.html">eam/fs/opt</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long/opt</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/opt</A></TD><TD ><A HREF = "pair_morse.html">morse/opt</A>
</TD></TR></TABLE></DIV> </TD></TR></TABLE></DIV>
<HR> <HR>
@ -525,7 +524,7 @@ built with the <A HREF = "Section_accelerate.html">appropriate accelerated
package</A>. package</A>.
</P> </P>
<DIV ALIGN=center><TABLE BORDER=1 > <DIV ALIGN=center><TABLE BORDER=1 >
<TR ALIGN="center"><TD WIDTH="100"><A HREF = "kspace_style.html">pppm/cuda</A><A HREF = "kspace_style.html">pppm/gpu</A> <TR ALIGN="center"><TD WIDTH="100"><A HREF = "kspace_style.html">pppm/cuda</A></TD><TD WIDTH="100"><A HREF = "kspace_style.html">pppm/gpu</A>
</TD></TR></TABLE></DIV> </TD></TR></TABLE></DIV>
</HTML> </HTML>

7
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@ -639,10 +639,8 @@ These are pair styles contributed by users, which can be used if
"buck/coul"_pair_buck_coul.html, "buck/coul"_pair_buck_coul.html,
"cg/cmm"_pair_cmm.html, "cg/cmm"_pair_cmm.html,
"cg/cmm/gpu"_pair_cmm.html,
"cg/cmm/coul/cut"_pair_cmm.html, "cg/cmm/coul/cut"_pair_cmm.html,
"cg/cmm/coul/long"_pair_cmm.html, "cg/cmm/coul/long"_pair_cmm.html,
"cg/cmm/coul/long/gpu"_pair_cmm.html,
"eam/cd"_pair_eam.html, "eam/cd"_pair_eam.html,
"eff/cut"_pair_eff.html, "eff/cut"_pair_eff.html,
"lj/coul"_pair_lj_coul.html, "lj/coul"_pair_lj_coul.html,
@ -653,6 +651,8 @@ built with the "appropriate accelerated
package"_Section_accelerate.html. package"_Section_accelerate.html.
"gayberne/gpu"_pair_gayberne.html, "gayberne/gpu"_pair_gayberne.html,
"cg/cmm/gpu"_pair_cmm.html,
"cg/cmm/coul/long/gpu"_pair_cmm.html,
"lj/charmm/coul/long/gpu"_pair_charmm.html, "lj/charmm/coul/long/gpu"_pair_charmm.html,
"lj/cut/coul/cut/gpu"_pair_lj.html, "lj/cut/coul/cut/gpu"_pair_lj.html,
"lj/cut/coul/long/gpu"_pair_lj.html, "lj/cut/coul/long/gpu"_pair_lj.html,
@ -762,6 +762,5 @@ These are accelerated Kspace solvers, which can be used if LAMMPS is
built with the "appropriate accelerated built with the "appropriate accelerated
package"_Section_accelerate.html. package"_Section_accelerate.html.
"pppm/cuda"_kspace_style.html "pppm/cuda"_kspace_style.html,
"pppm/gpu"_kspace_style.html :tb(c=4,ea=c,w=100) "pppm/gpu"_kspace_style.html :tb(c=4,ea=c,w=100)

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@ -513,9 +513,9 @@ the various options.
<A NAME = "2_3_3"></A><B><I>Packages that require extra LAMMPS libraries:</I></B> <A NAME = "2_3_3"></A><B><I>Packages that require extra LAMMPS libraries:</I></B>
<P>A few packages (standard or user) require that additional libraries be <P>A few standard or user packages require that additional libraries be
compiled first, which LAMMPS will link to when it builds. The source compiled first, which LAMMPS will link to when it builds. The source
code for these libraries are included in the LAMMPS distribution under code for these libraries is included in the LAMMPS distribution under
the "lib" directory. Look at the README files in the lib directories the "lib" directory. Look at the README files in the lib directories
(e.g. lib/reax/README) for instructions on how to build each library. (e.g. lib/reax/README) for instructions on how to build each library.
</P> </P>
@ -528,56 +528,60 @@ link with the library file.
</P> </P>
<P>The "atc" library in lib/atc is used by the user-atc package. It <P>The "atc" library in lib/atc is used by the user-atc package. It
provides continuum field estimation and molecular dynamics-finite provides continuum field estimation and molecular dynamics-finite
element coupling methods. element coupling methods. It was written by Reese Jones, Jeremy
Templeton and Jonathan Zimmerman at Sandia.
</P> </P>
<P>The "cuda" library in lib/cuda is used by the user-cuda package. It <P>The "cuda" library in lib/cuda is used by the user-cuda package. It
contains code to enable portions of LAMMPS to run on NVIDIA GPUs was written by Christian Trott at U of Technology Ilmenau in Germany.
It contains code to enable portions of LAMMPS to run on NVIDIA GPUs
associated with your CPUs. Currently, only NVIDIA GPUs are supported. associated with your CPUs. Currently, only NVIDIA GPUs are supported.
Building this library requires NVIDIA Cuda tools to be installed on Building this library requires NVIDIA Cuda tools to be installed on
your system. See <A HREF = "Section_accelerate.html#10_3">this section</A> of the your system. See <A HREF = "Section_accelerate.html#10_3">this section</A> of the
manual for more information about using this package effectively and manual for more information about using this package effectively and
how it differs from the gpu package. how it differs from the gpu package.
</P> </P>
<P>The "gpu" library in lib/gpu is used by the gpu package. It contains <P>The "gpu" library in lib/gpu is used by the gpu package. It was
code to enable portions of LAMMPS to run on GPUs associated with your written by Mike Brown at ORNL. It contains code to enable portions of
CPUs. Currently, only NVIDIA GPUs are supported, but eventually this LAMMPS to run on GPUs associated with your CPUs. Currently, only
may be extended to OpenCL. Building this library requires NVIDIA Cuda NVIDIA GPUs are supported, but eventually this may be extended to
tools to be installed on your system. See <A HREF = "Section_accelerate.html#10_2">this OpenCL. Building this library requires NVIDIA Cuda tools to be
installed on your system. See <A HREF = "Section_accelerate.html#10_2">this
section</A> of the manual for more section</A> of the manual for more
information about using this package effectively and how it differs information about using this package effectively and how it differs
from the user-cuda package. from the user-cuda package.
</P> </P>
<P>The "meam" library in lib/meam is used by the meam package. <P>The "meam" library in lib/meam is used by the meam package. It was
computes the modified embedded atom method potential, which is a written by Greg Wagner at Sandia. It computes the modified embedded
generalization of EAM potentials that can be used to model a wider atom method potential, which is a generalization of EAM potentials
variety of materials. This MEAM implementation was written by Greg that can be used to model a wider variety of materials. This MEAM
Wagner at Sandia. It requires a F90 compiler to build. The C++ to implementation was written by Greg Wagner at Sandia. It requires a
FORTRAN function calls in pair_meam.cpp assumes that FORTRAN object F90 compiler to build. The C++ to FORTRAN function calls in
names are converted to C object names by appending an underscore pair_meam.cpp assumes that FORTRAN object names are converted to C
character. This is generally the case, but on machines that do not object names by appending an underscore character. This is generally
conform to this convention, you will need to modify either the C++ the case, but on machines that do not conform to this convention, you
code or your compiler settings. will need to modify either the C++ code or your compiler settings.
</P> </P>
<P>The "poems" library in lib/poems is used by the poems package. <P>The "poems" library in lib/poems is used by the poems package. It was
computes the constrained rigid-body motion of articulated (jointed) written by Rudra Mukherjee at JPL. It computes the constrained
multibody systems. POEMS was written and is distributed by Prof Kurt rigid-body motion of articulated (jointed) multibody systems. POEMS
Anderson's group at Rensselaer Polytechnic Institute (RPI). is distributed by Prof Kurt Anderson's group at Rensselaer Polytechnic
Institute (RPI).
</P> </P>
<P>The "reax" library in lib/reax is used by the reax package. It <P>The "reax" library in lib/reax is used by the reax package. It was
computes the Reactive Force Field (ReaxFF) potential, developed by written by Aidan Thompson at Sandia. It computes the Reactive Force
Adri van Duin in Bill Goddard's group at CalTech. This implementation Field (ReaxFF) potential, developed by Adri van Duin in Bill Goddard's
in LAMMPS uses many of Adri's files and was developed by Aidan group at CalTech. This implementation in LAMMPS uses many of Adri's
Thompson at Sandia and Hansohl Cho at MIT. It requires a F77 or F90 files and was developed by Aidan Thompson at Sandia and Hansohl Cho at
compiler to build. The C++ to FORTRAN function calls in pair_reax.cpp MIT. It requires a F77 or F90 compiler to build. The C++ to FORTRAN
assume that FORTRAN object names are converted to C object names by function calls in pair_reax.cpp assume that FORTRAN object names are
appending an underscore character. This is generally the case, but on converted to C object names by appending an underscore character. This
machines that do not conform to this convention, you will need to is generally the case, but on machines that do not conform to this
modify either the C++ code or your compiler settings. The name convention, you will need to modify either the C++ code or your
conversion is handled by the preprocessor macro called FORTRAN in compiler settings. The name conversion is handled by the preprocessor
pair_reax_fortran.h. Different definitions of this macro can be macro called FORTRAN in pair_reax_fortran.h. Different definitions of
obtained by adding a machine-specific macro definition to the CCFLAGS this macro can be obtained by adding a machine-specific macro
variable in your Makefile e.g. -D_IBM. See pair_reax_fortran.h for definition to the CCFLAGS variable in your Makefile e.g. -D_IBM. See
more info. pair_reax_fortran.h for more info.
</P> </P>
<P>As described in the README file in each lib directory, each library is <P>As described in the README file in each lib directory, each library is
typically built by typing something like typically built by typing something like

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@ -506,9 +506,9 @@ the various options.
[{Packages that require extra LAMMPS libraries:}] :link(2_3_3) [{Packages that require extra LAMMPS libraries:}] :link(2_3_3)
A few packages (standard or user) require that additional libraries be A few standard or user packages require that additional libraries be
compiled first, which LAMMPS will link to when it builds. The source compiled first, which LAMMPS will link to when it builds. The source
code for these libraries are included in the LAMMPS distribution under code for these libraries is included in the LAMMPS distribution under
the "lib" directory. Look at the README files in the lib directories the "lib" directory. Look at the README files in the lib directories
(e.g. lib/reax/README) for instructions on how to build each library. (e.g. lib/reax/README) for instructions on how to build each library.
@ -521,56 +521,60 @@ Here is a bit of information about each library:
The "atc" library in lib/atc is used by the user-atc package. It The "atc" library in lib/atc is used by the user-atc package. It
provides continuum field estimation and molecular dynamics-finite provides continuum field estimation and molecular dynamics-finite
element coupling methods. element coupling methods. It was written by Reese Jones, Jeremy
Templeton and Jonathan Zimmerman at Sandia.
The "cuda" library in lib/cuda is used by the user-cuda package. It The "cuda" library in lib/cuda is used by the user-cuda package. It
contains code to enable portions of LAMMPS to run on NVIDIA GPUs was written by Christian Trott at U of Technology Ilmenau in Germany.
It contains code to enable portions of LAMMPS to run on NVIDIA GPUs
associated with your CPUs. Currently, only NVIDIA GPUs are supported. associated with your CPUs. Currently, only NVIDIA GPUs are supported.
Building this library requires NVIDIA Cuda tools to be installed on Building this library requires NVIDIA Cuda tools to be installed on
your system. See "this section"_Section_accelerate.html#10_3 of the your system. See "this section"_Section_accelerate.html#10_3 of the
manual for more information about using this package effectively and manual for more information about using this package effectively and
how it differs from the gpu package. how it differs from the gpu package.
The "gpu" library in lib/gpu is used by the gpu package. It contains The "gpu" library in lib/gpu is used by the gpu package. It was
code to enable portions of LAMMPS to run on GPUs associated with your written by Mike Brown at ORNL. It contains code to enable portions of
CPUs. Currently, only NVIDIA GPUs are supported, but eventually this LAMMPS to run on GPUs associated with your CPUs. Currently, only
may be extended to OpenCL. Building this library requires NVIDIA Cuda NVIDIA GPUs are supported, but eventually this may be extended to
tools to be installed on your system. See "this OpenCL. Building this library requires NVIDIA Cuda tools to be
installed on your system. See "this
section"_Section_accelerate.html#10_2 of the manual for more section"_Section_accelerate.html#10_2 of the manual for more
information about using this package effectively and how it differs information about using this package effectively and how it differs
from the user-cuda package. from the user-cuda package.
The "meam" library in lib/meam is used by the meam package. The "meam" library in lib/meam is used by the meam package. It was
computes the modified embedded atom method potential, which is a written by Greg Wagner at Sandia. It computes the modified embedded
generalization of EAM potentials that can be used to model a wider atom method potential, which is a generalization of EAM potentials
variety of materials. This MEAM implementation was written by Greg that can be used to model a wider variety of materials. This MEAM
Wagner at Sandia. It requires a F90 compiler to build. The C++ to implementation was written by Greg Wagner at Sandia. It requires a
FORTRAN function calls in pair_meam.cpp assumes that FORTRAN object F90 compiler to build. The C++ to FORTRAN function calls in
names are converted to C object names by appending an underscore pair_meam.cpp assumes that FORTRAN object names are converted to C
character. This is generally the case, but on machines that do not object names by appending an underscore character. This is generally
conform to this convention, you will need to modify either the C++ the case, but on machines that do not conform to this convention, you
code or your compiler settings. will need to modify either the C++ code or your compiler settings.
The "poems" library in lib/poems is used by the poems package. The "poems" library in lib/poems is used by the poems package. It was
computes the constrained rigid-body motion of articulated (jointed) written by Rudra Mukherjee at JPL. It computes the constrained
multibody systems. POEMS was written and is distributed by Prof Kurt rigid-body motion of articulated (jointed) multibody systems. POEMS
Anderson's group at Rensselaer Polytechnic Institute (RPI). is distributed by Prof Kurt Anderson's group at Rensselaer Polytechnic
Institute (RPI).
The "reax" library in lib/reax is used by the reax package. It The "reax" library in lib/reax is used by the reax package. It was
computes the Reactive Force Field (ReaxFF) potential, developed by written by Aidan Thompson at Sandia. It computes the Reactive Force
Adri van Duin in Bill Goddard's group at CalTech. This implementation Field (ReaxFF) potential, developed by Adri van Duin in Bill Goddard's
in LAMMPS uses many of Adri's files and was developed by Aidan group at CalTech. This implementation in LAMMPS uses many of Adri's
Thompson at Sandia and Hansohl Cho at MIT. It requires a F77 or F90 files and was developed by Aidan Thompson at Sandia and Hansohl Cho at
compiler to build. The C++ to FORTRAN function calls in pair_reax.cpp MIT. It requires a F77 or F90 compiler to build. The C++ to FORTRAN
assume that FORTRAN object names are converted to C object names by function calls in pair_reax.cpp assume that FORTRAN object names are
appending an underscore character. This is generally the case, but on converted to C object names by appending an underscore character. This
machines that do not conform to this convention, you will need to is generally the case, but on machines that do not conform to this
modify either the C++ code or your compiler settings. The name convention, you will need to modify either the C++ code or your
conversion is handled by the preprocessor macro called FORTRAN in compiler settings. The name conversion is handled by the preprocessor
pair_reax_fortran.h. Different definitions of this macro can be macro called FORTRAN in pair_reax_fortran.h. Different definitions of
obtained by adding a machine-specific macro definition to the CCFLAGS this macro can be obtained by adding a machine-specific macro
variable in your Makefile e.g. -D_IBM. See pair_reax_fortran.h for definition to the CCFLAGS variable in your Makefile e.g. -D_IBM. See
more info. pair_reax_fortran.h for more info.
As described in the README file in each lib directory, each library is As described in the README file in each lib directory, each library is
typically built by typing something like typically built by typing something like

13
doc/fix_gpu.html
View File

@ -74,13 +74,12 @@ calculations can be performed on the CPU while the GPU is performing
force calculations for the GPU-enabled pair style. force calculations for the GPU-enabled pair style.
</P> </P>
<P>In order to use GPU acceleration, a GPU enabled style must be selected <P>In order to use GPU acceleration, a GPU enabled style must be selected
in the input script in addition to this fix. Currently, this is in the input script in addition to this fix. Currently, this is
limited to a few <A HREF = "pair_style.html">pair styles</A> and the PPPM <A HREF = "kspace_style.html">kspace limited to a few <A HREF = "pair_style.html">pair styles</A> and the PPPM <A HREF = "kspace_style.html">kspace
style</A>. style</A>.
</P> </P>
<P>More details about these settings and various possible hardware <P>See <A HREF = "doc/Section_accerate.html">this section</A> of the manual for more
configuration are in <A HREF = "Section_start.html#2_8">this section</A> of the details about using the GPU package.
manual.
</P> </P>
<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B> <P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
</P> </P>
@ -97,9 +96,9 @@ the <A HREF = "run.html">run</A> command.
</P> </P>
<P><B>Restrictions:</B> <P><B>Restrictions:</B>
</P> </P>
<P>The fix must be the first fix specified for a given run. The force/neigh <P>The fix must be the first fix specified for a given run. The
<I>mode</I> should not be used with a triclinic box or <A HREF = "pair_hybrid.html">hybrid</A> force/neigh <I>mode</I> should not be used with a triclinic box or
pair styles. <A HREF = "pair_hybrid.html">hybrid</A> pair styles.
</P> </P>
<P>The <I>split</I> setting must be positive when using <P>The <I>split</I> setting must be positive when using
<A HREF = "pair_hybrid.html">hybrid</A> pair styles. <A HREF = "pair_hybrid.html">hybrid</A> pair styles.

13
doc/fix_gpu.txt
View File

@ -65,13 +65,12 @@ calculations can be performed on the CPU while the GPU is performing
force calculations for the GPU-enabled pair style. force calculations for the GPU-enabled pair style.
In order to use GPU acceleration, a GPU enabled style must be selected In order to use GPU acceleration, a GPU enabled style must be selected
in the input script in addition to this fix. Currently, this is in the input script in addition to this fix. Currently, this is
limited to a few "pair styles"_pair_style.html and the PPPM "kspace limited to a few "pair styles"_pair_style.html and the PPPM "kspace
style"_kspace_style.html. style"_kspace_style.html.
More details about these settings and various possible hardware See "this section"_doc/Section_accerate.html of the manual for more
configuration are in "this section"_Section_start.html#2_8 of the details about using the GPU package.
manual.
[Restart, fix_modify, output, run start/stop, minimize info:] [Restart, fix_modify, output, run start/stop, minimize info:]
@ -88,9 +87,9 @@ the "run"_run.html command.
[Restrictions:] [Restrictions:]
The fix must be the first fix specified for a given run. The force/neigh The fix must be the first fix specified for a given run. The
{mode} should not be used with a triclinic box or "hybrid"_pair_hybrid.html force/neigh {mode} should not be used with a triclinic box or
pair styles. "hybrid"_pair_hybrid.html pair styles.
The {split} setting must be positive when using The {split} setting must be positive when using
"hybrid"_pair_hybrid.html pair styles. "hybrid"_pair_hybrid.html pair styles.

25
doc/kspace_style.html
View File

@ -77,7 +77,7 @@ long-range potentials.
(triclinic symmetry) simulation boxes. (triclinic symmetry) simulation boxes.
</P> </P>
<P>The <I>pppm/gpu/single</I> and <I>pppm/gpu/double</I> styles are GPU-enabled <P>The <I>pppm/gpu/single</I> and <I>pppm/gpu/double</I> styles are GPU-enabled
version of <I>pppm</I>. See more details below. version of <I>pppm</I>. See more details below.
</P> </P>
<HR> <HR>
@ -99,24 +99,23 @@ options of the K-space solvers that can be set.
</P> </P>
<HR> <HR>
<P>The <I>pppm/gpu/single</I> style performs single precision <P>The <I>pppm/gpu/single</I> style performs single precision charge
charge assignment and force interpolation calculations on the GPU. assignment and force interpolation calculations on the GPU. The
The <I>pppm/gpu/double</I> style performs the mesh calculations on the GPU <I>pppm/gpu/double</I> style performs the mesh calculations on the GPU in
in double precision. FFT solves are calculated on the CPU in both double precision. In both cases, FFT solves are calculated on the CPU.
cases. If either <I>pppm/gpu/single</I> or <I>pppm/gpu/double</I> are used with If either <I>pppm/gpu/single</I> or <I>pppm/gpu/double</I> are used with a
a GPU-enabled pair style, part of the PPPM calculation can be performed GPU-enabled pair style, part of the PPPM calculation can be performed
concurrently on the GPU while other calculations for non-bonded and concurrently on the GPU while other calculations for non-bonded and
bonded force calculation are performed on the CPU. bonded force calculation are performed on the CPU.
</P> </P>
<P>More details about GPU settings and various possible hardware <P>See <A HREF = "doc/Section_accerate.html">this section</A> of the manual for more
configurations are in <A HREF = "Section_start.html#2_8">this section</A> of the details.
manual.
</P> </P>
<P>Additional requirements in your input script to run with GPU-enabled <P>Additional requirements in your input script to run with GPU-enabled
PPPM styles are as follows: PPPM styles are as follows:
</P> </P>
<P><A HREF = "fix_gpu.html">fix gpu</A> must be used. The fix controls <P>The <A HREF = "fix_gpu.html">fix gpu</A> command must be used. The fix controls the
the essential GPU selection and initialization steps. GPU selection and initialization steps.
</P> </P>
<P><B>Restrictions:</B> <P><B>Restrictions:</B>
</P> </P>

25
doc/kspace_style.txt
View File

@ -72,7 +72,7 @@ Currently, only the {ewald/n} style can be used with non-orthogonal
(triclinic symmetry) simulation boxes. (triclinic symmetry) simulation boxes.
The {pppm/gpu/single} and {pppm/gpu/double} styles are GPU-enabled The {pppm/gpu/single} and {pppm/gpu/double} styles are GPU-enabled
version of {pppm}. See more details below. version of {pppm}. See more details below.
:line :line
@ -94,24 +94,23 @@ options of the K-space solvers that can be set.
:line :line
The {pppm/gpu/single} style performs single precision The {pppm/gpu/single} style performs single precision charge
charge assignment and force interpolation calculations on the GPU. assignment and force interpolation calculations on the GPU. The
The {pppm/gpu/double} style performs the mesh calculations on the GPU {pppm/gpu/double} style performs the mesh calculations on the GPU in
in double precision. FFT solves are calculated on the CPU in both double precision. In both cases, FFT solves are calculated on the CPU.
cases. If either {pppm/gpu/single} or {pppm/gpu/double} are used with If either {pppm/gpu/single} or {pppm/gpu/double} are used with a
a GPU-enabled pair style, part of the PPPM calculation can be performed GPU-enabled pair style, part of the PPPM calculation can be performed
concurrently on the GPU while other calculations for non-bonded and concurrently on the GPU while other calculations for non-bonded and
bonded force calculation are performed on the CPU. bonded force calculation are performed on the CPU.
More details about GPU settings and various possible hardware See "this section"_doc/Section_accerate.html of the manual for more
configurations are in "this section"_Section_start.html#2_8 of the details.
manual.
Additional requirements in your input script to run with GPU-enabled Additional requirements in your input script to run with GPU-enabled
PPPM styles are as follows: PPPM styles are as follows:
"fix gpu"_fix_gpu.html must be used. The fix controls The "fix gpu"_fix_gpu.html command must be used. The fix controls the
the essential GPU selection and initialization steps. GPU selection and initialization steps.
[Restrictions:] [Restrictions:]

33
doc/pair_charmm.html
View File

@ -52,6 +52,7 @@ pair_coeff * * 100.0 2.0
pair_coeff 1 1 100.0 2.0 150.0 3.5 pair_coeff 1 1 100.0 2.0 150.0 3.5
</PRE> </PRE>
<PRE>pair_style lj/charmm/coul/long 8.0 10.0 <PRE>pair_style lj/charmm/coul/long 8.0 10.0
pair_style lj/charmm/coul/long/gpu 8.0 10.0
pair_style lj/charmm/coul/long/opt 8.0 10.0 pair_style lj/charmm/coul/long/opt 8.0 10.0
pair_style lj/charmm/coul/long 8.0 10.0 9.0 pair_style lj/charmm/coul/long 8.0 10.0 9.0
pair_coeff * * 100.0 2.0 pair_coeff * * 100.0 2.0
@ -91,13 +92,11 @@ applied to the Coulombic term, as in the discussion for pair style
command, then the outer LJ cutoff is used as the single Coulombic command, then the outer LJ cutoff is used as the single Coulombic
cutoff. cutoff.
</P> </P>
<P>Style <I>lj/charmm/coul/long/gpu</I> is a GPU-enabled version of style <I>lj/charmm/coul/long</I>. <P>Style <I>lj/charmm/coul/long/gpu</I> is a GPU-enabled version of style
See more details below. <I>lj/charmm/coul/long</I>. See more details below.
</P> </P>
<P>Style <I>lj/charmm/coul/long/opt</I> is an optimized version of style <P>Style <I>lj/charmm/coul/long/opt</I> is an optimized version of style
<I>lj/charmm/coul/long</I> that should give identical answers. Depending <I>lj/charmm/coul/long</I>. See more details below.
on system size and the processor you are running on, it may be 5-25%
faster (for the pairwise portion of the run time).
</P> </P>
<P>The following coefficients must be defined for each pair of atoms <P>The following coefficients must be defined for each pair of atoms
types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
@ -123,23 +122,23 @@ the pair_style command.
</P> </P>
<HR> <HR>
<P>The <I>lj/charmm/coul/long/gpu</I> style is identical to the <I>lj/charmm/coul/long</I> <P>The <I>lj/charmm/coul/long/opt</I> style is identical to the
style, except that each processor off-loads its pairwise calculations to <I>lj/charmm/coul/long</I> style, except that it is written in an optimized
a GPU chip. Depending on the hardware available on your system this can fashion for faster CPU execution. See <A HREF = "doc/Section_accerate.html">this
provide a significant speed-up. See the <A HREF = "Section_start.html#2_8">Running on section</A> of the manual for more details.
GPUs</A> section of the manual for more details
about hardware and software requirements for using GPUs.
</P> </P>
<P>More details about these settings and various possible hardware <P>The <I>lj/charmm/coul/long/gpu</I> style is identical to the
configuration are in <A HREF = "Section_start.html#2_8">this section</A> of the <I>lj/charmm/coul/long</I> style, except that each processor off-loads its
manual. pairwise calculations to a GPU. Depending on the hardware available
on your system this can provide a significant speed-up. See <A HREF = "doc/Section_accerate.html">this
section</A> of the manual for more details.
</P> </P>
<P>Additional requirements in your input script to run with style <P>Additional requirements in your input script to run with style
<I>lj/charmm/coul/long/gpu</I> are as follows: <I>lj/charmm/coul/long/gpu</I> are as follows:
</P> </P>
<P>The <A HREF = "newton.html">newton pair</A> setting must be <I>off</I> and <P>The <A HREF = "newton.html">newton pair</A> setting must be <I>off</I> and the <A HREF = "fix_gpu.html">fix
<A HREF = "fix_gpu.html">fix gpu</A> must be used. The fix controls the gpu</A> command must be used. The fix controls the GPU
essential GPU selection and initialization steps. selection and initialization steps.
</P> </P>
<HR> <HR>

33
doc/pair_charmm.txt
View File

@ -44,6 +44,7 @@ pair_coeff * * 100.0 2.0
pair_coeff 1 1 100.0 2.0 150.0 3.5 :pre pair_coeff 1 1 100.0 2.0 150.0 3.5 :pre
pair_style lj/charmm/coul/long 8.0 10.0 pair_style lj/charmm/coul/long 8.0 10.0
pair_style lj/charmm/coul/long/gpu 8.0 10.0
pair_style lj/charmm/coul/long/opt 8.0 10.0 pair_style lj/charmm/coul/long/opt 8.0 10.0
pair_style lj/charmm/coul/long 8.0 10.0 9.0 pair_style lj/charmm/coul/long 8.0 10.0 9.0
pair_coeff * * 100.0 2.0 pair_coeff * * 100.0 2.0
@ -83,13 +84,11 @@ applied to the Coulombic term, as in the discussion for pair style
command, then the outer LJ cutoff is used as the single Coulombic command, then the outer LJ cutoff is used as the single Coulombic
cutoff. cutoff.
Style {lj/charmm/coul/long/gpu} is a GPU-enabled version of style {lj/charmm/coul/long}. Style {lj/charmm/coul/long/gpu} is a GPU-enabled version of style
See more details below. {lj/charmm/coul/long}. See more details below.
Style {lj/charmm/coul/long/opt} is an optimized version of style Style {lj/charmm/coul/long/opt} is an optimized version of style
{lj/charmm/coul/long} that should give identical answers. Depending {lj/charmm/coul/long}. See more details below.
on system size and the processor you are running on, it may be 5-25%
faster (for the pairwise portion of the run time).
The following coefficients must be defined for each pair of atoms The following coefficients must be defined for each pair of atoms
types via the "pair_coeff"_pair_coeff.html command as in the examples types via the "pair_coeff"_pair_coeff.html command as in the examples
@ -115,23 +114,23 @@ the pair_style command.
:line :line
The {lj/charmm/coul/long/gpu} style is identical to the {lj/charmm/coul/long} The {lj/charmm/coul/long/opt} style is identical to the
style, except that each processor off-loads its pairwise calculations to {lj/charmm/coul/long} style, except that it is written in an optimized
a GPU chip. Depending on the hardware available on your system this can fashion for faster CPU execution. See "this
provide a significant speed-up. See the "Running on section"_doc/Section_accerate.html of the manual for more details.
GPUs"_Section_start.html#2_8 section of the manual for more details
about hardware and software requirements for using GPUs.
More details about these settings and various possible hardware The {lj/charmm/coul/long/gpu} style is identical to the
configuration are in "this section"_Section_start.html#2_8 of the {lj/charmm/coul/long} style, except that each processor off-loads its
manual. pairwise calculations to a GPU. Depending on the hardware available
on your system this can provide a significant speed-up. See "this
section"_doc/Section_accerate.html of the manual for more details.
Additional requirements in your input script to run with style Additional requirements in your input script to run with style
{lj/charmm/coul/long/gpu} are as follows: {lj/charmm/coul/long/gpu} are as follows:
The "newton pair"_newton.html setting must be {off} and The "newton pair"_newton.html setting must be {off} and the "fix
"fix gpu"_fix_gpu.html must be used. The fix controls the gpu"_fix_gpu.html command must be used. The fix controls the GPU
essential GPU selection and initialization steps. selection and initialization steps.
:line :line

35
doc/pair_cmm.html
View File

@ -65,8 +65,8 @@ given by
<P>as required for the CMM Coarse-grained MD parametrization discussed in <P>as required for the CMM Coarse-grained MD parametrization discussed in
<A HREF = "#Shinoda">(Shinoda)</A> and <A HREF = "#DeVane">(DeVane)</A>. Rc is the cutoff. <A HREF = "#Shinoda">(Shinoda)</A> and <A HREF = "#DeVane">(DeVane)</A>. Rc is the cutoff.
</P> </P>
<P>Style <I>cg/cmm/gpu</I> is a GPU-enabled version of style <I>cg/cmm</I>. <P>Style <I>cg/cmm/gpu</I> is a GPU-enabled version of style <I>cg/cmm</I>. See
See more details below. more details below.
</P> </P>
<P>Style <I>cg/cmm/coul/cut</I> adds a Coulombic pairwise interaction given by <P>Style <I>cg/cmm/coul/cut</I> adds a Coulombic pairwise interaction given by
</P> </P>
@ -96,8 +96,8 @@ option. The Coulombic cutoff specified for this style means that
pairwise interactions within this distance are computed directly; pairwise interactions within this distance are computed directly;
interactions outside that distance are computed in reciprocal space. interactions outside that distance are computed in reciprocal space.
</P> </P>
<P>Style <I>cg/cmm/coul/long/gpu</I> is a GPU-enabled version of style <I>cg/cmm/coul/long</I>. <P>Style <I>cg/cmm/coul/long/gpu</I> is a GPU-enabled version of style
See more details below. <I>cg/cmm/coul/long</I>. See more details below.
</P> </P>
<P>The following coefficients must be defined for each pair of atoms <P>The following coefficients must be defined for each pair of atoms
types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
@ -129,24 +129,19 @@ pair_style command.
</P> </P>
<HR> <HR>
<P>The <I>cg/cmm/gpu</I> and <I>cg/cmm/coul/long/gpu</I> styles <P>The <I>cg/cmm/gpu</I> and <I>cg/cmm/coul/long/gpu</I> styles are identical to
are identical to the <I>cg/cmm</I> and <I>cg/cmm/coul/long</I> the <I>cg/cmm</I> and <I>cg/cmm/coul/long</I> styles, except that each processor
styles, except that each processor off-loads its pairwise calculations to a off-loads its pairwise calculations to a GPU. Depending on the
GPU chip. Depending on the hardware available on your system this can provide a hardware available on your system this can provide a speed-up. See
speed-up. See the <A HREF = "Section_start.html#2_8">Running on GPUs</A> section of <A HREF = "doc/Section_accerate.html">this section</A> of the manual for more
the manual for more details about hardware and software requirements details.
for using GPUs.
</P> </P>
<P>More details about these settings and various possible hardware <P>Additional requirements in your input script to run with GPU-enabled
configuration are in <A HREF = "Section_start.html#2_8">this section</A> of the styles are as follows:
manual.
</P> </P>
<P>Additional requirements in your input script to run with GPU-enabled styles <P>The <A HREF = "newton.html">newton pair</A> setting must be <I>off</I> and the <A HREF = "fix_gpu.html">fix
are as follows: gpu</A> command must be used. The fix controls the GPU
</P> selection and initialization steps.
<P>The <A HREF = "newton.html">newton pair</A> setting must be <I>off</I> and
<A HREF = "fix_gpu.html">fix gpu</A> must be used. The fix controls the
essential GPU selection and initialization steps.
</P> </P>
<HR> <HR>

35
doc/pair_cmm.txt
View File

@ -56,8 +56,8 @@ given by
as required for the CMM Coarse-grained MD parametrization discussed in as required for the CMM Coarse-grained MD parametrization discussed in
"(Shinoda)"_#Shinoda and "(DeVane)"_#DeVane. Rc is the cutoff. "(Shinoda)"_#Shinoda and "(DeVane)"_#DeVane. Rc is the cutoff.
Style {cg/cmm/gpu} is a GPU-enabled version of style {cg/cmm}. Style {cg/cmm/gpu} is a GPU-enabled version of style {cg/cmm}. See
See more details below. more details below.
Style {cg/cmm/coul/cut} adds a Coulombic pairwise interaction given by Style {cg/cmm/coul/cut} adds a Coulombic pairwise interaction given by
@ -87,8 +87,8 @@ option. The Coulombic cutoff specified for this style means that
pairwise interactions within this distance are computed directly; pairwise interactions within this distance are computed directly;
interactions outside that distance are computed in reciprocal space. interactions outside that distance are computed in reciprocal space.
Style {cg/cmm/coul/long/gpu} is a GPU-enabled version of style {cg/cmm/coul/long}. Style {cg/cmm/coul/long/gpu} is a GPU-enabled version of style
See more details below. {cg/cmm/coul/long}. See more details below.
The following coefficients must be defined for each pair of atoms The following coefficients must be defined for each pair of atoms
types via the "pair_coeff"_pair_coeff.html command as in the examples types via the "pair_coeff"_pair_coeff.html command as in the examples
@ -120,24 +120,19 @@ pair_style command.
:line :line
The {cg/cmm/gpu} and {cg/cmm/coul/long/gpu} styles The {cg/cmm/gpu} and {cg/cmm/coul/long/gpu} styles are identical to
are identical to the {cg/cmm} and {cg/cmm/coul/long} the {cg/cmm} and {cg/cmm/coul/long} styles, except that each processor
styles, except that each processor off-loads its pairwise calculations to a off-loads its pairwise calculations to a GPU. Depending on the
GPU chip. Depending on the hardware available on your system this can provide a hardware available on your system this can provide a speed-up. See
speed-up. See the "Running on GPUs"_Section_start.html#2_8 section of "this section"_doc/Section_accerate.html of the manual for more
the manual for more details about hardware and software requirements details.
for using GPUs.
More details about these settings and various possible hardware Additional requirements in your input script to run with GPU-enabled
configuration are in "this section"_Section_start.html#2_8 of the styles are as follows:
manual.
Additional requirements in your input script to run with GPU-enabled styles The "newton pair"_newton.html setting must be {off} and the "fix
are as follows: gpu"_fix_gpu.html command must be used. The fix controls the GPU
selection and initialization steps.
The "newton pair"_newton.html setting must be {off} and
"fix gpu"_fix_gpu.html must be used. The fix controls the
essential GPU selection and initialization steps.
:line :line

25
doc/pair_eam.html
View File

@ -62,10 +62,8 @@ nature of the EAM potential is a result of the embedding energy term.
Both summations in the formula are over all neighbors J of atom I Both summations in the formula are over all neighbors J of atom I
within the cutoff distance. within the cutoff distance.
</P> </P>
<P>Style <I>eam/opt</I> is an optimized version of style <I>eam</I> that should <P>Style (eam/opt</I> is an optimized version of style <I>eam</I>. See
give identical answers. Depending on system size and the processor more details below.
you are running on, it may be 5-25% faster (for the pairwise portion
of the run time).
</P> </P>
<P>The cutoff distance and the tabulated values of the functionals F, <P>The cutoff distance and the tabulated values of the functionals F,
rho, and phi are listed in one or more files which are specified by rho, and phi are listed in one or more files which are specified by
@ -185,10 +183,8 @@ above, <I>setfl</I> files contain explicit tabulated values for alloy
interactions. Thus they allow more generality than <I>funcfl</I> files for interactions. Thus they allow more generality than <I>funcfl</I> files for
modeling alloys. modeling alloys.
</P> </P>
<P>Style <I>eam/alloy/opt</I> is an optimized version of style <I>eam/alloy</I> <P>Style (eam/alloy/opt</I> is an optimized version of style <I>eam/alloy</I>.
that should give identical answers. Depending on system size and the See more details below.
processor you are running on, it may be 5-25% faster (for the pairwise
portion of the run time).
</P> </P>
<P>For style <I>eam/alloy</I>, potential values are read from a file that is <P>For style <I>eam/alloy</I>, potential values are read from a file that is
in the DYNAMO multi-element <I>setfl</I> format, except that element names in the DYNAMO multi-element <I>setfl</I> format, except that element names
@ -310,10 +306,8 @@ so that different elements can contribute differently to the total
electron density at an atomic site depending on the identity of the electron density at an atomic site depending on the identity of the
element at that atomic site. element at that atomic site.
</P> </P>
<P>Style <I>eam/fs/opt</I> is an optimized version of style <I>eam/fs</I> that <P>Style (eam/fs/opt</I> is an optimized version of style <I>eam/fs</I>. See
should give identical answers. Depending on system size and the more details below.
processor you are running on, it may be 5-25% faster (for the pairwise
portion of the run time).
</P> </P>
<P>The associated <A HREF = "pair_coeff.html">pair_coeff</A> command for style <I>eam/fs</I> <P>The associated <A HREF = "pair_coeff.html">pair_coeff</A> command for style <I>eam/fs</I>
reads a DYNAMO <I>setfl</I> file that has been extended to include reads a DYNAMO <I>setfl</I> file that has been extended to include
@ -377,6 +371,13 @@ are listed.
</P> </P>
<HR> <HR>
<P>The <I>eam/opt</I>, <I>eam/alloy/opt</I>, and <I>eam/fs/opt</I> styles are identical
to the <I>eam</I>, <I>eam/alloy</I>, and <I>eam/fs</I> styles, except that they are
written in an optimized fashion for faster CPU execution. See <A HREF = "doc/Section_accerate.html">this
section</A> of the manual for more details.
</P>
<HR>
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>: <P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
</P> </P>
<P>For atom type pairs I,J and I != J, where types I and J correspond to <P>For atom type pairs I,J and I != J, where types I and J correspond to

25
doc/pair_eam.txt
View File

@ -53,10 +53,8 @@ nature of the EAM potential is a result of the embedding energy term.
Both summations in the formula are over all neighbors J of atom I Both summations in the formula are over all neighbors J of atom I
within the cutoff distance. within the cutoff distance.
Style {eam/opt} is an optimized version of style {eam} that should Style (eam/opt} is an optimized version of style {eam}. See
give identical answers. Depending on system size and the processor more details below.
you are running on, it may be 5-25% faster (for the pairwise portion
of the run time).
The cutoff distance and the tabulated values of the functionals F, The cutoff distance and the tabulated values of the functionals F,
rho, and phi are listed in one or more files which are specified by rho, and phi are listed in one or more files which are specified by
@ -176,10 +174,8 @@ above, {setfl} files contain explicit tabulated values for alloy
interactions. Thus they allow more generality than {funcfl} files for interactions. Thus they allow more generality than {funcfl} files for
modeling alloys. modeling alloys.
Style {eam/alloy/opt} is an optimized version of style {eam/alloy} Style (eam/alloy/opt} is an optimized version of style {eam/alloy}.
that should give identical answers. Depending on system size and the See more details below.
processor you are running on, it may be 5-25% faster (for the pairwise
portion of the run time).
For style {eam/alloy}, potential values are read from a file that is For style {eam/alloy}, potential values are read from a file that is
in the DYNAMO multi-element {setfl} format, except that element names in the DYNAMO multi-element {setfl} format, except that element names
@ -301,10 +297,8 @@ so that different elements can contribute differently to the total
electron density at an atomic site depending on the identity of the electron density at an atomic site depending on the identity of the
element at that atomic site. element at that atomic site.
Style {eam/fs/opt} is an optimized version of style {eam/fs} that Style (eam/fs/opt} is an optimized version of style {eam/fs}. See
should give identical answers. Depending on system size and the more details below.
processor you are running on, it may be 5-25% faster (for the pairwise
portion of the run time).
The associated "pair_coeff"_pair_coeff.html command for style {eam/fs} The associated "pair_coeff"_pair_coeff.html command for style {eam/fs}
reads a DYNAMO {setfl} file that has been extended to include reads a DYNAMO {setfl} file that has been extended to include
@ -368,6 +362,13 @@ are listed.
:line :line
The {eam/opt}, {eam/alloy/opt}, and {eam/fs/opt} styles are identical
to the {eam}, {eam/alloy}, and {eam/fs} styles, except that they are
written in an optimized fashion for faster CPU execution. See "this
section"_doc/Section_accerate.html of the manual for more details.
:line
[Mixing, shift, table, tail correction, restart, rRESPA info]: [Mixing, shift, table, tail correction, restart, rRESPA info]:
For atom type pairs I,J and I != J, where types I and J correspond to For atom type pairs I,J and I != J, where types I and J correspond to

17
doc/pair_gayberne.html
View File

@ -140,23 +140,18 @@ pair_coeff sigma to 1.0 as well.
<HR> <HR>
<P>The <I>gayberne/gpu</I> style is identical to the <I>gayberne</I> style, except <P>The <I>gayberne/gpu</I> style is identical to the <I>gayberne</I> style, except
that each processor off-loads its pairwise calculations to a GPU chip. that each processor off-loads its pairwise calculations to a GPU.
Depending on the hardware available on your system this can provide a Depending on the hardware available on your system this can provide a
significant speed-up, especially for the relatively expensive significant speed-up, especially for the relatively expensive
computations inherent in Gay-Berne interactions. See the <A HREF = "Section_start.html#2_8">Running on computations inherent in Gay-Berne interactions. See <A HREF = "doc/Section_accerate.html">this
GPUs</A> section of the manual for more details section</A> of the manual for more details.
about hardware and software requirements for using GPUs.
</P>
<P>More details about these settings and various possible hardware
configuration are in <A HREF = "Section_start.html#2_8">this section</A> of the
manual.
</P> </P>
<P>Additional requirements in your input script to run with style <P>Additional requirements in your input script to run with style
<I>gayberne/gpu</I> are as follows: <I>gayberne/gpu</I> are as follows:
</P> </P>
<P>The <A HREF = "newton.html">newton pair</A> setting must be <I>off</I> and <P>The <A HREF = "newton.html">newton pair</A> setting must be <I>off</I> and the <A HREF = "fix_gpu.html">fix
<A HREF = "fix_gpu.html">fix gpu</A> must be used. The fix controls the gpu</A> command must be used. The fix controls the GPU
essential GPU selection and initialization steps. selection and initialization steps.
</P> </P>
<HR> <HR>

17
doc/pair_gayberne.txt
View File

@ -135,23 +135,18 @@ pair_coeff sigma to 1.0 as well.
:line :line
The {gayberne/gpu} style is identical to the {gayberne} style, except The {gayberne/gpu} style is identical to the {gayberne} style, except
that each processor off-loads its pairwise calculations to a GPU chip. that each processor off-loads its pairwise calculations to a GPU.
Depending on the hardware available on your system this can provide a Depending on the hardware available on your system this can provide a
significant speed-up, especially for the relatively expensive significant speed-up, especially for the relatively expensive
computations inherent in Gay-Berne interactions. See the "Running on computations inherent in Gay-Berne interactions. See "this
GPUs"_Section_start.html#2_8 section of the manual for more details section"_doc/Section_accerate.html of the manual for more details.
about hardware and software requirements for using GPUs.
More details about these settings and various possible hardware
configuration are in "this section"_Section_start.html#2_8 of the
manual.
Additional requirements in your input script to run with style Additional requirements in your input script to run with style
{gayberne/gpu} are as follows: {gayberne/gpu} are as follows:
The "newton pair"_newton.html setting must be {off} and The "newton pair"_newton.html setting must be {off} and the "fix
"fix gpu"_fix_gpu.html must be used. The fix controls the gpu"_fix_gpu.html command must be used. The fix controls the GPU
essential GPU selection and initialization steps. selection and initialization steps.
:line :line

44
doc/pair_lj.html
View File

@ -107,10 +107,8 @@ given by
<P>Style <I>lj/cut/gpu</I> is a GPU-enabled version of style <I>lj/cut</I>. <P>Style <I>lj/cut/gpu</I> is a GPU-enabled version of style <I>lj/cut</I>.
See more details below. See more details below.
</P> </P>
<P>Style <I>lj/cut/opt</I> is an optimized version of style <I>lj/cut</I> that <P>Style <I>lj/cut/opt</I> is an optimized version of style <I>lj/cut</I>. See
should give identical answers. Depending on system size and the more details below.
processor you are running on, it may be 5-25% faster (for the pairwise
portion of the run time).
</P> </P>
<P>Style <I>lj/cut/coul/cut</I> adds a Coulombic pairwise interaction given by <P>Style <I>lj/cut/coul/cut</I> adds a Coulombic pairwise interaction given by
</P> </P>
@ -123,8 +121,8 @@ specified in the pair_style command, it is used for both the LJ and
Coulombic terms. If two cutoffs are specified, they are used as Coulombic terms. If two cutoffs are specified, they are used as
cutoffs for the LJ and Coulombic terms respectively. cutoffs for the LJ and Coulombic terms respectively.
</P> </P>
<P>Style <I>lj/cut/coul/cut/gpu</I> is a GPU-enabled version of style <I>lj/cut/coul/cut</I>. <P>Style <I>lj/cut/coul/cut/gpu</I> is a GPU-enabled version of style
See more details below. <I>lj/cut/coul/cut</I>. See more details below.
</P> </P>
<P>Style <I>lj/cut/coul/debye</I> adds an additional exp() damping factor <P>Style <I>lj/cut/coul/debye</I> adds an additional exp() damping factor
to the Coulombic term, given by to the Coulombic term, given by
@ -142,8 +140,8 @@ option. The Coulombic cutoff specified for this style means that
pairwise interactions within this distance are computed directly; pairwise interactions within this distance are computed directly;
interactions outside that distance are computed in reciprocal space. interactions outside that distance are computed in reciprocal space.
</P> </P>
<P>Style <I>lj/cut/coul/long/gpu</I> is a GPU-enabled version of style <I>lj/cut/coul/long</I>. <P>Style <I>lj/cut/coul/long/gpu</I> is a GPU-enabled version of style
See more details below. <I>lj/cut/coul/long</I>. See more details below.
</P> </P>
<P>Style <I>lj/cut/coul/long/tip4p</I> implements the TIP4P water model of <P>Style <I>lj/cut/coul/long/tip4p</I> implements the TIP4P water model of
<A HREF = "#Jorgensen">(Jorgensen)</A>, which introduces a massless site located a <A HREF = "#Jorgensen">(Jorgensen)</A>, which introduces a massless site located a
@ -191,24 +189,24 @@ Coulombic cutoff specified in the pair_style command.
</P> </P>
<HR> <HR>
<P>The <I>lj/cut/gpu</I>, <I>lj/cut/coul/cut/gpu</I>, and <I>lj/cut/coul/long/gpu</I> styles <P>The <I>lj/cut/opt</I> style is identical to the <I>lj/cut</I> style, except that
are identical to the <I>lj/cut</I>, <I>lj/cut/coul/cut</I>, and <I>lj/cut/coul/long</I> it is written in an optimized fashion for faster CPU execution. See
styles, except that each processor off-loads its pairwise calculations to a <A HREF = "doc/Section_accerate.html">this section</A> of the manual for more
GPU chip. Depending on the hardware available on your system this can provide a details.
speed-up. See the <A HREF = "Section_start.html#2_8">Running on GPUs</A> section of
the manual for more details about hardware and software requirements
for using GPUs.
</P> </P>
<P>More details about these settings and various possible hardware <P>The <I>lj/cut/gpu</I>, <I>lj/cut/coul/cut/gpu</I>, and <I>lj/cut/coul/long/gpu</I>
configuration are in <A HREF = "Section_start.html#2_8">this section</A> of the styles are identical to the <I>lj/cut</I>, <I>lj/cut/coul/cut</I>, and
manual. <I>lj/cut/coul/long</I> styles, except that each processor off-loads its
pairwise calculations to a GPU. Depending on the hardware available
on your system this can provide a speed-up. See <A HREF = "doc/Section_accerate.html">this
section</A> of the manual for more details.
</P> </P>
<P>Additional requirements in your input script to run with GPU-enabled styles <P>Additional requirements in your input script to run with GPU-enabled
are as follows: styles are as follows:
</P> </P>
<P>The <A HREF = "newton.html">newton pair</A> setting must be <I>off</I> and <P>The <A HREF = "newton.html">newton pair</A> setting must be <I>off</I> and the <A HREF = "fix_gpu.html">fix
<A HREF = "fix_gpu.html">fix gpu</A> must be used. The fix controls gpu</A> command must be used. The fix controls the GPU
the essential GPU selection and initialization steps. selection and initialization steps.
</P> </P>
<HR> <HR>

44
doc/pair_lj.txt
View File

@ -96,10 +96,8 @@ Rc is the cutoff.
Style {lj/cut/gpu} is a GPU-enabled version of style {lj/cut}. Style {lj/cut/gpu} is a GPU-enabled version of style {lj/cut}.
See more details below. See more details below.
Style {lj/cut/opt} is an optimized version of style {lj/cut} that Style {lj/cut/opt} is an optimized version of style {lj/cut}. See
should give identical answers. Depending on system size and the more details below.
processor you are running on, it may be 5-25% faster (for the pairwise
portion of the run time).
Style {lj/cut/coul/cut} adds a Coulombic pairwise interaction given by Style {lj/cut/coul/cut} adds a Coulombic pairwise interaction given by
@ -112,8 +110,8 @@ specified in the pair_style command, it is used for both the LJ and
Coulombic terms. If two cutoffs are specified, they are used as Coulombic terms. If two cutoffs are specified, they are used as
cutoffs for the LJ and Coulombic terms respectively. cutoffs for the LJ and Coulombic terms respectively.
Style {lj/cut/coul/cut/gpu} is a GPU-enabled version of style {lj/cut/coul/cut}. Style {lj/cut/coul/cut/gpu} is a GPU-enabled version of style
See more details below. {lj/cut/coul/cut}. See more details below.
Style {lj/cut/coul/debye} adds an additional exp() damping factor Style {lj/cut/coul/debye} adds an additional exp() damping factor
to the Coulombic term, given by to the Coulombic term, given by
@ -131,8 +129,8 @@ option. The Coulombic cutoff specified for this style means that
pairwise interactions within this distance are computed directly; pairwise interactions within this distance are computed directly;
interactions outside that distance are computed in reciprocal space. interactions outside that distance are computed in reciprocal space.
Style {lj/cut/coul/long/gpu} is a GPU-enabled version of style {lj/cut/coul/long}. Style {lj/cut/coul/long/gpu} is a GPU-enabled version of style
See more details below. {lj/cut/coul/long}. See more details below.
Style {lj/cut/coul/long/tip4p} implements the TIP4P water model of Style {lj/cut/coul/long/tip4p} implements the TIP4P water model of
"(Jorgensen)"_#Jorgensen, which introduces a massless site located a "(Jorgensen)"_#Jorgensen, which introduces a massless site located a
@ -180,24 +178,24 @@ Coulombic cutoff specified in the pair_style command.
:line :line
The {lj/cut/gpu}, {lj/cut/coul/cut/gpu}, and {lj/cut/coul/long/gpu} styles The {lj/cut/opt} style is identical to the {lj/cut} style, except that
are identical to the {lj/cut}, {lj/cut/coul/cut}, and {lj/cut/coul/long} it is written in an optimized fashion for faster CPU execution. See
styles, except that each processor off-loads its pairwise calculations to a "this section"_doc/Section_accerate.html of the manual for more
GPU chip. Depending on the hardware available on your system this can provide a details.
speed-up. See the "Running on GPUs"_Section_start.html#2_8 section of
the manual for more details about hardware and software requirements
for using GPUs.
More details about these settings and various possible hardware The {lj/cut/gpu}, {lj/cut/coul/cut/gpu}, and {lj/cut/coul/long/gpu}
configuration are in "this section"_Section_start.html#2_8 of the styles are identical to the {lj/cut}, {lj/cut/coul/cut}, and
manual. {lj/cut/coul/long} styles, except that each processor off-loads its
pairwise calculations to a GPU. Depending on the hardware available
on your system this can provide a speed-up. See "this
section"_doc/Section_accerate.html of the manual for more details.
Additional requirements in your input script to run with GPU-enabled styles Additional requirements in your input script to run with GPU-enabled
are as follows: styles are as follows:
The "newton pair"_newton.html setting must be {off} and The "newton pair"_newton.html setting must be {off} and the "fix
"fix gpu"_fix_gpu.html must be used. The fix controls gpu"_fix_gpu.html command must be used. The fix controls the GPU
the essential GPU selection and initialization steps. selection and initialization steps.
:line :line

25
doc/pair_lj96_cut.html
View File

@ -54,23 +54,18 @@ cutoff specified in the pair_style command is used.
</P> </P>
<HR> <HR>
<P>The <I>lj96/cut/gpu</I> style is identical to the <I>lj96/cut</I> style, except that <P>The <I>lj96/cut/gpu</I> style is identical to the <I>lj96/cut</I> style, except
each processor off-loads its pairwise calculations to a that each processor off-loads its pairwise calculations to a GPU.
GPU chip. Depending on the hardware available on your system this can provide a Depending on the hardware available on your system this can provide a
speed-up. See the <A HREF = "Section_start.html#2_8">Running on GPUs</A> section of speed-up. See <A HREF = "doc/Section_accerate.html">this section</A> of the manual
the manual for more details about hardware and software requirements for more details.
for using GPUs.
</P> </P>
<P>More details about these settings and various possible hardware <P>Additional requirements in your input script to run with the
configuration are in <A HREF = "Section_start.html#2_8">this section</A> of the <I>lj96/cut/gpu</I> style are as follows:
manual.
</P> </P>
<P>Additional requirements in your input script to run with the <I>lj96/cut/gpu</I> <P>The <A HREF = "newton.html">newton pair</A> setting must be <I>off</I> and the <A HREF = "fix_gpu.html">fix
style are as follows: gpu</A> command must be used. The fix controls the GPU
</P> selection and initialization steps
<P>The <A HREF = "newton.html">newton pair</A> setting must be <I>off</I> and
<A HREF = "fix_gpu.html">fix gpu</A> must be used. The fix controls the
essential GPU selection and initialization steps
</P> </P>
<HR> <HR>

25
doc/pair_lj96_cut.txt
View File

@ -50,23 +50,18 @@ cutoff specified in the pair_style command is used.
:line :line
The {lj96/cut/gpu} style is identical to the {lj96/cut} style, except that The {lj96/cut/gpu} style is identical to the {lj96/cut} style, except
each processor off-loads its pairwise calculations to a that each processor off-loads its pairwise calculations to a GPU.
GPU chip. Depending on the hardware available on your system this can provide a Depending on the hardware available on your system this can provide a
speed-up. See the "Running on GPUs"_Section_start.html#2_8 section of speed-up. See "this section"_doc/Section_accerate.html of the manual
the manual for more details about hardware and software requirements for more details.
for using GPUs.
More details about these settings and various possible hardware Additional requirements in your input script to run with the
configuration are in "this section"_Section_start.html#2_8 of the {lj96/cut/gpu} style are as follows:
manual.
Additional requirements in your input script to run with the {lj96/cut/gpu} The "newton pair"_newton.html setting must be {off} and the "fix
style are as follows: gpu"_fix_gpu.html command must be used. The fix controls the GPU
selection and initialization steps
The "newton pair"_newton.html setting must be {off} and
"fix gpu"_fix_gpu.html must be used. The fix controls the
essential GPU selection and initialization steps
:line :line

23
doc/pair_lj_expand.html
View File

@ -59,22 +59,17 @@ See more details below.
<HR> <HR>
<P>The <I>lj/expand/gpu</I> style is identical to the <I>lj/expand</I> style, <P>The <I>lj/expand/gpu</I> style is identical to the <I>lj/expand</I> style,
except that each processor off-loads its pairwise calculations to a except that each processor off-loads its pairwise calculations to a
GPU chip. Depending on the hardware available on your system this can provide a GPU. Depending on the hardware available on your system this can
speed-up. See the <A HREF = "Section_start.html#2_8">Running on GPUs</A> section of provide a speed-up. See <A HREF = "doc/Section_accerate.html">this section</A> of
the manual for more details about hardware and software requirements the manual for more details.
for using GPUs.
</P> </P>
<P>More details about these settings and various possible hardware <P>Additional requirements in your input script to run with GPU-enabled
configuration are in <A HREF = "Section_start.html#2_8">this section</A> of the styles are as follows:
manual.
</P> </P>
<P>Additional requirements in your input script to run with GPU-enabled styles <P>The <A HREF = "newton.html">newton pair</A> setting must be <I>off</I> and the <A HREF = "fix_gpu.html">fix
are as follows: gpu</A> command must be used. The fix controls the GPU
</P> selection and initialization steps.
<P>The <A HREF = "newton.html">newton pair</A> setting must be <I>off</I> and
<A HREF = "fix_gpu.html">fix gpu</A> must be used. The fix controls
the essential GPU selection and initialization steps.
</P> </P>
<HR> <HR>

23
doc/pair_lj_expand.txt
View File

@ -54,22 +54,17 @@ See more details below.
:line :line
The {lj/expand/gpu} style is identical to the {lj/expand} style, The {lj/expand/gpu} style is identical to the {lj/expand} style,
except that each processor off-loads its pairwise calculations to a except that each processor off-loads its pairwise calculations to a
GPU chip. Depending on the hardware available on your system this can provide a GPU. Depending on the hardware available on your system this can
speed-up. See the "Running on GPUs"_Section_start.html#2_8 section of provide a speed-up. See "this section"_doc/Section_accerate.html of
the manual for more details about hardware and software requirements the manual for more details.
for using GPUs.
More details about these settings and various possible hardware Additional requirements in your input script to run with GPU-enabled
configuration are in "this section"_Section_start.html#2_8 of the styles are as follows:
manual.
Additional requirements in your input script to run with GPU-enabled styles The "newton pair"_newton.html setting must be {off} and the "fix
are as follows: gpu"_fix_gpu.html command must be used. The fix controls the GPU
selection and initialization steps.
The "newton pair"_newton.html setting must be {off} and
"fix gpu"_fix_gpu.html must be used. The fix controls
the essential GPU selection and initialization steps.
:line :line

38
doc/pair_morse.html
View File

@ -54,33 +54,31 @@ commands:
<P>The last coefficient is optional. If not specified, the global morse <P>The last coefficient is optional. If not specified, the global morse
cutoff is used. cutoff is used.
</P> </P>
<P>Style <I>morse/opt</I> is an optimized version of style <I>morse</I> that should <P>Style (morse/opt</I> is an optimized version of style <I>eam</I>. See
give identical answers. Depending on system size and the processor more details below.
you are running on, it may be 5-25% faster (for the pairwise portion
of the run time).
</P> </P>
<P>Style <I>morse/gpu</I> is a GPU-enabled version of style <I>morse</I>. <P>Style <I>morse/gpu</I> is a GPU-enabled version of style <I>morse</I>.
See more details below. See more details below.
</P> </P>
<HR> <HR>
<P>The <I>morse/gpu</I> style is identical to the <I>morse</I> style, <P>The <I>morse/opt</I> style is identical to the <I>morse/cut</I> style, except
except that each processor off-loads its pairwise calculations to a that it is written in an optimized fashion for faster CPU execution.
GPU chip. Depending on the hardware available on your system this can provide a See <A HREF = "doc/Section_accerate.html">this section</A> of the manual for more
speed-up. See the <A HREF = "Section_start.html#2_8">Running on GPUs</A> section of details.
the manual for more details about hardware and software requirements
for using GPUs.
</P> </P>
<P>More details about these settings and various possible hardware <P>The <I>morse/gpu</I> style is identical to the <I>morse</I> style, except that
configuration are in <A HREF = "Section_start.html#2_8">this section</A> of the each processor off-loads its pairwise calculations to a GPU.
manual. Depending on the hardware available on your system this can provide a
speed-up. See <A HREF = "doc/Section_accerate.html">this section</A> of the manual
for more details.
</P> </P>
<P>Additional requirements in your input script to run with GPU-enabled styles <P>Additional requirements in your input script to run with GPU-enabled
are as follows: styles are as follows:
</P> </P>
<P>The <A HREF = "newton.html">newton pair</A> setting must be <I>off</I> and <P>The <A HREF = "newton.html">newton pair</A> setting must be <I>off</I> and the <A HREF = "fix_gpu.html">fix
<A HREF = "fix_gpu.html">fix gpu</A> must be used. The fix controls gpu</A> command must be used. The fix controls the GPU
the essential GPU selection and initialization steps. selection and initialization steps.
</P> </P>
<HR> <HR>
@ -112,8 +110,8 @@ to be specified in an input script that reads a restart file.
<P><B>Restrictions:</B> <P><B>Restrictions:</B>
</P> </P>
<P>The <I>morse/opt</I> style is part of the "opt" package. The <I>morse/gpu</I> <P>The <I>morse/opt</I> style is part of the "opt" package. The <I>morse/gpu</I>
style is part of the "gpu" package. They are only style is part of the "gpu" package. They are only enabled if LAMMPS
enabled if LAMMPS was built with those packages. See the <A HREF = "Section_start.html#2_3">Making was built with those packages. See the <A HREF = "Section_start.html#2_3">Making
LAMMPS</A> section for more info. LAMMPS</A> section for more info.
</P> </P>
<P><B>Related commands:</B> <P><B>Related commands:</B>

38
doc/pair_morse.txt
View File

@ -47,33 +47,31 @@ cutoff (distance units) :ul
The last coefficient is optional. If not specified, the global morse The last coefficient is optional. If not specified, the global morse
cutoff is used. cutoff is used.
Style {morse/opt} is an optimized version of style {morse} that should Style (morse/opt} is an optimized version of style {eam}. See
give identical answers. Depending on system size and the processor more details below.
you are running on, it may be 5-25% faster (for the pairwise portion
of the run time).
Style {morse/gpu} is a GPU-enabled version of style {morse}. Style {morse/gpu} is a GPU-enabled version of style {morse}.
See more details below. See more details below.
:line :line
The {morse/gpu} style is identical to the {morse} style, The {morse/opt} style is identical to the {morse/cut} style, except
except that each processor off-loads its pairwise calculations to a that it is written in an optimized fashion for faster CPU execution.
GPU chip. Depending on the hardware available on your system this can provide a See "this section"_doc/Section_accerate.html of the manual for more
speed-up. See the "Running on GPUs"_Section_start.html#2_8 section of details.
the manual for more details about hardware and software requirements
for using GPUs.
More details about these settings and various possible hardware The {morse/gpu} style is identical to the {morse} style, except that
configuration are in "this section"_Section_start.html#2_8 of the each processor off-loads its pairwise calculations to a GPU.
manual. Depending on the hardware available on your system this can provide a
speed-up. See "this section"_doc/Section_accerate.html of the manual
for more details.
Additional requirements in your input script to run with GPU-enabled styles Additional requirements in your input script to run with GPU-enabled
are as follows: styles are as follows:
The "newton pair"_newton.html setting must be {off} and The "newton pair"_newton.html setting must be {off} and the "fix
"fix gpu"_fix_gpu.html must be used. The fix controls gpu"_fix_gpu.html command must be used. The fix controls the GPU
the essential GPU selection and initialization steps. selection and initialization steps.
:line :line
@ -105,8 +103,8 @@ These pair styles can only be used via the {pair} keyword of the
[Restrictions:] [Restrictions:]
The {morse/opt} style is part of the "opt" package. The {morse/gpu} The {morse/opt} style is part of the "opt" package. The {morse/gpu}
style is part of the "gpu" package. They are only style is part of the "gpu" package. They are only enabled if LAMMPS
enabled if LAMMPS was built with those packages. See the "Making was built with those packages. See the "Making
LAMMPS"_Section_start.html#2_3 section for more info. LAMMPS"_Section_start.html#2_3 section for more info.
[Related commands:] [Related commands:]