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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15178 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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24
doc/html/_sources/pair_mgpt.txt
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@ -103,15 +103,15 @@ compiler and compiler switches (-msse3 on x86, and using the IBM XL
compiler on BG/Q), these optimized routines are used automatically. compiler on BG/Q), these optimized routines are used automatically.
For BG/Q machines, building with the default Makefile for that For BG/Q machines, building with the default Makefile for that
architecture (e.g., "make bgq") should enable the optimized algebra architecture (e.g., "make bgq") should enable the optimized algebra
routines. For x-86 machines, the here provided Makefile.mpi_fastmgpt routines. For x-86 machines, there is a provided Makefile.mgptfast
(build with "make mpi_fastmgpt") enables the fast algebra routines. which enables the fast algebra routines, i.e. build LAMMPS with "make
The user will be informed in the output files of the matrix kernels in mgptfast". The user will be informed in the output files of the
use. To further improve speed, on x86 the option precision single can matrix kernels in use. To further improve speed, on x86 the option
be added to the :doc:`pair_coeff <pair_coeff>` command line, which precision single can be added to the :doc:`pair_coeff <pair_coeff>`
improves speed (up to a factor of two) at the cost of doing matrix command line, which improves speed (up to a factor of two) at the cost
calculations with 7 digit precision instead of the default 16. For of doing matrix calculations with 7 digit precision instead of the
consistency the default option can be specified explicitly by the default 16. For consistency the default option can be specified
option precision double. explicitly by the option precision double.
All remaining potential and control data are contained with the parmin All remaining potential and control data are contained with the parmin
and potin files, including cutoffs, atomic mass, and other basic MGPT and potin files, including cutoffs, atomic mass, and other basic MGPT
@ -138,9 +138,9 @@ before proceeding to more complex simulations.
For good performance, LAMMPS should be built with the compiler For good performance, LAMMPS should be built with the compiler
flags "-O3 -msse3 -funroll-loops" when including this pair style. The flags "-O3 -msse3 -funroll-loops" when including this pair style. The
src/MAKE/OPTIONS/Makefile.mpi_fastmgpt is an example machine Makefile src/MAKE/OPTIONS/Makefile.mgptfast is an example machine Makefile with
with these options included as part of a standard MPI build. Note these options included as part of a standard MPI build. Note that it
that as-is it will build with whatever low-level compiler (g++, icc, as provided, it will build with whatever low-level compiler (g++, icc,
etc) is the default for your MPI installation. etc) is the default for your MPI installation.

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doc/html/pair_mgpt.html
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@ -216,15 +216,15 @@ compiler and compiler switches (-msse3 on x86, and using the IBM XL
compiler on BG/Q), these optimized routines are used automatically. compiler on BG/Q), these optimized routines are used automatically.
For BG/Q machines, building with the default Makefile for that For BG/Q machines, building with the default Makefile for that
architecture (e.g., &#8220;make bgq&#8221;) should enable the optimized algebra architecture (e.g., &#8220;make bgq&#8221;) should enable the optimized algebra
routines. For x-86 machines, the here provided Makefile.mpi_fastmgpt routines. For x-86 machines, there is a provided Makefile.mgptfast
(build with &#8220;make mpi_fastmgpt&#8221;) enables the fast algebra routines. which enables the fast algebra routines, i.e. build LAMMPS with &#8220;make
The user will be informed in the output files of the matrix kernels in mgptfast&#8221;. The user will be informed in the output files of the
use. To further improve speed, on x86 the option precision single can matrix kernels in use. To further improve speed, on x86 the option
be added to the <a class="reference internal" href="pair_coeff.html"><span class="doc">pair_coeff</span></a> command line, which precision single can be added to the <a class="reference internal" href="pair_coeff.html"><span class="doc">pair_coeff</span></a>
improves speed (up to a factor of two) at the cost of doing matrix command line, which improves speed (up to a factor of two) at the cost
calculations with 7 digit precision instead of the default 16. For of doing matrix calculations with 7 digit precision instead of the
consistency the default option can be specified explicitly by the default 16. For consistency the default option can be specified
option precision double.</p> explicitly by the option precision double.</p>
<p>All remaining potential and control data are contained with the parmin <p>All remaining potential and control data are contained with the parmin
and potin files, including cutoffs, atomic mass, and other basic MGPT and potin files, including cutoffs, atomic mass, and other basic MGPT
variables. Specific MGPT potential data for the transition metals variables. Specific MGPT potential data for the transition metals
@ -248,9 +248,9 @@ before proceeding to more complex simulations.</p>
<p class="first admonition-title">Note</p> <p class="first admonition-title">Note</p>
<p class="last">For good performance, LAMMPS should be built with the compiler <p class="last">For good performance, LAMMPS should be built with the compiler
flags &#8220;-O3 -msse3 -funroll-loops&#8221; when including this pair style. The flags &#8220;-O3 -msse3 -funroll-loops&#8221; when including this pair style. The
src/MAKE/OPTIONS/Makefile.mpi_fastmgpt is an example machine Makefile src/MAKE/OPTIONS/Makefile.mgptfast is an example machine Makefile with
with these options included as part of a standard MPI build. Note these options included as part of a standard MPI build. Note that it
that as-is it will build with whatever low-level compiler (g++, icc, as provided, it will build with whatever low-level compiler (g++, icc,
etc) is the default for your MPI installation.</p> etc) is the default for your MPI installation.</p>
</div> </div>
<hr class="docutils" /> <hr class="docutils" />

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doc/src/pair_mgpt.txt
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@ -100,15 +100,15 @@ compiler and compiler switches (-msse3 on x86, and using the IBM XL
compiler on BG/Q), these optimized routines are used automatically. compiler on BG/Q), these optimized routines are used automatically.
For BG/Q machines, building with the default Makefile for that For BG/Q machines, building with the default Makefile for that
architecture (e.g., "make bgq") should enable the optimized algebra architecture (e.g., "make bgq") should enable the optimized algebra
routines. For x-86 machines, the here provided Makefile.mpi_fastmgpt routines. For x-86 machines, there is a provided Makefile.mgptfast
(build with "make mpi_fastmgpt") enables the fast algebra routines. which enables the fast algebra routines, i.e. build LAMMPS with "make
The user will be informed in the output files of the matrix kernels in mgptfast". The user will be informed in the output files of the
use. To further improve speed, on x86 the option precision single can matrix kernels in use. To further improve speed, on x86 the option
be added to the "pair_coeff"_pair_coeff.html command line, which precision single can be added to the "pair_coeff"_pair_coeff.html
improves speed (up to a factor of two) at the cost of doing matrix command line, which improves speed (up to a factor of two) at the cost
calculations with 7 digit precision instead of the default 16. For of doing matrix calculations with 7 digit precision instead of the
consistency the default option can be specified explicitly by the default 16. For consistency the default option can be specified
option precision double. explicitly by the option precision double.
All remaining potential and control data are contained with the parmin All remaining potential and control data are contained with the parmin
and potin files, including cutoffs, atomic mass, and other basic MGPT and potin files, including cutoffs, atomic mass, and other basic MGPT
@ -133,9 +133,9 @@ before proceeding to more complex simulations.
NOTE: For good performance, LAMMPS should be built with the compiler NOTE: For good performance, LAMMPS should be built with the compiler
flags "-O3 -msse3 -funroll-loops" when including this pair style. The flags "-O3 -msse3 -funroll-loops" when including this pair style. The
src/MAKE/OPTIONS/Makefile.mpi_fastmgpt is an example machine Makefile src/MAKE/OPTIONS/Makefile.mgptfast is an example machine Makefile with
with these options included as part of a standard MPI build. Note these options included as part of a standard MPI build. Note that it
that as-is it will build with whatever low-level compiler (g++, icc, as provided, it will build with whatever low-level compiler (g++, icc,
etc) is the default for your MPI installation. etc) is the default for your MPI installation.
:line :line