2014-09-10 23:32:24 +08:00
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<CENTER><A HREF = "Section_packages.html">Previous Section</A> - <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> -
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<A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A>
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<HR>
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2014-09-11 01:41:34 +08:00
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<P><A HREF = "Section_accelerate.html">Return to Section accelerate overview</A>
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2014-09-10 23:32:24 +08:00
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</P>
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<H4>5.3.6 OPT package
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</H4>
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<P>The OPT package was developed by James Fischer (High Performance
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Technologies), David Richie, and Vincent Natoli (Stone Ridge
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Technologies). It contains a handful of pair styles whose compute()
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methods were rewritten in C++ templated form to reduce the overhead
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due to if tests and other conditional code.
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</P>
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<P>Here is a quick overview of how to use the OPT package:
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</P>
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<UL><LI>include the OPT package and build LAMMPS
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<LI>use OPT pair styles in your input script
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</UL>
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<P>The last step can be done using the "-sf opt" <A HREF = "Section_start.html#start_7">command-line
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switch</A>. Or the effect of the "-sf" switch
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can be duplicated by adding a <A HREF = "suffix.html">suffix opt</A> command to your
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input script.
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</P>
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<P><B>Required hardware/software:</B>
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</P>
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<P>None.
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</P>
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<P><B>Building LAMMPS with the OPT package:</B>
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</P>
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<P>Include the package and build LAMMPS:
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</P>
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2014-10-07 23:08:33 +08:00
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<P>To do this in one line, use the src/Make.py script, described in
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<A HREF = "Section_start.html#start_4">Section 2.4</A> of the manual. Type "Make.py
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-h" for help. If run from the src directory, this command will create
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src/lmp_opt using src/MAKE/Makefile.mpi as the starting
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Makefile.machine:
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</P>
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<PRE>Make.py -p opt -o opt file mpi
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</PRE>
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<P>Or you can follow these steps:
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</P>
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2014-09-10 23:32:24 +08:00
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<PRE>cd lammps/src
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make yes-opt
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make machine
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</PRE>
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2014-10-07 23:08:33 +08:00
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<P>If you are using Intel compilers, then the CCFLAGS setting in
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Makefile.machine needs to include "-restrict".
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2014-09-10 23:32:24 +08:00
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</P>
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<P><B>Run with the OPT package from the command line:</B>
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</P>
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<P>Use the "-sf opt" <A HREF = "Section_start.html#start_7">command-line switch</A>,
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which will automatically append "opt" to styles that support it.
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</P>
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<PRE>lmp_machine -sf opt -in in.script
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mpirun -np 4 lmp_machine -sf opt -in in.script
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</PRE>
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<P><B>Or run with the OPT package by editing an input script:</B>
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</P>
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<P>Use the <A HREF = "suffix.html">suffix opt</A> command, or you can explicitly add an
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"opt" suffix to individual styles in your input script, e.g.
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</P>
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<PRE>pair_style lj/cut/opt 2.5
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</PRE>
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<P><B>Speed-ups to expect:</B>
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</P>
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<P>You should see a reduction in the "Pair time" value printed at the end
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of a run. On most machines for reasonable problem sizes, it will be a
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5 to 20% savings.
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</P>
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<P><B>Guidelines for best performance:</B>
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</P>
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<P>None. Just try out an OPT pair style to see how it performs.
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</P>
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<P><B>Restrictions:</B>
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</P>
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<P>None.
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</P>
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