git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11258 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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@ -85,10 +85,11 @@ LAMMPS, to obtain synchronized timings.
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<P>Here is a list of general ideas for improving simulation performance.
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Most of them are only applicable to certain models and certain
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bottlenecks in the current performance, so let the timing data you
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intially generate be your guide. It is hard, if not impossible, to
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predict how much difference these options will make, since it is a
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function of your problem and your machine. There is no substitute for
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simply trying them out.
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generate be your guide. It is hard, if not impossible, to predict how
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much difference these options will make, since it is a function of
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problem size, number of processors used, and your machine. There is
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no substitute for identifying performance bottlenecks, and trying out
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various options.
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</P>
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<UL><LI>rRESPA
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<LI>2-FFT PPPM
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@ -81,10 +81,11 @@ NOTE: this sub-section is still a work in progress
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Here is a list of general ideas for improving simulation performance.
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Most of them are only applicable to certain models and certain
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bottlenecks in the current performance, so let the timing data you
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intially generate be your guide. It is hard, if not impossible, to
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predict how much difference these options will make, since it is a
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function of your problem and your machine. There is no substitute for
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simply trying them out.
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generate be your guide. It is hard, if not impossible, to predict how
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much difference these options will make, since it is a function of
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problem size, number of processors used, and your machine. There is
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no substitute for identifying performance bottlenecks, and trying out
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various options.
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rRESPA
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2-FFT PPPM
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@ -458,7 +458,7 @@ files created when LAMMPS is built, for either all builds or for a
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particular machine.
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</P>
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<P>(3) Changing the LAMMPS size limits via -DLAMMPS_SMALLBIG or
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-DLAMMPS_BIBIG or -DLAMMPS_SMALLSMALL
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-DLAMMPS_BIGBIG or -DLAMMPS_SMALLSMALL
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</P>
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<P>As explained above, any of these 3 settings can be specified on the
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LMP_INC line in your low-level src/MAKE/Makefile.foo.
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@ -452,7 +452,7 @@ files created when LAMMPS is built, for either all builds or for a
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particular machine.
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(3) Changing the LAMMPS size limits via -DLAMMPS_SMALLBIG or
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-DLAMMPS_BIBIG or -DLAMMPS_SMALLSMALL
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-DLAMMPS_BIGBIG or -DLAMMPS_SMALLSMALL
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As explained above, any of these 3 settings can be specified on the
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LMP_INC line in your low-level src/MAKE/Makefile.foo.
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@ -22,8 +22,7 @@ Commands</A>
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<PRE> <I>id</I> value = <I>yes</I> or <I>no</I>
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<I>map</I> value = <I>array</I> or <I>hash</I>
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<I>first</I> value = group-ID = group whose atoms will appear first in
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internal atom lists
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<I>first</I> value = group-ID = group whose atoms will appear first in internal atom lists
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<I>sort</I> values = Nfreq binsize
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Nfreq = sort atoms spatially every this many time steps
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binsize = bin size for spatial sorting (distance units)
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@ -60,12 +59,12 @@ between two atoms.
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</P>
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<P>The only reason not to use atom IDs is if you are running an atomic
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simulation so large that IDs cannot be uniquely assigned. For a
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default LAMMPS build this limit is 2^31 or ~2 billion atoms. However,
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even in this case, you can use 64-bit atom IDs, allowing 2^63 or ~9e18
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atoms, if you build LAMMPS with the - DLAMMPS_BIGBIG switch. This is
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described in <A HREF = "Section_start.html#start_2">Section 2.2</A> of the manual.
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If atom IDs are not used, they must be specified as 0 for all atoms,
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e.g. in a data or restart file.
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default LAMMPS build this limit is 2^31 or about 2 billion atoms.
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However, even in this case, you can use 64-bit atom IDs, allowing 2^63
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or about 9e18 atoms, if you build LAMMPS with the - DLAMMPS_BIGBIG
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switch. This is described in <A HREF = "Section_start.html#start_2">Section 2.2</A>
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of the manual. If atom IDs are not used, they must be specified as 0
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for all atoms, e.g. in a data or restart file.
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</P>
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<P>The <I>map</I> keyword determines how atom ID lookup is done for molecular
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atom styles. Lookups are performed by bond (angle, etc) routines in
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@ -17,8 +17,7 @@ one or more keyword/value pairs may be appended :ulb,l
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keyword = {id} or {map} or {first} or {sort} :l
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{id} value = {yes} or {no}
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{map} value = {array} or {hash}
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{first} value = group-ID = group whose atoms will appear first in
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internal atom lists
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{first} value = group-ID = group whose atoms will appear first in internal atom lists
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{sort} values = Nfreq binsize
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Nfreq = sort atoms spatially every this many time steps
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binsize = bin size for spatial sorting (distance units) :pre
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@ -54,12 +53,12 @@ between two atoms.
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The only reason not to use atom IDs is if you are running an atomic
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simulation so large that IDs cannot be uniquely assigned. For a
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default LAMMPS build this limit is 2^31 or ~2 billion atoms. However,
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even in this case, you can use 64-bit atom IDs, allowing 2^63 or ~9e18
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atoms, if you build LAMMPS with the - DLAMMPS_BIGBIG switch. This is
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described in "Section 2.2"_Section_start.html#start_2 of the manual.
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If atom IDs are not used, they must be specified as 0 for all atoms,
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e.g. in a data or restart file.
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default LAMMPS build this limit is 2^31 or about 2 billion atoms.
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However, even in this case, you can use 64-bit atom IDs, allowing 2^63
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or about 9e18 atoms, if you build LAMMPS with the - DLAMMPS_BIGBIG
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switch. This is described in "Section 2.2"_Section_start.html#start_2
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of the manual. If atom IDs are not used, they must be specified as 0
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for all atoms, e.g. in a data or restart file.
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The {map} keyword determines how atom ID lookup is done for molecular
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atom styles. Lookups are performed by bond (angle, etc) routines in
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