git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11258 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp
2014-01-17 21:51:23 +00:00
parent cb1ad361fb
commit abe2e642e1
6 changed files with 26 additions and 26 deletions

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@ -85,10 +85,11 @@ LAMMPS, to obtain synchronized timings.
<P>Here is a list of general ideas for improving simulation performance.
Most of them are only applicable to certain models and certain
bottlenecks in the current performance, so let the timing data you
intially generate be your guide. It is hard, if not impossible, to
predict how much difference these options will make, since it is a
function of your problem and your machine. There is no substitute for
simply trying them out.
generate be your guide. It is hard, if not impossible, to predict how
much difference these options will make, since it is a function of
problem size, number of processors used, and your machine. There is
no substitute for identifying performance bottlenecks, and trying out
various options.
</P>
<UL><LI>rRESPA
<LI>2-FFT PPPM

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@ -81,10 +81,11 @@ NOTE: this sub-section is still a work in progress
Here is a list of general ideas for improving simulation performance.
Most of them are only applicable to certain models and certain
bottlenecks in the current performance, so let the timing data you
intially generate be your guide. It is hard, if not impossible, to
predict how much difference these options will make, since it is a
function of your problem and your machine. There is no substitute for
simply trying them out.
generate be your guide. It is hard, if not impossible, to predict how
much difference these options will make, since it is a function of
problem size, number of processors used, and your machine. There is
no substitute for identifying performance bottlenecks, and trying out
various options.
rRESPA
2-FFT PPPM

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@ -458,7 +458,7 @@ files created when LAMMPS is built, for either all builds or for a
particular machine.
</P>
<P>(3) Changing the LAMMPS size limits via -DLAMMPS_SMALLBIG or
-DLAMMPS_BIBIG or -DLAMMPS_SMALLSMALL
-DLAMMPS_BIGBIG or -DLAMMPS_SMALLSMALL
</P>
<P>As explained above, any of these 3 settings can be specified on the
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
particular machine.
(3) Changing the LAMMPS size limits via -DLAMMPS_SMALLBIG or
-DLAMMPS_BIBIG or -DLAMMPS_SMALLSMALL
-DLAMMPS_BIGBIG or -DLAMMPS_SMALLSMALL
As explained above, any of these 3 settings can be specified on the
LMP_INC line in your low-level src/MAKE/Makefile.foo.

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@ -22,8 +22,7 @@ Commands</A>
<PRE> <I>id</I> value = <I>yes</I> or <I>no</I>
<I>map</I> value = <I>array</I> or <I>hash</I>
<I>first</I> value = group-ID = group whose atoms will appear first in
internal atom lists
<I>first</I> value = group-ID = group whose atoms will appear first in internal atom lists
<I>sort</I> values = Nfreq binsize
Nfreq = sort atoms spatially every this many time steps
binsize = bin size for spatial sorting (distance units)
@ -60,12 +59,12 @@ between two atoms.
</P>
<P>The only reason not to use atom IDs is if you are running an atomic
simulation so large that IDs cannot be uniquely assigned. For a
default LAMMPS build this limit is 2^31 or ~2 billion atoms. However,
even in this case, you can use 64-bit atom IDs, allowing 2^63 or ~9e18
atoms, if you build LAMMPS with the - DLAMMPS_BIGBIG switch. This is
described in <A HREF = "Section_start.html#start_2">Section 2.2</A> of the manual.
If atom IDs are not used, they must be specified as 0 for all atoms,
e.g. in a data or restart file.
default LAMMPS build this limit is 2^31 or about 2 billion atoms.
However, even in this case, you can use 64-bit atom IDs, allowing 2^63
or about 9e18 atoms, if you build LAMMPS with the - DLAMMPS_BIGBIG
switch. This is described in <A HREF = "Section_start.html#start_2">Section 2.2</A>
of the manual. If atom IDs are not used, they must be specified as 0
for all atoms, e.g. in a data or restart file.
</P>
<P>The <I>map</I> keyword determines how atom ID lookup is done for molecular
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
keyword = {id} or {map} or {first} or {sort} :l
{id} value = {yes} or {no}
{map} value = {array} or {hash}
{first} value = group-ID = group whose atoms will appear first in
internal atom lists
{first} value = group-ID = group whose atoms will appear first in internal atom lists
{sort} values = Nfreq binsize
Nfreq = sort atoms spatially every this many time steps
binsize = bin size for spatial sorting (distance units) :pre
@ -54,12 +53,12 @@ between two atoms.
The only reason not to use atom IDs is if you are running an atomic
simulation so large that IDs cannot be uniquely assigned. For a
default LAMMPS build this limit is 2^31 or ~2 billion atoms. However,
even in this case, you can use 64-bit atom IDs, allowing 2^63 or ~9e18
atoms, if you build LAMMPS with the - DLAMMPS_BIGBIG switch. This is
described in "Section 2.2"_Section_start.html#start_2 of the manual.
If atom IDs are not used, they must be specified as 0 for all atoms,
e.g. in a data or restart file.
default LAMMPS build this limit is 2^31 or about 2 billion atoms.
However, even in this case, you can use 64-bit atom IDs, allowing 2^63
or about 9e18 atoms, if you build LAMMPS with the - DLAMMPS_BIGBIG
switch. This is described in "Section 2.2"_Section_start.html#start_2
of the manual. If atom IDs are not used, they must be specified as 0
for all atoms, e.g. in a data or restart file.
The {map} keyword determines how atom ID lookup is done for molecular
atom styles. Lookups are performed by bond (angle, etc) routines in