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On 6/07/2011 1:36 AM, Anthony Cruz Balberdi wrote:
<blockquote
cite="mid:CALJvA5MCyvXoRMKFK83RjksEyb+n8NaTO84oarH6nNPWR_FFwQ@mail.gmail.com"
type="cite">Thank you very much Mark. Another question, will be
better if I compile FFTW than use the one included in my linux
distro? <br>
</blockquote>
<br>
Per the GROMACS installation instructions, you want the precision of
FFTW to match the precision of GROMACS. You'll have to find out what
precision of FFTW is available for your distro and then decide. Note
that single-precision will often be labelled fftwf or fftws, and
double-precision fftw or fftwd.<br>
<br>
Mark<br>
<br>
<blockquote
cite="mid:CALJvA5MCyvXoRMKFK83RjksEyb+n8NaTO84oarH6nNPWR_FFwQ@mail.gmail.com"
type="cite">Anthony<br>
<br>
<div class="gmail_quote">On Tue, Jul 5, 2011 at 11:08 AM, Mark
Abraham <span dir="ltr"><<a moz-do-not-send="true"
href="mailto:Mark.Abraham@anu.edu.au">Mark.Abraham@anu.edu.au</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt
0.8ex; border-left: 1px solid rgb(204, 204, 204);
padding-left: 1ex;">
<div class="im">On 6/07/2011 12:28 AM, Matthew Zwier wrote:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt
0.8ex; border-left: 1px solid rgb(204, 204, 204);
padding-left: 1ex;">
Sorry about that.<br>
<br>
The default options are nearly optimal, and the difference
between a<br>
modern (4.4 or 4.5) series GCC and the Intel compilers are
only a<br>
couple of percent. Just be sure to have FFTW available.<br>
</blockquote>
<br>
</div>
... if planning to use PME. Also, Intel MKL is only a percent
or two faster than FFTW3, last I tested, but much more fiddly
to link.<br>
<font color="#888888">
<br>
Mark</font>
<div>
<div class="h5"><br>
<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt
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padding-left: 1ex;">
On Tue, Jul 5, 2011 at 10:26 AM, Matthew Zwier<<a
moz-do-not-send="true" href="mailto:mczwier@gmail.com"
target="_blank">mczwier@gmail.com</a>> wrote:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt
0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204);
padding-left: 1ex;">
Hi Anthony,<br>
<br>
The default options are nearly optimal, and the
difference between a<br>
modern (4.4 or 4.5) GCC<br>
<br>
On Tue, Jul 5, 2011 at 10:01 AM, Anthony Cruz Balberdi<br>
<<a moz-do-not-send="true"
href="mailto:anthony.cruz5@upr.edu" target="_blank">anthony.cruz5@upr.edu</a>>
wrote:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt
0pt 0.8ex; border-left: 1px solid rgb(204, 204,
204); padding-left: 1ex;">
Dear Users:<br>
<br>
We recently received our new computer. This
computer have 4 multicore<br>
Opteron AMD cpus and I am planning to install
GROMAS. Which options I will<br>
need to use in order to achieve the best possible
performance?<br>
Which compiler GNU or Intel?<br>
<br>
Thank you for all you help.<br>
<br>
Anthony<br>
<br>
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