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Would like to add on that our experience with 3.2.1 with AMD64 was that
3.2.1 caused severe problems with DNA simulation (single precision).
3.3 (almost perfect, with some patches and highly-expected 3.3.1) is
really doing a good job.<br>
<br>
P.S.: Gromacs is not Windows. Someone said to expect a usable Vista by
2007 =) Just my 2c.<br>
<br>
Yang Ye<br>
<br>
Erik Lindahl wrote:
<blockquote cite="mid4E353DC6-0B49-45AF-A556-4A598D31471B@sbc.su.se"
type="cite">
<blockquote type="cite"><br>
thanks for that - version - 3.2.1 - I downloaded it a while ago and
compile in sequential mode - didn't realise there was a new version.
<br>
<br>
I will get that and try with gcc.
<br>
<br>
</blockquote>
<br>
You definitely want to upgrade to 3.3 for AMD64 since that release
contains native 64-bit SSE and SSE2 assembly loops.
<br>
<br>
The assembly loops also mean the compiler is entirely bypassed for the
most performance-sensitive parts of the code, so gcc will be at least
as fast as pgi.
<br>
<br>
Cheers,
<br>
<br>
Erik
<br>
<br>
-----------------------------------------------------------
<br>
Erik Lindahl <a class="moz-txt-link-rfc2396E" href="mailto:lindahl@sbc.su.se"><lindahl@sbc.su.se></a>
<br>
Assistant Professor, Stockholm Bioinformatics Center
<br>
Stockholm University, SE 106 91 Stockholm
<br>
Phone: +46 8 5537 8564 Fax: +46 8 5537 8214
<br>
<br>
<br>
<br>
<br>
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</blockquote>
<br>
<div class="moz-signature">-- <br>
<i>Regards,</i><br>
Yang Ye<br>
<small><i>Computational Biology Lab<br>
School of Biological Sciences<br>
Nanyang Technological University<br>
Singapore<br>
Tel: 6316-2884<br>
</i></small>
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