[gmx-users] Nitty Gritty details of compiling to use both cores of an X86 core-duo

Tsjerk Wassenaar tsjerkw at gmail.com
Thu Feb 22 07:50:04 CET 2007

Hi Trevor,

You should be fine with compilers from the 3.3 series or 3.4. You
shouldn't really need to set specific switches other than --enable-mpi
in the .configure script.

By the way, since you're in need of speed, I think I could cut your
simulation volume by 33-50%, scaling linearly in the speed, even
though I don't know the setup you use now. You can contact me off list
if you're interested.



On 2/22/07, Mark Abraham <Mark.Abraham at anu.edu.au> wrote:
> Trevor Marshall wrote:
> > Mark,
> > Thanks for your response.
> > Do you know of a 3.x version which does compile GROMACS / FFTW OK for a
> > core-duo? Can you help me with a gcc switch configuration which worked
> > on one of those compilers?
> Sorry, I have no expertise here.
> Mark
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Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31-30-2539931
F: +31-30-2537623

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