[gmx-users] GROMACS compilation problem on IBM AIX
David van der Spoel
spoel at xray.bmc.uu.se
Wed Feb 5 16:07:24 CET 2003
On Tue, 2003-02-04 at 10:08, jithgmx wrote:
> Thanks to Drs. David, Erik and Gerrit for the solutions and suggestions. I followed the suggestion by Gerrit to change the optimization level from -O3 to -O2, and it seems to be fine. I've used the IBM compiler only.
> The FFTW was compiled with pwrx (I think it is pwr2) and Gromacs with pwr4. Hope this is not a big problem with result or performance..
WHen you get everything running it could still be owrthwhile to
recompile everything for power4.
> thanks & regards
> gmx-users at gromacs.org wrote:
> On Monday, Feb 3, 2003, at 09:43 US/Pacific, David van der Spoel wrote:
> > On Mon, 2003-02-03 at 15:16, Gerrit Groenhof wrote:
> >> Hi Jithesh,
> >> I am not sure, but from your benchmark it seems gromacs is not
> >> compiled properly. I had the same problem on an IBM SP3 (4?). changing
> >> the optimization from O3 to O2 did the trick. What also works is to
> >> change from the IBM xlc compiler to the gnu gcc compiler.
> > And it is also very important to check that all libraries are compiled
> > with the same options (for hardware specifics: the processor type). If
> > you compile part for power3 (e.g. fftw) and part for power4 (gromacs)
> > your simulations will die.
> > Check an option in fftw compilation, it could be that they default for
> > the wrong architecture.,
> Yeah, but I think it will just default to pwr2 which should be fine
> (although not as fast).
> There might indeed be a problem with the IBM compilers; if anybody can
> access to a power4 system I'll have a go at debugging it.
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Dr. David van der Spoel, Dept. of Cell & Mol. Biology
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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