[gmx-developers] Gromacs on Mare Nostrum (Barcelona Supercomputing Centre)
David van der Spoel
spoel at xray.bmc.uu.se
Tue May 15 14:57:46 CEST 2007
Tsjerk Wassenaar wrote:
> Hi Xavier,
> I have not yet started a project on Marenostrum. I have been given
> time on DEISA and will do some tests as to what serves my (errm, our
> projects ;)) purposes best. I would be very interested to hear from
> your endeavours in Barcelona :)
> On 4/16/07, Xavier Periole <X.Periole at rug.nl> wrote:
>> Hi Tsjerk,
>> I also saw this report, which seemed to me a bit strange as they
>> recently reported extensive simulations using GROMAS (Rueda M,
>> Ferrer-Costa C, Meyer T, Perez A, Camps J, Hospital A, Gelpi JL,
>> Orozco M. A consensus view of protein dynamics. PNAS.
>> Note however that they used a serial version of GROMACS in the paper.
>> I do not think that this report means much. They explain very
>> little about their setup and protocole, which might explain the
>> deviation from the exp structure.
>> I am in contact with somebody using the Mare Nostrum, that would be
>> useful to get a working version on it! Did you install one?
It seems that this is most likely due to a bug in the IBM compilers. For
more info see http://bugzilla.gromacs.org/show_bug.cgi?id=145
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
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://folding.bmc.uu.se
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