Eric Jakobsson wrote:
Not a direct response but a thought: Wouldn't it be wonderful to have a
code that combined the best qualities of Gromacs and Blue Matter? Is it
possible to assemble a group or community of people to do that?
Erik L. has been in touch with IBM about their 3D FFT routines, but
apparently they pointed out that there is already another FFTW based
library that is even better, so we'll be trying that. Apart from that, I
do not know too much about Blue matter. The IBM website boasts about
scaling, which looks great indeed, but it doesn't say anything about
absolute performance (ns/day), which may be in the papers of course.
We are currently in the process of writing up a paper on the absolute
performance of the gromacs development version, and even if GROMACS
doesn't reach the same absolute performance as Blue matter (which it
may!) it gives a lot more bang for the buck in terms of hardware costs.
But to further the discussion: is there anything else in Blue matter
that would be interesting to have implemented into GROMACS?
--
David.
________________________________________________________________________
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
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
