Mark Abraham wrote:
Susan Chacko wrote:
Hi all,
We have a bunch of Opterons connected with Infiniband. I'm trying to
get Gromacs compiled for these nodes. I successfully built FFTW
3.1.2, but my Gromacs 3.3.1 config goes about halfway and then fails
with
checking size of int... configure: error: cannot compute sizeof
(int), 77
These are the flags I'm using:
./configure --with-fft=fftw3 --enable-float --prefix=/usr/local/src/
gromacs/gromacs-ib --enable-mpi
Any suggestions? Has anyone else successfully built/run Gromacs with
Pathscale/IB?
I don't have anything hardware-specific to say, but you do need to build
a float-enabled fftw. You can get more insight into the problem from the
last few hundred lines of config.log.
In addition you should probably disable fortran everywhere. Pathscale
does not improve the performance of gromacs (when last tested). So try
it with gcc first.
--
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
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