[gmx-users] Gromacs on Pathscale/Infiniband?

[Mark Abraham]

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.

Mark