[gmx-users] configuration, make, installation problem

[Mark Abraham]

Mark Abraham wrote:

> I use modules intel-cc/9.0.031 and fftw/2.1.5-intel-9.0 and scsl/1.6.0.0 
> (the latter means you are using linear algebra stuff optimized for this 
> machine instead of generic BLAS/LAPACK... not hugely important though) 
> and for non-MPI have used

The reason I'm using fftw/2.1.5 was to avoid a problem with needing the 
single-precision version named appropriately. I expect with double 
precision you may be able to use fftw/3.0.1 out of the box... I will 
play with this some time and hassle the admins in due course if necessary.

Mark