[gmx-users] Compiling Gromacs 4 using Intel Compilers

[Mark Abraham]

Mike Hanby wrote:
> Howdy,
> 
> I'd like to use "--with-external-blas --with-external-lapack
> --with-fft=fftw3 --with-gsl" and the Intel v10.1 compilers on a Linux
> (Centos 5 x86_64) system.
> 
> My question, do I first need to compile blas, lapack, fftw3 and gsl
> using the Intel compilers, or will the libraries that are already
> installed on the system suffice (most likely compiled with the Gnu
> compilers)?
> 
> If yes, all four packages, or just a subset?

I'd expect them all to play nicely together regardless of the compiler. 
This is straightforward to test... compile or make will break if there's 
a problem.

Mark