[gmx-users] Compiling Gromacs 4 using Intel Compilers

Mike Hanby mhanby at uab.edu
Wed Nov 5 22:00:26 CET 2008


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

If yes, all four packages, or just a subset?


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