[gmx-users] gromacs with icc and ifort

[David van der Spoel]

DimitryASuplatov wrote:
> Hello everybody,
> 
> I am trying to compile gromacs 3.3.3 with fftw 3.0.1 on Pentium 4 with
> intel icc 10.1 and intel fortran 10.1
> 
> I set 
> 
> export ICC=/opt/intel/cc/10.1.012/bin/icc
> source /opt/intel/cc/10.1.012/bin/iccvars.sh
> 
> export IFORT=/opt/intel/fc/10.1.012/bin/ifort
> source /opt/intel/fc/10.1.012/bin/ifortvars.sh
> 
> export CC=$ICC
> export F77=$IFORT
> export LINKER=$IFORT
> 
> When I run configure script I get this message
> 
> configure: WARNING: *** Couldn't figure out how to link C and Fortran;
> switching to --disable-fortran.
> 
> Although I can continue with compilation fortran will be disabled. 
> 
> Could you give me a tip on what am I doing wrong? 

First, using Fortran will not give you any extra performance. Have you 
tried linking with icc? You may have to set LD rather than LINKER.

> Thank you very much!
> SDA
> 
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-- 
David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se