[gmx-users] gromacs with icc and ifort

[DimitryASuplatov]

Thank you!

On Sun, 2008-06-01 at 11:27 +0200, David van der Spoel wrote:
> 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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