[gmx-developers] Building gromacs-4.5.5 using Fortran sources

David van der Spoel spoel at xray.bmc.uu.se
Tue Nov 8 06:53:59 CET 2011

On 2011-11-08 06:27, Rasale, Anupama wrote:
> All,
> I read in the Install Gromacs documentation that we can build Gromacs
> entirely in C or C mixed Fortran or C mixed assembly. But with the
> configure command given below I see that .c and .s files are used but
> the log does not list any .f files. Can you please tell me the changes I
> need to make in makefile or options that we need to enable in configure
> so that we use only the C and Fortran files to create Gromacs binaries.
> Below are the commands used to configure and build Gromacs-4.5.5
> $../gromacs-4.5.5/configure --with-fft=fftw3 --enable-mpi
> --program-suffix=_mpi_s --with-pic --enable-fortran --disable-threads
> --enable-all-static
> $make
> $make install
> I need this information to check the performance boost we can get from
> our Fortran compiler?
Fortran will only boost the performance on very specific machines, e.g. 
IBM Power architecture, where there is no assembly code available. Every 
else it will in fact deteriorate the performance.

> A quick response to the same is much appreciated.
> Thanks
> Anupama

David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se

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