[gmx-developers] errors in installing gromacs in parallel

[Roland Schulz]

Hi,

this question should have been asked on gmx-users and you should have said
what architecture the machine is.

Short answer: Make sure that CC and MPICC both use the same compiler. Don't
use PGI.

Roland

On Tue, Jun 29, 2010 at 7:49 AM, Gaurav Goel <gauravgoeluta at gmail.com>wrote:

> I'm trying to install a local copy of GROMACS on Ohio Super Computer.
> I was able to build single and double precision versions (did 'make
> distclean' after each), however, got errors while installing parallel
> version.
>
> I will appreciate you taking time to help with this installation. Thanks.
>
> This is what I did:
>
> export CPPFLAGS=$FFTW_CFLAGS
> export LDFLAGS=$FFTW_LIBS
>
> ****contents of FFTW_CFLAGS=-I/usr/local/
> fftw3-3.1.2/include
> fftw3.f  fftw3.h
>
> ***contents of FFTW_LIBS=-L/usr/local/fftw3-3.1.2/lib -lfftw3 -lfftw3f -lm
> libfftw3.a    libfftw3f.so        libfftw3.la    libfftw3.so.3.1.2
> libfftw3f.a   libfftw3f.so.3      libfftw3.so    pkgconfig
> libfftw3f.la  libfftw3f.so.3.1.2  libfftw3.so.3
>
> Below I've highlighted the possible error statements I could find in output
> from 'configure' and 'make mdrun'
>
> --
ORNL/UT Center for Molecular Biophysics cmb.ornl.gov
865-241-1537, ORNL PO BOX 2008 MS6309
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