[gmx-users] Gromacs Installation troubles

Jussi Lehtola jussi.lehtola at helsinki.fi
Tue Nov 18 11:16:30 CET 2008

On Tue, 2008-11-18 at 02:13 -0800, Nicholas Geraedts wrote:
> Mark - I've followed the instructions on the wiki. The last step says
> to email the mailing list, as I have done. I'm not sure about your
> comment for not needing a complete make if we're looking for MPI.
> There are situations where the program will be used in
> single-processor mode, as well as MPI. I'm not too concerned with the
> time it takes to compile all of this (it's only about 8 minutes for
> the whole lot).
> Jussi - I'm trying to compile the packages myself since the pre-made
> RPM's don't seem to install the libraries needed. Furthermore, the LAM
> RPM would constantly complain about not being able to find gcc-g77 - a
> package found in CentOS4 but not CentOS5 (it's now referred to as
> compat-gcc-34-g77 - the names don't agree so rpm complains). Also,
> installing LAM from yum fails to put the required binaries where they
> belong! There's no lamboot, mpmirun, lamhalt, etc to be found anywhere
> in the path. I've found that it's often much less of a headache if you
> can find the source and start from scratch (this is the FreeBSD child
> in me talking). 

Don't use the binary RPMs from gromacs.org, just use Fedora / Fedora
EPEL + yum as I instructed a couple of mails ago. You should never use
rpm's compiled for another distribution or architecture when you have
native ones available.
Jussi Lehtola, FM, Tohtorikoulutettava
Fysiikan laitos, Helsingin Yliopisto
jussi.lehtola at helsinki.fi, p. 191 50632
Mr. Jussi Lehtola, M. Sc., Doctoral Student
Department of Physics, University of Helsinki, Finland
jussi.lehtola at helsinki.fi

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