[gmx-users] Gromacs Installation troubles

Nicholas Geraedts ngeraedts at gmail.com
Tue Nov 18 01:59:22 CET 2008

I'm trying to get Gromacs installed on our systems, but I've been running
into one error after another. We are running CentOS5 x86-64 with all the
latest updates.

I've got the following packages downloaded

I installed them in the following order with the following commands:

cd lam-7.1.4 && ./configure && make && make install
cd ../fftw-3.2 && ./configure --enable-float && make && make install
cd ../gsl-1.11 && ./configure && make && make install
cd ../gromacs-4.0 && ./configure --enable-mpi && make && make install &&
make links

I've got two problems when I try to run an MPI-based simulation. First, the
system complains that libgslcblas.so.0 is missing. Searching for this finds
that it has been installed in /usr/local/lib. 'ldconfig -p' doesn't show the
library installed, and from what I understand, the library should be
installed in /usr/local/lib64.

Secondly, shouldn't the configure option of '--enable-mpi' create an
executable named mdrun_mpi? I have used this in previous installations, but
it doesn't seem to have been compiled.

Any help would be greatly appreciated.

-Nicholas Geraedts
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