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 lam-7.1.4 fftw-3.2 gsl-1.11 gromacs-4.0 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. Cheers, -Nicholas Geraedts
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