[gmx-users] Re: gInstallation Problems with Gromacs4.6

[Mark Abraham]

On Tue, Mar 5, 2013 at 5:00 AM, Abhishek Acharya <aacharya at iitk.ac.in>wrote:

> Hello Mark
> Sorry for the misunderstanding. Actually i did not provide any extra flags
> to cmake. I generally edit the CMakeCache.txt file to provide the proper
> paths. I somehow felt that was easier to do. I didn't think that could
> lead to errors. I have installed gromacs 4.6 on multiple systems using the
> same procedure, same mpi and fftw versions,  using shared libraries, but
> only on HPC  i got the mentioned error. So you can imagine my surprise on
> getting such an error.  And i was more surprised when it got configured
> successfully on disabling the shared library flag. If there is problem
> with cmake then i expect it, to give the same error irrespective of
> whether i enable shared libraries or not. Just my thoughts.
>

In theory, there should be no difference. In practice, shared libraries can
cause trouble on various HPC platforms.

The supported way to configure MPI+FFTW is to use an MPI wrapper compiler
(e.g. the command I suggested four days ago) and to follow the installation
instructions. There should be no need to edit the cache for this kind of
normal installation. Because we can have no idea what you've done to the
cache, we can't help you solve any problems, I'm afraid.

Mark