Hi Jason,
Good points. I don't expect developers to support different compilers
for different executables.
But it was good to learn about netcdf.mod.
Marc
On 12 July 2013 15:21, Jason Swails <jason.swails.gmail.com> wrote:
> On Fri, Jul 12, 2013 at 9:53 AM, Marc van der Kamp <marcvanderkamp.gmail.com
>> wrote:
>
>> Many thanks for the quick response (as always!)
>> Removing $AMBERHOME/include/netcdf.mod (manually) indeed did the trick.
>>
>> BTW, Jason's suggestion that would allow ./configure bypass the NetCDF
>> configure altogether if the existing NetCDF 'works', sounds great.
>> My incompatible netcdf.mod was indeed likely due to using different
>> compilers previously, but I think there may be good reasons to use
>> different compilers for different executables, e.g. sander.MPI and
>> pmemd.cuda.
>>
>
> This is quite difficult to support from a developer's perspective, since it
> adds many degrees of freedom that will in all likelihood never get tested
> pre-release. (Of course I've done the same thing myself on at least one
> supercomputer...)
>
>
>
> While I don't propose purposely trying to disallow multiple compilers for
> the same installation, this should be considered an expert option. Better
> solutions IMO are to 1) maintain separate Amber installations and use
> something like the 'module' program manage the different installations (you
> can write your own module files on clusters or install it on your own
> machine:
> http://modules.sourceforge.net/
> ) or 2) Just use the GNU compiler for everything.
>
> All the best,
> Jason
>
> --
> Jason M. Swails
> Quantum Theory Project,
> University of Florida
> Ph.D. Candidate
> 352-392-4032
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Received on Fri Jul 12 2013 - 08:00:02 PDT
