[gmx-users] Short how-to for installing GROMACS with CUDA ...

Téletchéa Stéphane stephane.teletchea at univ-nantes.fr
Thu Dec 17 19:00:28 CET 2015

Le 17/12/2015 18:06, Szilárd Páll a écrit :
> PS: One more thing. If the CUDA SDK samples linked against the CUDA runtime
> library (libcudart) did really work and gmx/mdrun did not (assuming the
> same driver/kernel module), the only reasonable explanation I can think of
> is that the two were using different runtimes. Note that GROMACS sets
> RPATH, so it does not need nor is it affected by LD_LIBRARY_PATH tinkering
> while the SDK samples need LD_LIBRARY_PATH to point to the correct
> libcudart!

OK, I'll open a bug report on it, and for the purging of configuration 
of course I did pay a lot of attention to this, again I went straight to 
the point
for newcomers so they have an "executive résumé", but this seems also
strange to me, so we'll continue on the bug report :-)
This will certainly be in January now, when the machine will not be busy 
anymore :-)



Assistant Professor, UFIP, UMR 6286 CNRS, Team Protein Design In Silico
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