[gmx-users] Gromacs on Ubuntu 17.04

Szilárd Páll pall.szilard at gmail.com
Sat May 6 21:41:25 CEST 2017


Firstly, please use the *official* GROMACS installation guide:
Otherwise, if using "alternative" guides, please contact the authors of
those (and BTW this particular guide is outdated too).

As Åke correctly pointed out, this is not an issue with gcc support in
GROMACS, but an issue with the incompatibility of CUDA (including the
latest 8.0) with anything newer than gcc 5.

That's because NVIDIA does not provide updates for their CUDA toolkit
releases (unless you're a paying customer) and they block all compilers
they did not test  at the time of the CUDA toolkit; hence, nvcc will label
gcc 6 "unsupported".

The workaround is to install a previous version of gcc, Ubuntu Zesty should
have gcc 5 in the repositories. Make sure to pass the newly installed gcc
to cmake when configuring the GROAMCS build. For details see the above
linked install guide.


On Fri, May 5, 2017 at 6:51 PM, De Crisci, Antonio (NRCan/RNCan) <
antonio.decrisci at canada.ca> wrote:

> Hello,
> Would like to use Gromacs CPU/GPU on my Ubuntu 17.04 system. I have been
> following these instructions, and has been working well till the 'build and
> install' part:
> http://www.nvidia.com/object/gromacs-installation.html
> The problem its saying is that Gromacs doesn't support GNC/GCC versions
> greater than 5. I would rather not have to uninstall GCC or have to
> downgrade to Ubuntu 16.04. Is there a workaround this?
> Thanks,
> Anthony
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