Re: [easybuild] Gromacs GPU and view a complete log

2017-07-15 Thread Fotis Georgatos
Hi Javier, You might wish to be aware that up to v2.9.0 we had a couple more goolfc GROMACS builds: https://github.com/easybuilders/easybuild-easyconfigs/tree/easybuild-easyconfigs-v2.9.0/easybuild/easyconfigs/g/GROMACS (ah, those memorable hackathons in Cyprus, we were doing really cool stuff

Re: [easybuild] Gromacs GPU and view a complete log

2017-07-13 Thread Kenneth Hoste
Hi Javier, On 12/07/2017 22:22, Javier Antonio Ruiz Bosch wrote: Hi, easybuilders. My HPC has a GPU node that consists of 2 Nvidia K80 GPU cards. I recently need to install GROMACS to run it on that GPU node. I searched a few days ago and I did not found easyconfig of GROMACS for GPU so I

Re: [easybuild] Gromacs GPU and view a complete log

2017-07-12 Thread Vanzo, Davide
Javier, Yes, I also have the libnvidia-ml.so library in /usr/lib64/nvidia. The patch seem to point to a custom path. It would probably be worth hearing Ake. Usually codes that use CUDA can be compiled in a node that does not have GPUs, as long as CUDA is available for linking. In this case