[gmx-users] Gromacs 2018 and GPU

paul buscemi pbuscemi at q.com
Fri May 4 18:42:50 CEST 2018

I’ve been struggling for a for several days to get Gromacs-2018 to use my GPU.  I followed the INSTALL instructions ( several times ! ) that are provided in the 2018 tarball

I know that the GPU ( GTX1080)  is installed properly in that it works with Schrodinger and the Nvidia self tests.  Gromacs runs the  MD from the University of Baltimore  lysozyme  example normally  http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/lysozyme/ <http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/lysozyme/>  but only on the 8 threads of the  CPU

Make test  indicates that it sees the GPU, but 

1)  is there a way to definitively determine if the make commands were run properly or that Gromacs was installed properly with the GPU

2) for a linux desktop system with one GPU,  a/the  proper command to run the lysozyme .  I ask since there is indication that with one GPU  (0) it will be dedicated to graphics.

3) is there an up to data set of install instructions for  Gromacs 2018 and Nvidia 9.1 toolkit,  384.11 drivers ?


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