[gmx-users] Gromacs 2018 and GPU

[Mark Abraham]

Hi,

It's also GROMACS 5.1.2 not the 2018 you reported trying to install. You
need to make sure your terminal has been given access to the GROMACS that
you want to use (see that part of the install guode.).

Also, your CMake line tried to use OpenCL which is not what you want for
running on an Nvidia GPU (even though you can get it to work).

Mark

On Sat, May 5, 2018, 00:55 Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 5/4/18 6:53 PM, paul buscemi wrote:
> > Justin,
> >
> > Here is the install script  and a snippit from the log file .
> >
> > Gromacs runs normally with this ( fresh ) install but without GPU use
> >
> > Paul
> >
> > cmake .. -DGMX_BUILD_OWN_FFTW=ON \
> >               -DGMX_GPU=on   \
> >               -DCUDA_TOOLKIT_ROOT_DIR=/usr/lib/nvidia-cuda-toolkit \
> >              -DGMX_USE_OPENCL=on
> >
> > Command line:
> >    gmx mdrun -deffnm md_0_1
> >
> > GROMACS version:    VERSION 5.1.2
> > Precision:          single
> > Memory model:       64 bit
> > MPI library:        thread_mpi
> > OpenMP support:     enabled (GMX_OPENMP_MAX_THREADS = 32)
> > GPU support:        disabled
>
> Well, here's what you need to know. Something failed in trying to enable
> GPU acceleration. Take a look at the cmake output.
>
> -Justin
>
> --
> ==================================================
>
> Justin A. Lemkul, Ph.D.
> Assistant Professor
> Virginia Tech Department of Biochemistry
>
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