[gmx-users] Gromacs 2018 and GPU

[Justin Lemkul]

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

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Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

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