Ubuntu package built with GPU support does not work

User discussions
1

GROMACS version: 2020.1-Ubuntu-2020.1-1
GROMACS modification: Yes/No (not sure?)

I have installed Gromacs using the Ubuntu (20.04) Synaptic Package Manager. That is supposed to install the correct dependencies. I chose all the options: gromacs, gromacs-data, gromacs-mpich, gromacs-openmpi, libgromacs-dev, libgromacs5, libjgromacs-java.

Before I have installed the software, I made sure that my Nvidia GPU card (GeForce GT 1030) is active and that is is 100% used with a GPU test.

I have Cuda V10.1.243 installed.

When I run $ gmx pdb2gmx --version
I get the following output:
:-) GROMACS - gmx pdb2gmx, 2020.1-Ubuntu-2020.1-1 (-:
GROMACS: gmx pdb2gmx, version 2020.1-Ubuntu-2020.1-1
Executable: /usr/bin/gmx
Data prefix: /usr
Working dir: /home/gert
Command line:
gmx pdb2gmx --version

GROMACS version: 2020.1-Ubuntu-2020.1-1
Precision: single
Memory model: 64 bit
MPI library: thread_mpi
OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64)
GPU support: disabled
SIMD instructions: SSE2
FFT library: fftw-3.3.8-sse2-avx
RDTSCP usage: disabled
TNG support: enabled
Hwloc support: hwloc-2.1.0
Tracing support: disabled
C compiler: /usr/bin/cc GNU 9.3.0
C compiler flags: -msse2 -fexcess-precision=fast -funroll-all-loops
C++ compiler: /usr/bin/c++ GNU 9.3.0
C++ compiler flags: -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp

As you can see, the GPU support is disabled?

Any hint on how to fix that?
Thanks a lot and best wishes
Gert Kruger

2

Binaries distributed by package managers attempt to be universal, and since they are pre-compiled, they have no ability to make use of specific hardware or software optimizations on your computer. Install from source, not from package managers.

3

Thanks! I was hoping one could easily fix that. Will do!