[gmx-users] gromacs 2018 for GPU install on cluster with truly static libraries?

[Shayna Hilburg]

Hi all,

I'm trying to install GROMACS 2018 for use on GPUs. We typically keep the
software on the master node and just call it through a mounted drive on the
compute nodes. However, despite using static library tags, it appears there
are still dependencies. It works fine on our master node but not on the
compute nodes yet.
Does anyone have a method for installing and reliably running GROMACS in
this way (with all libraries in a prescribed location)? Any help would be
appreciated please! At least a list of which libraries we need to manually
install

Some information:
-We tried these 2 different install methods in our efforts:
cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_GPU=on
-DCMAKE_INSTALL_PREFIX=/mnt/shared/gromacs2018 -DBUILD_SHARED_LIBS=OFF
-DGMX_FFT_LIBRARY=fftw3 -DCUDA_TOOLKIT_ROOT_DIR=/mnt/shared/cuda8
-DGMX_PREFER_STATIC_LIBS=ON

*cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_GPU=on
-DCMAKE_INSTALL_PREFIX=/mnt/shared/gromacs2018 -DGMX_BUILD_SHARED_EXE=OFF
-DGMX_FFT_LIBRARY=fftw3 -DCUDA_TOOLKIT_ROOT_DIR=/mnt/shared/cuda8*

Thank you!
Shayna


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Shayna Hilburg
Doctoral Candidate
Massachusetts Institute of Technology
Department of Materials Science and Engineering
Program in Polymers and Soft Matter
Alexander-Katz <http://soft-materials.scripts.mit.edu/www/> Group