[gmx-users] gromacs 2018 for GPU install on cluster with truly static libraries?
mark.j.abraham at gmail.com
Mon Jul 23 02:11:04 CEST 2018
CMake will link to whatever it is allowed to find. What does ldd on the
executable report as the libraries being dynamically linked? Those are the
ones that cmake found for which there were apparently no static equivalents.
On Sun, Jul 22, 2018, 18:16 Shayna Hilburg <shilburg at mit.edu> wrote:
> 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
> 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
> *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 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
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