[gmx-users] compiling on different architecture than the compute nodes architecture

Carsten Kutzner ckutzne at gwdg.de
Wed Feb 6 19:12:38 CET 2013


On Feb 6, 2013, at 6:03 PM, Richard Broadbent <richard.broadbent09 at imperial.ac.uk> wrote:

> Dear All,
> I would like to compile gromacs 4.6 to run with the correct acceleration on the compute nodes on our local cluster. Some of the nodes have intel sandy-bridge whilst others only have sse4.1 and some (including the login and single core job nodes) are still stuck on ssse3 (gmx would use sse2 acceleration here).
> Installing several versions is not a problem however, I'm not sure how to make cmake build a version of the code that is not using the acceleration for the system on which the code is being compiled. Restrictions on job sizes makes running the compilation on the sandy-bridge nodes almost impossible. Can anyone let me know which flags cmake needs to enable avx-256 acceleration?


Try ccmake to have a look at the variables you can define and what values they can be set to.

> my standard cmake line is:
> $ CC=mpiicc CXX=mpiicpc ; cmake -DGMX_OPENMP=ON  -DGMX_MPI=ON -DGMX_DOUBLE=ON -DGMX_GPU=OFF -DGMX_PREFER_STATIC_LIBS=ON -DGMX_FFT_LIBRARY=mkl -DMKL_INCLUDE_DIR=$MKLROOT/include -DMKL_LIBRARIES="$MKLROOT/lib/intel64/libmkl_core.so;$MKLROOT/lib/intel64/libmkl_intel_lp64.so;$MKLROOT/lib/intel64/libmkl_sequential.so" -DCMAKE_INSTALL_PREFIX=$HOME/libs/gromacs  ../
> Thanks,
> Richard
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