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

[Richard Broadbent]

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?

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