Gromacs Installation Issue – AMD Community

Dear Community,


This is Pim, a new EPYC user. I just DIYed a workstation as following:

    – Supermicro H11DSi

    – EPYC 7B12 * 2

    – Samsung RECC 3200 32G * 16

    –  Samsung 980 Pro 2t

    – Centos 7 installed

I’m trying to compile and install gromacs from .tar.gz. I referred to following official document and prepared AOCC 4.0 & AOCL 4.0 environments, accordingly (by downloading and installing .rpm from AMD site).


However, when I tried to compile with clang/clang++, the configure can be down while  all the make check items were failed (saying SEGFAULT):

    $ cmake .. -DCMAKE_C_COMPILER=clang -DCMAKE_CXX_COMPILER=clang++ -DGMX_FFT_LIBRARY=fftw3 -DFFTWF_LIBRARY=/opt/AMD/aocl/aocl-linux-aocc-4.0/lib_LP64/ -DFFTWF_INCLUDE_DIR=/opt/AMD/aocl/aocl-linux-aocc-4.0/include_LP64/

    $ make -j200

    $ make check -j200


Would someone help on this?

Great appreciations in advance.




Read more here: Source link