RHEL7 build / installation

User discussions
1

GROMACS version:2021.1
GROMACS modification: No
I’ve run into an issue building installing on RHEL7 which is still using glibc 2.17. I’ve found a workaround, but it’s somewhat awkward, so I wonder if someone knows a better one. I’m building with gcc 10.2.0, since I already had installed a copy of that on my system for other purpose. I’m using:
cmake3 … -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON
-DGMX_GPU=CUDA -DCMAKE_C_COMPILER=/usr/local/gcc/gcc-10.2.0/bin/gcc
-DCMAKE_CXX_COMPILER=/usr/local/gcc/gcc-10.2.0/bin/g++
-DCMAKE_PREFIX_PATH=/usr/local/gcc/gcc-10.2.0/
Configuration works fine, but all “make check” tests fail indicating a library version issue unless I first put the gcc-10.2.0 directory on LD_LIBRARY_PATH.

Similarly, for actual use GMXRC doesn’t work for me unless I similarly modify LD_LIBRARY_PATH first. It works fine if I do, but then loading other useful modules (e.g. chimera) which requires a different path breaks things. E.g.:

gmx -h
[normal output]
module load chimera
gmx -h
gmx: /opt/UCSF/Chimera64-1.14/lib/libgomp.so.1: version GOMP_4.0' not found (required by /usr/local/gromacs/bin/../lib64/libgromacs.so.6) gmx: /opt/UCSF/Chimera64-1.14/lib/libgomp.so.1: version GOMP_4.5’ not found (required by /usr/local/gromacs/bin/…/lib64/libgromacs.so.6)

Obviously, I can load and unload chimera (or other packages) as neeed, but this is kind of pain. Seems like there must be a better way…

Thanks!

Regards,
-jh-