GROMACS version: 2020.2
GROMACS modification: No
I was trying to install GROMACS 2020.2 on a supercomputer (Summit) with MPI enabled. However, some of the tests failed during the process of make check. I didn’t encounter any errors while running make before I ran make check. There are a bunch of segmentation faults and the last few errors seem to be related to the lack of some tpr file topol.tpr, but I wasn’t entirely sure how I should solve the errors that I had. I’ve printed STDOUT of make check to make.log, which can be downloaded
here. The command that I used to compile GROMACS was cmake .. -DCMAKE_INSTALL_PREFIX=/projects/${USER}/pkgs/gromacs/2020.3 -DGMX_SIMD=AVX2_256 -DGMX_MPI=on -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON if this matters.
Could anyone give me some suggestions about dealing with this issue? I appreciate any experiences shared!