GROMACS version: 2020.3
GROMACS modification: No
I could get a working MDrun of GROMACS 2020.3 on High Sierra 10.13. Still, I had to set -ntmpi to 1 to avoid getting fatal errors. It worked fine but slower that what the system is actually capable of as the GPU and only one MPI thread worked together. However, segmentation faults occur on Catalina.
So basically, on 10.13 GROMACS could not be compiled with multi-threading. And unfortunately the Catalina update makes GROMACS mdrun completely unusable due to segmentation fault. I came across a response suggesting setting env variable MACOSX_DEPLOYMENT_TARGET=10.14. (Should i just type set MACOSX_DEPLOYMENT_TARGET=10.14 for that?).
I understand this is an OS X fault (I guess). However, If there is an older MacOS version (e.g., 10.11, 10.12 on which GROMACS 2020.3 runs without openMPI or seg fault issues. Thanks in advance for your valuable help.
System: Macbook Pro Retina 15’, Intel core i7 quad-core 2.5 GHz, Nvidia GT750M, 16Gb RAM (the same problem occurs on: Imac 5k 2017, Core i7 quad-core, AMD Radeon Pro 580, 16 Gb RAM)