Bug #2765

Updated by Eric Irrgang over 2 years ago

When run on a machine with more than a few cores, the gmxapi MPI-enabled tests produce a fatal error when trying to set up parallelism resources.

Fatal error:
Your choice of number of MPI ranks and amount of resources results in using 16
OpenMP threads per rank, which is most likely inefficient. The optimum is
usually between 1 and 6 threads per rank. If you want to run with this setup,
specify the -ntomp option. But we suggest to change the number of MPI ranks.

Proposed solution uses additional CMake configuration My inclination is to tap the CLI facility for setting number of OpenMP threads, per the mdrun test fixture suggestion in the terminal output, but I'm not sure this is the right solution since it doesn't seem to sensibly configure be a problem in the execution environment. other GROMACS tests.