Hi all, I’ve got a build (of NWChem) that for some reason fails at the linking step of the executable.
I would like to be able to debug this by making changes in the build directory and then re-running “make link” (which is done as the final part of the build step). However, I’m somewhat thwarted by the fact that the build process sets up a lot of environment variables and the like that don’t seem to be preserved outside the EB process itself. The process of building takes between 30 and 60 minutes before it gets to linking, so re-running from scratch isn’t a feasible option. Is there a way I can somehow tell EasyBuild to generate a “state file” or similar that contains all the environment settings, so that I can just load this file and it will automatically set up the environment ready to run the “make link”? I imagine such a thing would be useful when building many applications. Also, when building NWChem, I discovered that the value that the variable LIBMPI is to be set to (in the nwchem EasyBlock) was hardcoded to a value that doesn’t match the output of “mpiifort -show”. I’ve changed that line in my version of the EasyBlock, but I wonder whether it would be useful to have it set by an automatic process as we can’t necessarily guarantee that all compiler environments need the exact same set of MPI libraries. Thoughts? Thanks, Ben
