Jon Grumer
Hi @JonnoDean! Hmm not sure, never seen this. I suppose it has to do with your MPI implementation/system setup. Maybe first make sure that everything really compiles well, without any...
Hi Martin, Yes, the read speed is indeed one of the most limiting factors, and the self-consistent process is in general tricky parallelize, with many bottlenecks. While e.g. rangular or...
Thanks @AnjaApp, great advice!
Dear Martin, Great to hear that you are learning GRASP, and welcome to the community! Alright, so what you need to do in order to use `rcsfinteract` like that, is...
I'm pretty sure that flag is (or at least was) needed, but don't remember on top of my head why.
Ok - I know this should be in a separate PR, but to speed things up a bit - I added the mkdir fix we found in `mpi90/sys_mkdir` and also...
Ok great! I'll try setting `BLA_VENDOR` then, but seems unreasonably complicated...but we still need to set -mkl to make sure MKL is used also for all the other things, or...
@mortenpi Do you mind answering this perhaps? You're the CMake expert here ;) Once we have settled on a way to customize the CMake build, this info should be given...
Hi @YenochQin, if the CPU usage goes down you should check the disk reading/writing - the RMCDHF code is reading the spin-angular coefficients from the mcp-files calculated by the RANGULAR...
You can of course also try to make the RMCDHF calculation smaller, more compact, and then expand the CSF-space in the subsequent RCI calculation - which is much faster (essentially...