Hi there,
I am trying to perform a cluster expansion of a quinary alloy using mmaps to both use memc2 and mcsqs + sqs2tdb so I can obtain the phase diagram (memc2) and CALPHAD input database (mcsqs + sqs2tdb). We are evaulating the structures from mmaps using a MACE MLIP. I have set this up and it seems to be running well. How long should the cluster expansion take? It has been running on a single core (I dont see a way to multiprocess the code?) for over 8 days now and the log says:
Maps version 3.48
The internal database of structures extends at least up to 4 atoms/unit cell, see predstr.out
Among structures of known energy, true ground states differ from fitted ground states
New ground states with at most 5 atoms/unit cell predicted , see predstr.out
Crossvalidation score: 0.3636
Which implies it to me that it needs longer - is this expected? mmaps also requires ~200GB of memory, is this normal?
I have also noticed that mmaps appears to be saving over structures? For example, structure 230 was just re-done by mmaps but we are at 790 total structures. I assume this is to remove a structure which isn’t a minimum from the CE?
Any assistance would be much appreciated.
All the best,
Joe