Although they never take the whole supercomputer, so if you have the whole supercomputer for yourself and the calculations do not depend on each other you can run many in parallel
My job was doing quantum chemistry simulations for a few years, so I think I can comprehend the scale actually.
I had access to one of the top-50 supercomputers and codes just do not scale to that number of processors for one simulation independently of system size (even if they had let me launch a job that big, which was not possible)
Ahh for MD I mostly used DFT with VASP or CP2K, but then I was not working on the same problems. For thorny issues (biggish and plain DFT fails, but no MD) I had good results using hybrid functionals and tuning the parameters to match some result of higher level methods. Did you try meta-GGAs like SCAN? Sometimes they are suprisingly decent where PBE fails catastrophically...
You could also try to fit an ML potential to some expensive method, but it’s very easy to produce very wrong things if you don’t know what you’re doing (I wouldn’t be able for one)
Although they never take the whole supercomputer, so if you have the whole supercomputer for yourself and the calculations do not depend on each other you can run many in parallel
.
My job was doing quantum chemistry simulations for a few years, so I think I can comprehend the scale actually. I had access to one of the top-50 supercomputers and codes just do not scale to that number of processors for one simulation independently of system size (even if they had let me launch a job that big, which was not possible)
.
Ahh for MD I mostly used DFT with VASP or CP2K, but then I was not working on the same problems. For thorny issues (biggish and plain DFT fails, but no MD) I had good results using hybrid functionals and tuning the parameters to match some result of higher level methods. Did you try meta-GGAs like SCAN? Sometimes they are suprisingly decent where PBE fails catastrophically...
You could also try to fit an ML potential to some expensive method, but it’s very easy to produce very wrong things if you don’t know what you’re doing (I wouldn’t be able for one)