Hello, I am about to perform DFT(quantum espresso) + MD (LAMMPS) calculations and I would like to apply for supercomputer time in order to perform the calculations. However, in the application I am asked about the requirements of my project. However, I can’t estimate the hardware requirements based on my problem for both the quantum espresso and LAMMPS. Is there anyone who can provide me with some basic guidelines on how to do this?
Any help is much appreciated
It’s hard to provide advice from your scant description. If you are simulating the same sample at both QM and MD levels, then the bottleneck for computational resources will be quantum espresso. However, I suspect you may wish to simulate a larger sample at the MD level and only a subset of it at the QM level. If that’s the case, you need to run a few test calculations on representative samples for both QM and MD software and work out yourself how much you want to achieve in the timeframe of your project. I won’t go any further into this discussion as it is slightly off-topic here.