Dear Material project users
In Egypt we are about to invest some money from a project fund to Buy or Rent a high performance computer to calculate the magnetic, electronic, elastic, and magnetocaloric properties of selected rare-earth transition metal compounds to include R2Fe14B, Nd3Co11B4.
The problem is we have to state in our request for this fund how much computer CPU usage will be required for say a 60-atom model to run. Therefore, we want CPU requirements versus the number of atoms for VASP. Also need to estimate how many times these models will need to be executed to perform the field, temperature ranges, first and second order phase transitions, magnetization, specific heat, entropy, and MCE properties i.e. the isothermal change in entropy and the adiabatic change in temperature in a wide range of magnetic fields and in a temperature range up to the Curie temperature of the studied systems.
I am not sure that we can estimate the number of flops; so far, I have not seen this type of information on the internet for VASP. There are tools, but not clear, if there has been a paper on the subject. The issue I see is that we need to estimate how much computer time to ask for, so if we can get an estimate that would be a good idea. If they give us, 200 or 2000 hours will that, be enough to do what we want? How much computer time/gflops do we ask for?
Thank you for your patience.
Dr / Mohammed Said M. Abu-Elmagd
Ph.D. in theoretical physics
Department of Physics, Higher Institute of Engineering, Shourok Academy, Cairo, Egypt.