I ask this question cause recently my department want to purchase a HPC cluster mainly for first principle calculation. For now we have three choices:
(1) Per node dual CPU processor (AMD EPYC 7543, 32 cores per CPU, 8 memory channels per CPU), 16 * 32 GB DDR4 RAM. Total 16 computing nodes.
(2) Per node dual CPU processor (AMD EPYC 9334, 32 cores per CPU, 12 memory channels per CPU), 16 * 32 GB DDR5 RAM. Total 8 computing nodes.
(3) Per node dual CPU processor (AMD EPYC 9554, 64 cores per CPU, 12 memory channels per CPU), 24 * 16 GB DDR5 RAM. Tital 8 computing nodes.
I am very hesitant about choosing between three options. The CPU processor in option (1) is a little old, the memory channels are not fully utilized for dual CPU processors in option (2), and the memory per core is only 3 GB in option (3). Each option has its own disadvantages. I am wondering which one would be better for running first-principles software such as VASP, CP2K, and QE. I hope someone could help me make a decision.
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