Dear all, I am performing a "relax" calculation with QE 7.3.1 using PBE+U. The system has 576 atoms (2920 electrons). I am running this calculation on our supercomputer using 6 nodes (288 cores). Each node has two Intel(R) Xeon(R) Platinum 8268 CPU @ 2.90GHz and 192 GB RAM. QE has been compiled with intel compilers.
While a scf cycle completes in a reasonable time frame (~1 hour), force calculation at the end of each scf cycle takes about 5.5 hours. I was wondering if there is any way, without increasing the number of cores, to speed up the force calculations. Waiting for your suggestions. With regards, Prasenjit Ghosh IISER Pune
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