[QE-users] Speed up force calculations

[Prasenjit Ghosh]

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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