Threaded force and stress (!338) · Merge requests · QEF - Quantum ESPRESSO Foundation / q-e

Ye Luo requested to merge ye-luo/q-e:threading-stress into develop Feb 25, 2019

This PR improves the OpenMP threading of force and stress computation. I was looking at Si63Ge-vc-relax test case. By decreasing the number of MPI ranks and increasing the OpenMP threads, the slowing-down routines of force and stress computation are investigated and enabled with OpenMP threading.

PS: I noticed that the parallel build is failing due to out-of-date dependence file. make depend will be needed before the release.

Threaded force and stress

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