From aac62fd88ec597a800d3f1af8e62a692af9701cf Mon Sep 17 00:00:00 2001 From: Andrew Emerson <a.emerson@cineca.it> Date: Mon, 21 Feb 2022 15:24:45 +0000 Subject: [PATCH] Update README.md of QE --- quantum_espresso/README.md | 10 +++++++--- 1 file changed, 7 insertions(+), 3 deletions(-) diff --git a/quantum_espresso/README.md b/quantum_espresso/README.md index 636238a..64e5555 100644 --- a/quantum_espresso/README.md +++ b/quantum_espresso/README.md @@ -228,11 +228,15 @@ sbatch myjob ## UEABS test cases +In the following table we give the test sets available with this respository. We include here the small test A input +since it allows rapid testing of the QE installation, but for benchmark purposes it has been superseded with the medium input +(test case C). + | UEABS name | QE name | Description | k-points | Notes| |------------|---------------|-------------|----------|------| -| Small test case | AUSURF | 112 atoms | 2 | < 4-8 nodes on most systems | -| Large test case | GRIR443 | 432 | 4| Medium scaling, often 20 nodes | -| Very Large test case | CNT | Carbon nanotube | | Large scaling runs only. Memory and time requirements very high| +| test case A (small) | AUSURF | 112 atoms | 2 | < 4-8 nodes on most systems | +| test case C (medium)| GRIR443 | 432 | 4| Medium scaling, often 20 nodes | +| test case B (large) | CNT | Carbon nanotube | | Large scaling runs only. Memory and time requirements very high| __Last updated: 22-October-2020__ -- GitLab