From 3ae2ef7db508e5cf7138b2d09d7734580c2c7c98 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ole=20Sch=C3=BCtt?= Date: Wed, 2 Mar 2022 00:00:06 +0100 Subject: [PATCH] benchmarks: Tune RI-MP2_ammonia.inp to emphasis dgemms --- benchmarks/QS_single_node/RI-MP2_ammonia.inp | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/benchmarks/QS_single_node/RI-MP2_ammonia.inp b/benchmarks/QS_single_node/RI-MP2_ammonia.inp index 1bb0858a6d..e7e9b1dc29 100644 --- a/benchmarks/QS_single_node/RI-MP2_ammonia.inp +++ b/benchmarks/QS_single_node/RI-MP2_ammonia.inp @@ -20,10 +20,10 @@ &END RI_MP2 &INTEGRALS &WFC_GPW - CUTOFF 150 - REL_CUTOFF 35 - EPS_FILTER 1.0E-9 - EPS_GRID 1.0E-8 + CUTOFF 40 + REL_CUTOFF 10 + EPS_FILTER 1.0E-6 + EPS_GRID 1.0E-5 &END &END INTEGRALS MEMORY 3000 @@ -34,10 +34,10 @@ &SUBSYS &CELL ABC [angstrom] 5.048 5.048 5.048 - MULTIPLE_UNIT_CELL 1 1 2 + MULTIPLE_UNIT_CELL 1 2 2 &END CELL &TOPOLOGY - MULTIPLE_UNIT_CELL 1 1 2 + MULTIPLE_UNIT_CELL 1 2 2 &END TOPOLOGY &COORD N 0.988906 0.988906 0.988906