From cecb31d6a93699d98d92434974f5654cbb1fac56 Mon Sep 17 00:00:00 2001 From: Rafael Ravedutti Date: Mon, 7 Mar 2022 14:49:38 +0100 Subject: [PATCH] Update params for argon_1000 test case Signed-off-by: Rafael Ravedutti --- data/argon_1000/mdbench_params.conf | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/data/argon_1000/mdbench_params.conf b/data/argon_1000/mdbench_params.conf index ce32ff7..836e678 100644 --- a/data/argon_1000/mdbench_params.conf +++ b/data/argon_1000/mdbench_params.conf @@ -1,10 +1,11 @@ mass 39.94 sigma 0.0062220 epsilon 0.0000096960 -ntimes 1000 +ntimes 250000 dt 0.001 temp 80 x_out_freq 500 v_out_freq 5 -cutforce 9.0 -reneigh_every 5 +cutforce 0.9 +reneigh_every 100 +nstat 125000