On 3/20/15 1:13 PM, Yunlong Liu wrote:
Hi,
I am running my protein with two ligands. Both ligands are small molecules like
ATP. However, my simulation performance drops a lot by adding this two ligands
with the same set of other parameters.
Previously with ligands, I have 30 ns/day with
Hi,
I am running my protein with two ligands. Both ligands are small
molecules like ATP. However, my simulation performance drops a lot by
adding this two ligands with the same set of other parameters.
Previously with ligands, I have 30 ns/day with 64-cpus and 4gpus. But
now I can only gain
Hi Justin,
I am running this simulation on Stampede/TACC. I don't think there are other
processes running on the nodes assigned to me. This is a little weird.
Yunlong
On Mar 20, 2015, at 2:28 PM, Justin Lemkul jalem...@vt.edu wrote:
On 3/20/15 1:13 PM, Yunlong Liu wrote:
Hi,
I am
On 3/20/15 2:32 PM, Yunlong Liu wrote:
Hi Justin,
I am running this simulation on Stampede/TACC. I don't think there are other
processes running on the nodes assigned to me. This is a little weird.
Well, as I said, the .log files will be the definitive source of run settings
and
