[gmx-users] question on ffG43a1p force field

[Justin Lemkul]

On 8/27/19 11:17 AM, Lei Qian wrote:
> Hi Dr. Lemkul,
>
> Thank you for your reply.
> I have sent the links to you. Hope they could reach to you.
> The links include three log files.
> 1. WT protein running for 1ns production step.(wall time: 1h40min).
> 2. WT protein running for 10ns production step (wall time: 6d09h17).
> 3. Mutant protein running for 1ns production step. (wall time: 17h30min).
>
>  From the log, I can find each of them was run on one node with 24 cores.
> It seems the wall times for all these three files do not have linearly
> proportional relationship.

Please share the .log files with the list, not just with me.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Assistant Professor
Office: 301 Fralin Hall
Lab: 303 Engel Hall

Virginia Tech Department of Biochemistry
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129
http://www.thelemkullab.com

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