Thanks, thats exact what I was looking for.
Stephan
Gesendet: Dienstag, 04. Juni 2013 um 22:28 Uhr
Von: "Justin Lemkul"
An: "Discussion list for GROMACS users"
Betreff: Re: [gmx-users] GPU problem
On 6/4/13 3:52 PM, lloyd riggs wrote:
> Dear All or anyone,
On 6/4/13 3:52 PM, lloyd riggs wrote:
Dear All or anyone,
A stupid question. Is there an script anyone knows of to convert a 53a6ff from
.top redirects to the gromacs/top directory to something like a ligand .itp?
This is usefull at the moment. Example:
[bond]
6 7 2gb_5
to
[b
Dear All or anyone,
A stupid question. Is there an script anyone knows of to convert a 53a6ff from .top redirects to the gromacs/top directory to something like a ligand .itp? This is usefull at the moment. Example:
[bond]
6 7 2 gb_5
to
[bonds]
; ai aj fu
"-nt" is mostly a backward compatibility option and sets the total
number of threads (per rank). Instead, you should set both "-ntmpi"
(or -np with MPI) and "-ntomp". However, note that unless a single
mdrun uses *all* cores/hardware threads on a node, it won't pin the
threads to cores. Failing to
On 06/04/2013 11:22 AM, Chandan Choudhury wrote:
Hi Albert,
I think using -nt flag (-nt=16) with mdrun would solve your problem.
Chandan
thank you so much.
it works well now.
ALBERT
--
gmx-users mailing listgmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
* Ple
Hi Albert,
I think using -nt flag (-nt=16) with mdrun would solve your problem.
Chandan
--
Chandan kumar Choudhury
NCL, Pune
INDIA
On Tue, Jun 4, 2013 at 12:56 PM, Albert wrote:
> Dear:
>
> I've got four GPU in one workstation. I am trying to run two GPU job with
> command:
>
> mdrun -s md
Dear:
I've got four GPU in one workstation. I am trying to run two GPU job
with command:
mdrun -s md.tpr -gpu_id 01
mdrun -s md.tpr -gpu_id 23
there are 32 CPU in this workstation. I found that each job trying to
use the whole CPU, and there are 64 sub job when these two GPU mdrun
submitte
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