Re: [gmx-users] GPU problem

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 mailmd2...@gmail.com wrote: Dear: I've got four GPU in one workstation. I am trying to run two GPU job with

Re: [gmx-users] GPU problem

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 *

Re: [gmx-users] GPU problem

-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 pin

RE:[gmx-users] GPU problem

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 c0, c1, ... 6 7 2

Re: [gmx-users] GPU problem

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

Aw: Re: [gmx-users] GPU problem

Thanks, thats exact what I was looking for. Stephan Gesendet:Dienstag, 04. Juni 2013 um 22:28 Uhr Von:Justin Lemkul jalem...@vt.edu An:Discussion list for GROMACS users gmx-users@gromacs.org Betreff:Re: [gmx-users] GPU problem On 6/4/13 3:52 PM, lloyd riggs wrote: Dear All or anyone, A