Thanks, Mark. I've post it on the bugzilla. I'm glad to try the new assembly
loops on BG/P as well.
Lanyuan
From: mark.abra...@anu.edu.au
To: gmx-users@gromacs.org
Date: Wed, 9 Jun 2010 07:48:26 +1000
Subject: Re: RE: [gmx-users] PME problem on BG/P cluster
- Original Message
- Original Message -
From: LuLanyuan
Date: Wednesday, June 9, 2010 2:10
Subject: RE: [gmx-users] PME problem on BG/P cluster
To: gmx-users@gromacs.org
---
|
> Dear Mark,
> When I set NOASSEMBLYLOOPS to 1, the simu
] PME problem on BG/P cluster
- Original Message -
From: LuLanyuan
Date: Saturday, June 5, 2010 2:01
Subject: [gmx-users] PME problem on BG/P cluster
To: gmx-users@gromacs.org
> Hello,
> I got a weird problem by running Gromacs 4.0.7 on a BG/P machine ("Intrepid"
>
- Original Message -
From: LuLanyuan
Date: Saturday, June 5, 2010 5:04
Subject: RE: [gmx-users] PME problem on BG/P cluster
To: gmx-users@gromacs.org
---
|
> Hi,
> Thanks for all the suggestions.
> Actually I a
first guess is that it
may due to fftw and then tried it with fftpack. However, I also did many tests
with fftw-3 and got similar results.
Thanks,
Lanyuan Lu
> Date: Fri, 4 Jun 2010 19:32:45 +0200
> From: sp...@xray.bmc.uu.se
> To: gmx-users@gromacs.org
> Subject: Re: [gmx-users] PME p
On 2010-06-04 17.49, LuLanyuan wrote:
> Hello,
> I got a weird problem by running Gromacs 4.0.7 on a BG/P machine
> ("Intrepid" at Argonne national lab).
> The simulated system is a box of SPC water with 648,000 atoms and all MD
> simulations were performed on 256 CPU cores with MPI. The compilin
- Original Message -
From: LuLanyuan
Date: Saturday, June 5, 2010 2:01
Subject: [gmx-users] PME problem on BG/P cluster
To: gmx-users@gromacs.org
---
|
> Hello,
> I got a weird problem by running Gromacs 4.0.7 on a BG/P mac
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