Re: [AMBER] combination of CHAMBER prmtop and pmemd.cuda is causing serious instability

From: Mark Williamson <>
Date: Tue, 20 Dec 2011 10:22:59 +0000

On 12/20/11 10:03, Marc van der Kamp wrote:
> Hi Ross,
> Thanks, I noticed that bugfix.20 is there now!
> I applied it and compiled a fresh pmemd.cuda_SPDP.
> However, when I ran my test job with this, I got the same issue as I had
> before: energies increase (and VIRIAL decreases) signficantly in 200 steps
> of NPT MD (but not 200 steps of NVT MD).
> See the attached files, run with pmemd (*.cpu) and with pmemd.cuda_SPDP
> (*.SPDP)
> I will try doing a completely clean installation, including AmberTools 1.5,
> next.
> Thanks,
> Marc

Dear Marc,

We are looking into this; I think there is an issue with what was cherry
picked into this, please bear with us.



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Received on Tue Dec 20 2011 - 02:30:05 PST
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