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.
Thanks,
Mark
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Received on Tue Dec 20 2011 - 02:30:05 PST
