Hi
Just to update,
I used CPU pmemd and had no error msg.
I also note that if ntc=2,ntf=2 I dont get any errors.
But this was done without pmemd.cuda and not pmemd.cuda.MPI.
Im not sure if that could mean anything.
best
DKS
On Sat, Feb 14, 2015 at 11:38 AM, Ross Walker <ross.rosswalker.co.uk> wrote:
> Hi DKS,
>
> This input looks good so I suspect there is something wrong with your
> starting structure - try some CPU runs and see if that gives errors or
> strange simulation artifacts.
>
> All the best
> Ross
>
> > On Feb 14, 2015, at 9:43 AM, BERGY <nucleic81.gmail.com> wrote:
> >
> > Hi, I have pasted the mdin content
> >
> ---------------------------------------------------------------------------------------------
> > prodMD run
> > &cntrl
> > imin=0,irest=1,ntx=7,
> > ntb=2,pres0=1.0 ntp=1, taup=2.0,
> > cut=10.0, ntr=0,
> > ntc=2,ntf=1,
> > tempi=300.0,temp0=300.0,
> > nstlim=500000,dt=0.002,
> > ntpr=1000,ntwr=10000,ntwe=1000, ntwx=1000,
> > ntt=3, gamma_ln=2.0,
> > ig=-1,iwrap=1,ioutfm=1,
> > /
> >
> >
> ------------------------------------------------------------------------------------
> >
> > On Sat, Feb 14, 2015 at 6:49 AM, Ross Walker <ross.rosswalker.co.uk>
> wrote:
> >
> >> Hi DKS,
> >>
> >> This most likely means there is a problem with what you are trying to
> >> simulate - likely you have clashing atoms, or bad parameters or
> something
> >> else that is causing things to blow up.
> >>
> >> I would suggest running with the CPU version to see what happens and
> then
> >> debug from there.
> >>
> >> It would also help to see your mdin file so we can confirm if that looks
> >> reasonable.
> >>
> >> All the best
> >> Ross
> >>
> >>> On Feb 13, 2015, at 10:38 PM, BERGY <nucleic81.gmail.com> wrote:
> >>>
> >>> Hi Amber-Users,
> >>> I 'm running amber14.
> >>> OS: I have Ubuntu 14.4 LTS
> >>> running pmemd.cuda and every time getting the following error message.
> >>> " cudaMemcpy GpuBuffer::Download failed an illegal memory access was
> >>> encountered"
> >>>
> >>> My card is
> >>> +------------------------------------------------------+
> >>>
> >>> | NVIDIA-SMI 340.29 Driver Version: 340.29
> >>> |
> >>>
> >>
> |-------------------------------+----------------------+----------------------+
> >>> | GPU Name Persistence-M| Bus-Id Disp.A | Volatile
> Uncorr.
> >>> ECC |
> >>> | Fan Temp Perf Pwr:Usage/Cap| Memory-Usage | GPU-Util
> >> Compute
> >>> M. |
> >>>
> >>
> |===============================+======================+======================|
> >>> | 0 GeForce GTX 780 Off | 0000:01:00.0 N/A |
> >>> N/A |
> >>> |100% 94C P0 N/A / N/A | 924MiB / 3071MiB | N/A
> >>> Default |
> >>>
> >>
> +-------------------------------+----------------------+----------------------+
> >>> | 1 GeForce GTX 780 Off | 0000:02:00.0 N/A |
> >>> N/A |
> >>> | 36% 38C P8 N/A / N/A | 11MiB / 3071MiB | N/A
> >>> Default |
> >>>
> >>
> +-------------------------------+----------------------+----------------------+
> >>>
> >>>
> >>>
> >>
> +-----------------------------------------------------------------------------+
> >>> | Compute processes: GPU
> >>> Memory |
> >>> | GPU PID Process name
> >>> Usage |
> >>>
> >>
> |=============================================================================|
> >>> | 0 Not
> >>> Supported |
> >>> | 1 Not
> >>> Supported |
> >>>
> >>
> +-----------------------------------------------------------------------------+
> >>>
> >>>
> >>> Pls advise.
> >>>
> >>> Best
> >>> DKS
> >>> _______________________________________________
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> >>
> >>
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Received on Tue Feb 17 2015 - 11:00:03 PST
