Hi Tu,
Can you please make sure you have all the latest bug fixes applied to your
AMBER 12 installation. Do:
cd $AMBERHOME
./patch_amber.py --patch-level
And post what it says.
Could you also post your mdout file please. In particular I am interested
in what version and date it reports for the GPU code. The section should
look something like this:
|--------------------- INFORMATION ----------------------
| GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE.
| Version 12.1
|
| 07/06/2012
|
| Implementation by:
| Ross C. Walker (SDSC)
| Scott Le Grand (nVIDIA)
| Duncan Poole (nVIDIA)
|
| CAUTION: The CUDA code is currently experimental.
| You use it at your own risk. Be sure to
| check ALL results carefully.
|
| Precision model in use:
| [SPFP] - Mixed Single/Double/Fixed Point Precision.
| (Default)
|
|--------------------------------------------------------
BTW, is the exclamation mark in from of irest=1, ntx=5 a typo or is that
really in your input file?
All the best
Ross
On 3/7/13 7:12 PM, "Tu Zhiping" <tuzhiping711.gmail.com> wrote:
>Dear all :
>
>I'm using amber12 pmemd.cuda_SPFP to run MD simulation. But the running
>process is always terminated sooner or later. There was nothing error in
>the
>md2.out. I don't know how to solve the question. The log.txt exports:
>cudaMemcpy GpuBuffer::Download failed unspecified launch failure.
>
>My input file :
>
>!irest=1, ntx=5,
>
>imin=0,
>
>ntb=2, ntp=1, pres0=1.0, taup=2.0,
>
>ntpr=10000, ntwr=10000, ntwx=10000,
>
>ntt=3, gamma_ln=1.0, tempi = 300.0, temp0 = 300.0,
>
>ig=9999, ! rand number
>
>ntf=2, ntc=2, ! SHAKE
>
>nstlim=50000000, dt=0.001, ! steptime
>
>cut=12.0,
>
>iwrap=1
>
>/
>
>Another question:
>
>when I tleap ,there was a waring : The unperturbed charge of the unit:
>1.000000 is not zero. I use the solvateBox TIP3PBOX, I didn't add Na+ to
>neutralize the system. Did it influence the simulation?
>
>Any help will be appreciate. Thanks a lot.
>
>
>
>Yours
>
>
>
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Received on Thu Mar 07 2013 - 20:00:02 PST
