Hi Yubo,
As Scott says for now CUDA 4.2 is required for AMBER. Sorry. Please feel
free to direct your complaints at NVIDIA for not maintaining backwards
compatibility in their compilers. Sigh! We'll have a patch for AMBER 12
out shortly (along with K20 support).
I would ask your sysadmins to please maintain a cuda 4.2 installation for
you. This is a fairly simple matter and both can co-exist on the machine.
However, I also note a number of inconstancies in the output you provide
which concerns me.
>The output file, STAT3_SH2_1bg1_dimer_noPO4_md201.out, contains:
> -------------------------------------------------------
> Amber 11 SANDER 2010
> -------------------------------------------------------
>
>| PMEMD implementation of SANDER, Release 11
..
..
>|--------------------- INFORMATION ---------------------- GPU (CUDA)
>|Version of PMEMD in use: NVIDIA GPU IN USE.
>| Version 12.0
>|
>| 03/19/2012
>|
>| 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:
>| [SPDP] - Hybrid Single/Double Precision (Default).
>|
>|--------------------------------------------------------
..
..
This is inconsistent. You should not be able to have Release 11 in the
header and Version 12.0 as the GPU code in use. Something must be very
messed up with your source tree for this to happen. I also note that
Version 12.0 means that your tree has not been updated with the latest bug
fixes.
I would suggest creating a brand new, clean Amber 12 tree. Running
configure about 3 times to fully patch it and then building everything
from scratch with cuda 4.2
All the best
Ross
/\
\/
|\oss Walker
---------------------------------------------------------
| Assistant Research Professor |
| San Diego Supercomputer Center |
| Adjunct Assistant Professor |
| Dept. of Chemistry and Biochemistry |
| University of California San Diego |
| NVIDIA Fellow |
|
http://www.rosswalker.co.uk |
http://www.wmd-lab.org |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
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Received on Fri Oct 19 2012 - 12:00:04 PDT
