Re: [AMBER] Error in pmemd.cuda: test.pmemd.cuda.pme

From: Ross Walker <ross.rosswalker.co.uk>
Date: Sun, 28 Aug 2011 06:49:31 -0700

Hi Zhenquan

> There is 1 device supporting CUDADevice 0: "NVS 4200M"
>   CUDA Driver Version:                           4.0
>   CUDA Capability Major/Minor version number:    2.1
> Total amount of global memory: 512 MBytes (536412160
> bytes)
> ( 1) Multiprocessors x (48) CUDA Cores/MP: 48 CUDA Cores
> GPU Clock rate: 1.48 GHz
> Memory Clock rate: 800.00 Mhz

So this is the very first hardware revision 2.1 card I have seen. I was not
even aware such cards were being released so this may need some updates to
the code to address this. I will need to check with NVIDIA what the
specifics of the '.1' mean. That said this is a pretty low spec card. I
assume this is a laptop GPU?

> ==============================================================
> cd dhfr/ && ./Run.dhfr.ntb2 -1 SPDP netcdf.mod
> diffing mdout.dhfr.ntb2.GPU_SPDP with mdout.dhfr.ntb2
> possible FAILURE:  check mdout.dhfr.ntb2.dif
> ==============================================================

To check the possible failures we will need to see the diffs - there is a
master file for this in the logs directory. Please include it. Chances are
for most of the possible failures this is just rounding errors.

> cd tip4pew/ && ./Run.tip4pew_oct_nvt -1 SPDP netcdf.mod
>   ./Run.tip4pew_oct_nvt:  Program error
> make[2]: *** [test.pmemd.cuda.pme] Error 1
> make[2]: Target `test.pmemd.cuda' not remade because of errors.
> make[2]: Leaving directory `/soft/amber11/test/cuda'

This is more concerning but may just be a memory limition dues to the very
limited 512MB of memory this GPU has. In order to debug further I'll need to
see the actual output file from this test case. Please go to
$AMBERHOME/test/cuda/tip4pew and locate the output file (NOT the saved one)
corresponding to this test case and attach it to a reply to the list.

> 50 file comparisons passed
> 2 file comparisons failed
> 7 tests experienced errors

For brand new, untested hardware with only 512MB of memory and 48 cores this
looks pretty darn good to me.

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 Sun Aug 28 2011 - 07:00:05 PDT
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