Hi Albert,
In this case it probably means your input structure is bad in some way.
Have you tried running with the CPU - what does the output look like there?
In the GPU case how much output does it write? - does it crash immediately
or after a long run? - Try ntpr=1, ntwx=1 and see if you can see what
might be wrong.
Finally if you can't figure it out please send your prmtop, inpcrd and
mdin file and I'll try and reproduce it.
All the best
Ross
On 3/23/13 1:45 AM, "Albert" <mailmd2011.gmail.com> wrote:
>Hello Ross:
>
> thanks for kind messages. I found Amber 12.2 in my nvt.out file after
>I recompile amber. However, the simulation failed with another messages:
>
>Error: unspecified launch failure launching kernel kReduceForces
>cudaFree GpuBuffer::Deallocate failed unspecified launch failure
>
>
>thank you very much
>best
>Albert
>
>
>On 03/18/2013 11:49 PM, Ross Walker wrote:
>> This means you likely have one of two problems:
>>
>> 1) You have not updated your copy of AMBER 12 with all the latest bug
>> fixes. Check what version is reported for the GPU code in mdout. Should
>>be
>> 12.2. If it is not this then run patch_amber.py --update a few times
>>until
>> it reports everything is updated then rebuild and try again.
>>
>> 2) You have problems with the system you are trying to simulate. Perhaps
>> it is not stable, bad parameters, bad structure etc. I would take a
>> careful look at the simulation, where it stops, what the structure looks
>> like immediately before it stops, if you can try with ntpr=1, ntwx=1.
>>Try
>> running on the CPU code and see what happens etc. The error you are
>> showing typically happens when you have NaN's in the force array.
>>
>>
>> All the best
>> Ross
>>
>
>
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Received on Sat Mar 23 2013 - 10:30:03 PDT
