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 - 02:00:03 PDT
