On Tue, Apr 18, 2017, Li, Wen wrote:
>
> I am running pmemd.cuda on an Amber Certified High-End workstation with
> a 24GB P6000 Quadro card. The solvated system includes about 800,000
> atoms. Running minimization worked, but running heating got the error
> message as the following. I am wondering if the molecular system is too
> large to use this workstation.
>
> Error: an illegal memory access was encountered launching kernel kC
> learForces cudaFree GpuBuffer::Deallocate failed an illegal memory
> access was encountered
Did you get any output? Try a short run with ntpr=1 to try to get more
information: look for high temperatures or rapidly changing energies. This
would be indicative of problems with your system, not with the GPU.
You could also try a short equilibration on a CPU, then try to continue on
the GPU.
....dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Apr 18 2017 - 10:30:04 PDT
