Dear Dr. Case and Dr. Walker,
Thank you very much for your kind help! I did all you advised, and pmemd.cuda run well for the second heating with reduced constraints after the first step.
Best wishes,
Wen
________________________________________
From: David Case [david.case.rutgers.edu]
Sent: Tuesday, April 18, 2017 1:29 PM
To: AMBER Mailing List
Subject: Re: [AMBER] pmemd.cuda on an Amber Certified High-End workstation
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
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Received on Thu Apr 20 2017 - 13:00:02 PDT
