This sounds similar to the issues being discussed here:
http://archive.ambermd.org/201903/0095.html
or
http://archive.ambermd.org/201903/0056.html?
Pratul K. Agarwal, Ph.D.
(Editorial Board Member: PLoS ONE, Microbial Cell Factories)
Web: http://www.agarwal-lab.org/
On 3/13/2019 1:21 PM, Gerardo Zerbetto De Palma wrote:
Hello! First time in this mailing list.
I am having an issue making a pull between two centers of mass of two atom
groups, using pmemd.cuda. The stdout reads:
cudaMemcpy GpuBuffer::Download failed an illegal memory access was
encountered
When I run this on sander, it works just fine, so I think the system is not
blowing up.
I have also tried:
- running a plain simple simulation (not pulling) with pmemd.cuda and in
also worked just fine.
- running a simulation pulling from 2 individual atoms (not center of mass)
and it also worked fine.
I am attaching the mdin, restraint and output files for the center of mass
pulling.
Thanks a lot.
Best regards!
Gerardo Zerbetto De Palma
Universidad de Buenos Aires
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Received on Wed Mar 13 2019 - 14:00:02 PDT
