Hi all,
I have some troubles with Amber14 pmemd.cuda on the ASUS Geforce GTX760 card.
I basically use the system (protein+membrane+water+ions) and protocol prepared by CHARMM-GUI for AMBER.
I guess this is not the ‘right’ thing to do but I was not yet able to get charmm2amber and tleap to process this system correctly.
Anyway, it works nicely using CHARMM parameters in the CPU/MPI mode.
In the GPU mode the performance is impressive and the minimization and equilibration phases also run ok.
However, in the production phase I get seemingly random CUDA errors (i.e. at random and not reproducible points during simulation):
cudaMemcpy GpuBuffer::Download failed an illegal memory access was encountered
Right up to the error, the energy and volume/density seem pretty stable and similar to those for the CPU run. I tried running short strides with increased skinnb value (along the lines explained in Lipid14 tutorial) but it did not help.
So, the question is: how is it possible to check if this is some GPU card defect or some subtle bug in the AMBER code?
Thank you in advance
Eugene
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Received on Sat Aug 01 2015 - 14:00:03 PDT
