Hi,
We have been running membrane protein simulation on GPUs. These simulations were set up by following the tutorial by Benjamin Madej and Ross Walker and adapting the input files therein: http://ambermd.org/tutorials/advanced/tutorial16/
We have had several simulations running successfully on GPUs by following the instructions in the above-mentioned link. Lately, however, for systems that ran perfectly previously, we are getting segmentation fault errors. The fault occurs right after minimization, before heating with a message like this:
The following have been reloaded with a version change:
1) amber/14-intel => amber/14-cuda
srun: error: gpu-9-8: task 0: Segmentation fault
The problem seems to only impact pmemd.cuda.MPI processes, but both pmemd.cuda and pmemd.MPI work perfectly fine.
I would greatly appreciate any help on resolving the segmentation fault issues.
Thank you for your time.
Best,
AJ
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Received on Tue Apr 21 2015 - 15:30:03 PDT
