On Fri, Jul 10, 2015, Bill Miller III wrote:
>
> I am trying to get pmemd.cuda.MPI to run on two GTX-980s in parallel on a
> workstation running RedHat 6.6. I have re-compiled with an updated Amber14
> (released with patches as of today, not developers tree) using openmpi
> 1.6.5 and gnu (gcc/gfortran v. 4.4.7-11). Whenever I try to run a MD
> simulation in parallel, I get the following error messages immediately. I
> tried googling for several of the messages, but nothing seemed appropriate
> for my particular situation. Any ideas?
1. Do the pmemd.cuda.MPI test cases pass? This will help discriminate between
problems with your input and problems with the installation.
2. Is your system equilibrated, or might it have bad forces? Because of the
way pmemd.cuda is coded, systems with bad forces (e.g. that have not been
minimized and/or equilibrated) can get errors on GPU's. Workaround is to
equilibrate the system on a CPU before moving to GPU's.
I recognize that this is not much help, but looking esp. as point 1 will
help decide if you linked to the wrong libraries (unlikely).
....dac
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Received on Fri Jul 10 2015 - 17:30:02 PDT
