Running mdrun_openmm from the command line

[Blaze Kore]

Hello all,

I'm interested in running the OpenMM CPU reference library for comparison with the CUDA library, but I can't work out how to specify one over the other. I tried hiding the CUDA runtime libraries (export LD_LIBRARY_PATH=''), but it found them anyway . Can anyone help?

Also, I was wondering when the ATI Libraries for Linux might be available? I have an ATI card sitting idle at the moment, and I'd love to try it out.

Thanks for your time

[Peter Eastman]

Hi Blaze,

Just move the OpenMMCuda library out of gromacs/lib/openmm. That's where it loads plugins from.

Be aware that the reference platform is very slow. It exists to be a reference for writing other platforms, so we have intentionally avoided making any optimization to it that would in any way reduce the clarity of the code.

Peter

[Mark Friedrichs]

Hi Blaze,

One way to force the reference code to be used is to rename or move the OpenMMCuda.dll file.

We are waiting for the ATI Linux libs from AMD. I am hoping we will get them in the next week or so. We would then need some time to test them. So we should be able to post them in a few weeks.

[Blaze Kore]

Thanks for your help, and I look forward to it.