Just wanted to check whether anyone has had success in running CUDA apps through OpenMM on OSX 10.9 (Mavericks). We are still unable to get anything to run via CUDA. I am running on a MacBook Pro with CUDA ToolKit and drivers version 5.5 and have the NVIDIA GeForce GT 650M 1024 MB GPU, which I belie...

Thanks Peter. We have, then a curious issue we'll continue tracing. We have a case where we have implemented multiple CustomCompoundBond Forces, and as noted, they always seem to work on the OpenCL platform but we see varied results from the CUDA platform, depending on the compiler, as I noted, and ...

This follow-up is regarding the limitations in the Custom Forces in OpenMM on CUDA. This particular post was regarding CustomExternalForce limitations. My questions are as follows: 1) Does this restriction still apply for CUDA, 2) does it extend to all Custom Forces, e.g., CustomNonbondedForce, Cust...

Hi Peter,

We're trying to get the serializer into CHARMM - we need to write a f90 wrapper. Hopefully we can get this together and find the issue.

Hi Peter, Thanks for responding. I am not sure I can produce it with a simple test since my OpenMM/python skills are basically non-existent. All of this is occurring through the CHARMM/OpenMM interface. I have forgotten, do you guys have CHARMM? I remember there was a request for a license sometime ...

For what its worth, we installed the pre-compiled OpenMM 5.2 libraries on a MacBook Pro running Mavericks without a lot of luck. First, we noted that we could get our app (CHARMM/OpenMM) to run through the CHARMM/OpenMM interface, but it would only use OpenCL (yeah, OpenCL seems to work under Maveri...

Thanks Peter. We'll check it out.

Charlie

P. S. did you find both the issues in CUDA and OpenCL?

Hi Peter, Michael Garrahan and I have dug in some more and will soon send model "unit tests" that demonstrate the following failures in OpenMM5.0 Using OpenMM5.0 on CUDA platform with VariableLangevinIntegrator causes an exception to be thrown for all precision models. Using OpenMM5.0 on OpenCL plat...

Dear Peter, Happy New Year! Can you provide some guidance regarding installation for testing of OpenMM5.0. I have successfully installed the precompiled version on my Mac OSX10.8 laptop and can run some of our tests through the CHARMM/OpenMM interface. However, I seem to have problems w/ using the v...

P.S. I'm linking against the OpenMM 4.1.1 precompiled libraries installed from the web site.