Aby

@steinbachr Not completely sure, but I think something like this could be done by just modifying the function "push_to_sheet" for example ( pushing data is my specific use case, I...

Thanks for the response! Will build openMM from source following this [guideline](http://docs.openmm.org/latest/userguide/library/02_compiling.html) And I will export the logs when testing. Will get back with results asap. Thanks again

Currently installing from source... when doing make test after the make command I get failed Hip tests but working OpenCL, i didn't leave all the make test to run because...

I am running the docker using this command ``` docker run --rm -it --device=/dev/kfd --device=/dev/dri -v /home/aby/aMD_benchmark:/app__/ --group-add video my-rocm bash ``` Also I am testing now with OpenCL and...

OpenMM tests ran fine with this yes (python tests not make test) ``` return hipHostMallocDefault; // instead of NUMA ``` I will test using the flag you mentioend and use...

I have some initial insights, the flag you mentioned worked well, I had no issues running python tests and running one molecule. My only concern is that it seems that...

| Test | Precision | Constraints | H mass (amu) | dt (fs) | Ensemble | ns/day (HIP) | ns/day (OpenCL) | | :-------------- | :-------- | :---------- | :-----------...

Thanks! And Thanks a lot for the help.

Thanks a lot for sharing the investigation results! I have both changed this line and recompiled, and I also added {"DeterministicForces": "true"}, It seems I keep getting Particle coordinate is...

@Naerriel Works like a charm!!