Andrea Rizzi
Andrea Rizzi
I'll open the issue over there. It would still be a good idea to change the implementations though so that it would be possible to read OpenMM XML files and...
Issue opened: pandegroup/openmm#2168 .
See Peter's comment on the issue tracker. He did try to make it work in the past, but it's more complicated than it appears so the only way we have...
`ReplicaExchangeSampler` should have automatic detection of MPI and it should parallelize the replicas over MPI processes accordingly. So it should be possible to just run `mpirun [mpirun_options] my_script_with_rex.py`. To make...
Parallelizing over CPU might indeed work since I don't think we have tested the bug on CPUs. So far, however, the problem seems to be with MPI rather than the...
I agree, but I'll keep this PR open until we solve the problem in any case as a reference.
After internal discussion, we decided to go for solution 2. Once #380 is merged, I think the changes to the code required to implement this will not break backwards compatibility....
Nothing particularly smart. The only thing that comes to mind is to maintain a dictionary `tuple_of_tags: test_system`, but you'd still have to implement the infrastructure to cycle over all test...
Hi @mpvenkatesh . The multi-GPU support is based on MPI so you will have to execute your python driving script with `mpirun` (or similar). If you are already doing this,...
@mpvenkatesh , I think you might have to set the `CUDA_VISIBLE_DEVICES` variable correctly for each MPI process. We usually run MPI using a hostfile and a configfile that sets something...