Istvan

I am sorry, I mean the openmmtools script for replica exchange solute tempering. It works very well, but since every replica is running on the same GPU, it is slow....

I posted this question first on the OpenMM cookbook GitHub but Peter Eastman said that it belonged here. On Tue, Mar 19, 2024 at 9:34 PM Istvan Kolossvary ***@***.***> wrote:...

Thank you, Giovanni. I appreciate it. Istvan

Thank you Ivy, I can start from here. Appreciate it. Best regards, Istvan On Mon, Aug 21, 2023 at 9:07 AM Ivy Zhang ***@***.***> wrote: > To extract trajectories for...

Thanks again, Ivy. I finally had time to try this and it works. :) Just one question, running REST on a single GPU is obviously pretty slow, I can see...

Yes, that was exactly my point. When I run such a simulation using openmmtools, the only option seems to be that all, say, 8 jobs run on the same GPU...

Hi, I installed OpenMM 7.3 with conda and as I understand it was compiled with C++11. I am having the same issue with an unresolved reference ```ImportError: /raid/istvan/anaconda3/lib/python3.7/site-packages/_openmmplumed.cpython-37m-x86_64-linux-gnu.so: undefined symbol:...

The closest symbol in libOpenMMPlumed.so is _ZN12PlumedPlugin11PlumedForceC1ERKSs.

As far as I can tell, I am not linking against an older version. This is the first OpenMM on this computer and I started with the latest version of...

Peter, if it helps I'd be happy to reproduce the problem, just let me know what exactly you need.