Yes, with the more recent driver it is working, thanks.

I wonder if this might be a CUDA driver issue. The cluster has a rather old version 390.87.

TMPDIR is not set and setting it to ~/tmp didn't make any difference. CUDA 8.0 will go away from the cluster soon, but there will be multiple CUDA installations available for different applications and there is no guarantee that /usr/local/cuda will point to CUDA-10.0 or CUDA-10.1. I guess, I'd like...

The machine is a cluster front end, I can't reboot it, and I couldn't find any compiled kernels in /tmp. I tried starting with a clean slate, removing the entire anaconda3 directory, starting a new console, and then $ export LD_LIBRARY_PATH=/usr/local/cuda-10.0/lib64 $ export PATH=/usr/local/cuda-10...

I tried this already but it shows this error message. My guess was that CUDA 8.0 was still referenced somehow. Does OpenMM link to CUDA only runtime? How do I know my anaconda environment where I installed OpenMM knows the value of my Linux envars? $ python -m simtk.testInstallation OpenMM Version: ...

I am trying to install OpenMM with conda on a machine that has multiple CUDA installations in /usr/local and /usr/local/cuda is a symlink. lrwxrwxrwx 1 root root 19 Sep 11 13:57 cuda -> /usr/local/cuda-8.0/ drwxr-xr-x 19 root root 4096 Sep 11 13:45 cuda-10.0/ drwxr-xr-x 17 root root 4096 Jun 5 2017 ...

Thank you, Peter. I was wondering what the 5th return value of describeNextReport() was. It looks like, unknowingly, I was already writing out PBC coordinates.

I have a follow-up question regarding to call getState() with the enforcePeriodicBox argument. I have a simple reporter that writes out coordinates in (x,y,z) format (for some post processing) but I have a triclinic simulation cell and want to write out the coordinates enforcing PBC. The reporter lo...

Thanks, Peter! I really appreciate your time, these small things are so difficult to figure out for mortals.

Sorry, I am embarrassed to say but I don't know how to add a dummy atom.