Search found 34 matches
- Mon Feb 03, 2020 9:38 am
- Forum: OpenMM
- Topic: Conda install with explicit reference to CUDA location
- Replies: 8
- Views: 181
Re: Conda install with explicit reference to CUDA location
Yes, with the more recent driver it is working, thanks.
- Thu Jan 30, 2020 3:26 pm
- Forum: OpenMM
- Topic: Conda install with explicit reference to CUDA location
- Replies: 8
- Views: 181
Re: Conda install with explicit reference to CUDA location
I wonder if this might be a CUDA driver issue. The cluster has a rather old version 390.87.
- Thu Jan 30, 2020 2:12 pm
- Forum: OpenMM
- Topic: Conda install with explicit reference to CUDA location
- Replies: 8
- Views: 181
Re: Conda install with explicit reference to CUDA location
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...
- Thu Jan 30, 2020 1:51 pm
- Forum: OpenMM
- Topic: Conda install with explicit reference to CUDA location
- Replies: 8
- Views: 181
Re: Conda install with explicit reference to CUDA location
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...
- Thu Jan 30, 2020 12:45 pm
- Forum: OpenMM
- Topic: Conda install with explicit reference to CUDA location
- Replies: 8
- Views: 181
Re: Conda install with explicit reference to CUDA location
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: ...
- Thu Jan 30, 2020 12:10 pm
- Forum: OpenMM
- Topic: Conda install with explicit reference to CUDA location
- Replies: 8
- Views: 181
Conda install with explicit reference to CUDA location
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 ...
- Fri Jul 19, 2019 11:13 am
- Forum: OpenMM
- Topic: Periodicity of Bond Forces
- Replies: 9
- Views: 381
Re: Periodicity of Bond Forces
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.
- Thu Jul 18, 2019 3:42 pm
- Forum: OpenMM
- Topic: Periodicity of Bond Forces
- Replies: 9
- Views: 381
Re: Periodicity of Bond Forces
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...
- Fri Feb 15, 2019 10:39 am
- Forum: OpenMM
- Topic: Restraints with reference position changing based on system dimension
- Replies: 10
- Views: 662
Re: Restraints with reference position changing based on system dimension
Thanks, Peter! I really appreciate your time, these small things are so difficult to figure out for mortals.
- Fri Feb 15, 2019 8:31 am
- Forum: OpenMM
- Topic: Restraints with reference position changing based on system dimension
- Replies: 10
- Views: 662
Re: Restraints with reference position changing based on system dimension
Sorry, I am embarrassed to say but I don't know how to add a dummy atom.