Hi Peter, For these systems 7.3 works just fine with OpenCL. 7.2.2 also works with OpenCL. The number of atoms is not apparently a problem (the result is the same both the 418,669-atom system I am trying to run and a 16,724-atom test system), suggesting the memory error is "unnatural". The error occ...

Dear all, I am trying to run several systems in OpenMM 7.0 using the OpenCL platform on a GTX 1080 in ubuntu 16.0.4. The CUDA platform works perfectly well. This workstation has nvidia drivers version 396.54. After successfully constructing a system and a simulation, the same error is always given b...

Hi Peter,

Doing this with state.getPositions(asNumpy=True) is quite fast! I don't notice any loss in speed.

Thank you once again.

Hi all, I'm doing umbrella sampling using a large system (~420,000 particles). I'd like to record the position of one particle representing the umbrella as efficiently and as frequently as possible. DCDReporter is quite slow for frequent writing, and I am not interested in frequently writing the pos...

Hi Peter,

What a dumb mistake! Thank you so much for checking the script for me Peter, sorry this was such a dumb question.

Dear all, Currently I am trying to do something which involves setting many particles to individual types so that each particle can have unique cross-terms with other particles in a system. However, there seems to be an issue where if I create a type for each particle, even if the cross-terms for th...

Thank you once again, Peter!

Hi Peter, Oh, I see thank you very much for pointing that out for me! Fixing that bit of business Another question on using scripts in force field xml files, as must be done for pair-specific LJ interactions: *How do I add particles to the force based on their type as interpreted by templating? *How...

Dear Peter, I realize this might be a bit of a silly question to ask to revive this thread, but I'd been using the custom nonbonded forces with 2D tabulated functions successfully for this purpose, however I was using this for LJ particles I was initializing within a python script, and not as a forc...

Hi Peter,

I believe I have a pretty good idea of how to try this now -- thank you for the help!