Try OpenMM 8.0 in daily builds

[Tristan Croll]

Tristan provided an OpenMM 8.0 beta builds we could try in the daily builds in ticket #7857. It may be faster setting up a simulation. If we update Linux we should probably also update Mac and Windows so all platforms use the same version.

[Tristan Croll]

Now that 1.5 is officially out, could we move forward with this?

On Mon, Nov 7, 2022 at 8:22 PM ChimeraX <ChimeraX-bugs-admin@cgl.ucsf.edu>
wrote:

[Tristan Croll]

Manually replaced OpenMM 7.7 with 8.0.0b in today's ChimeraX daily build
(in Linux). Your built-in tug mouse mode still works without any
modification.

On Thu, Dec 1, 2022 at 11:27 AM ChimeraX <ChimeraX-bugs-admin@cgl.ucsf.edu>
wrote:

[Tristan Croll]

After building against OpenMM 8.0.0b ISOLDE also works without any changes
to my code.

On Thu, Dec 1, 2022 at 11:54 AM ChimeraX <ChimeraX-bugs-admin@cgl.ucsf.edu>
wrote:

[Tom Goddard]

I'll try to add it to the daily builds. I takes a bit of time to put it in on Mac, Windows, and Linux and test due to the vagaries of taking Conda packaging. It will be much easier when there is a PyPi version.

[Tom Goddard]

Won't get to this today.  Maybe tomorrow.

[Tom Goddard]

Tristan, you have provided us with OpenMM binaries for Linux in the past so that they are compiled with the same compilers that ChimeraX uses so that ISOLDE can link to both OpenMM and ChimeraX atomic libraries with one set of compilers. Do we still need to get compiled OpenMM from you on Linux? We changed the Linux compiler used for ChimeraX 1.5 distributions to gcc-toolset-10 as described here

​https://github.com/RBVI/ChimeraX/blob/develop/prereqs/linux_buildenv/README.md

and I don't know if the OpenMM Conda distributions are ABI compatible with that.

[Tristan Croll]

The OpenMM-8.0 binary I attached to #7857 is compiled with gcc-toolset-10,
and is working on my dev machine.

On Fri, Dec 2, 2022 at 8:58 PM ChimeraX <ChimeraX-bugs-admin@cgl.ucsf.edu>
wrote:

[Tom Goddard]

Ok, forgot you already built OpenMM 8 for Linux a month ago attached to #7857. Is that build using CUDA 11.2? That is what we have been using on Windows and in ChimeraX 1.5 on Linux.

[Tom Goddard]

Done.

Updated Mac ARM and Intel and Windows and Linux to use OpenMM 8.0.0 (dev2 on Mac and Windows, Tristan's Oct 31, 2022 build on Linux). Tested on all platforms with tug mouse mode, working.