Dear Peter, I think I would like to specify my question in its "OpenCL" part. I think I can request a list of all available GPUs for each context, and so upon integration multiple GPUs are scheduled on parallel by OpenCL. However, is it possible to request say GPU #0 for context #0, GPU #1 for conte...

Dear Peter, I have a cpp code in which I created an array of contexts each assigned to a different GPU by using properties["OpenCLDeviceIndex"] = deviceString. When I do integration within each context # i by calling integrator ->step(numberOfSteps); in a loop over i the code seems to wait for the e...

Dear Peter,

just want to say thank you so very much for your time and explanations!

Sincerely,

Taras.

Hi Peter, I think I got confused by this comment on lines 35-36 in HelloSodiumChloride.cpp, version 3.1: // Currently energy calculation is not available in the GPU kernels so asking // for it requires slow Reference Platform computation at reporting intervals. I am also wondering if I can request s...

Dear Peter,

thank you very much for your detailed reply. I have another question: energy calculation are currently done only on the CPU, correct?

I am trying to find a way to set up a multi-GPU parallel tempering with OpenMM.

Thank you!

Sincerely,

Taras.

Hi, I am wondering if there is a way to change parameters of a simulation (such as integration step size, or temperature of a thermostat) on the fly, i.e. while the code is already running on a GPU. For example, how can I change the temperature used in AndersenThermostat AND keep all particles coord...

<t>Hi Peter, I would like to shortly come back to the question of supporting multiple GPUs. <br/> <br/> The ability of asking for more than 1 GPU in OpenCL via properties["OpenCLDeviceIndex"] = "0,1, ...": <br/> how does this correlate with your earlier comment that OpenMM does not make any attempt ...