Hi all, I've got stuck at the `simulation` creation stage, but only when using `platform = Platform.getPlatformByName('CUDA')`, which causes the following Exception: integrator = LangevinIntegrator(310*kelvin, 1/picosecond, 0.002*picoseconds) #platform = Platform.getPlatformByName('CPU') platform = ...

Thanks!


If anyone's interested in the serial gREST code Ill have a demo up on github in a week or so

Hi all, TLDR; how is it that AMDForceGroupIntegrator scales forces rather than potential energy? I hacked simulatedtempering.py to implement 'generalized REST' in serial. Details of gREST are here: https://aip.scitation.org/doi/10.1063/1.5016222 The short version is that instead of temperature, a su...

Thankyou that makes a lot of sense.

Last one ! The Wang Landau paper states that the weight update factor 'f' is > 1, and in that paper it is updated as (f)^0.5, which would converge to 1 in the limit. What's the reason this script uses f*0.5 instead, which converges to 0? I'm not sure what effect it has. That paper also says 'The MC ...

I'll post this separately because it's a different question: Would it be appropriate to turn on weight updates, even when the weights are provided? For example, the __init__ method currently has: if weights is None: self._weights = [0.0]*numTemperatures self._updateWeights = True self._weightUpdateF...

Hi Peter, Would you mind explaining the difference between `self.weights` and `self._weights` ? Looking at the code it seems that self.weights is just relative to the bottom temperature weight. Any time I do a restart using the last line of weights that were printed to the reporter file, my simulati...

Thanks for this. I've had great initial success using just the default settings.

How would you recommend restarts are handled? Can the final weights from simulation_1 be used as the initial for simulation_2, for example? Cheers
lewis

Thanks a lot !

edit: well perhaps things have changed but I found it very easy to just allow the cuda10.0 runfile to install the driver (410 or so), using ubuntu 18.04

Hi team, Can someone please advise on what version of CUDA they recommend? I am setting up a new workstation and due to a combination of inexperience, unsupported drivers on Ubuntu, and packages requiring different CUDAs I prefer to find one that works and settle on it. I'm mostly just looking to ke...