Not using checkpoint files correctly(?)

[M Harvey]

George,

I've the same problem, AFAICT _- have you managed to understand its cause?

Matt

[George Pantelopulos]

Hi Matt,

No, I have not. I saw your issue on github as well.

[Peter Eastman]

Matt, you indicated on Github that it's now working for you. Any details you can fill in?

Peter

[Robert McGibbon]

Did you compile OpenMM from source? If so, what version of `swig` did you use?

[George Pantelopulos]

Hi Robert,

I installed using the precompiled windows binary.


Matt, how did you solve this problem?

[Jeff Kinnison]

I know this is an old thread, but I thought I'd post my solution since it doesn't seem like one was ever found.

This works with Python 3.4.4 and OpenMM 6.3.1 through Anaconda 2.3

Code: Select all

with open(checkpoint_file, 'rb') as f:
    simulation.context.loadCheckpoint(f.read().decode('utf8', 'ignore'))

[Peter Eastman]

Thanks! That's great.

Peter