pdbfixer references openmm.app and causes jax error

[astomer2]

hi, everyone, I am currently using MNPP to generate some structures, which requires a good initial structure. However, when I write pdbfixer and mpnn into the same script, mpnn will report an error and jax cannot be initialized correctly (I specified the gpu to use). After checking, I found that it was because pdbfixer automatically performed some operations on the gpu, causing the program to run on the GPU I did not specify, which would prevent jax from initializing (or the index of cuda was messed up). If I disable the processing of pdbfixer, there will be no error.

Now my question is, is there any way for me to specify the gpu that openmm.app will use, or run it on the cpu?

[peastman]

Not currently, but that would make sense to add. We could let you pass a Platform to the PDBFixer constructor. I'll mark this as a feature request.

[peastman]

#324 adds a platform argument to the constructor. You can specify platform=Platform.getPlatform('CPU') to make it do calculations on the CPU.

Can you test it out and confirm that it fixes your problem?