[gmx-users] gromacs+CHARMM36+GPUs induces protein-membrane system collapse?

[Ramon Guixà]

Hi again,

Just confirmed that when I run the same tpr file for 500 ns using only
CPUs, no problems arise, please check it out here:
https://drive.google.com/open?id=1aI2wr2GvNjCfj4c4J0pmgCzV0ak5FRE6

<https://drive.google.com/open?id=1aI2wr2GvNjCfj4c4J0pmgCzV0ak5FRE6>
I mean, is this a bug? Most of my computer resources are GPU-based, is
there anything I can change in the set-up or compilation so I can simulate
using gromacs, CHARMM36, and GPUs?

Thanks,
Ramon