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kk suffix not used by hybrid/scaled #50
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I think we need to modify calphy to use The easiest way would be to add a flag to calphy input and change pair style depending on if the flag is present. Does this sound like a decent solution? |
I modified my fork to directly use
Since the error before told me to use it I guess the error is on the lammps side in this case |
Yes, I assume so. As long as the library version is compiled with |
Issue related to LAMMPS. lammps/lammps#3492 |
Using command line args it should be possible to pass accelerator suffixes to all pair styles without having to modify the input scripts themselves. This seems to work corretly for the pace pair style, which uses my GPU as it is supposed to.
The hybrid/scaled style however throws an error at me at some point of free energy calculations:
I am not sure whether this is somehow related to the inputs to lammps that are used by calphy or a lammps bug since I don't see why -sf kk should not apply to hybrid_scaled automatically
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