Anders Johansson comments

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                                            Anders Johansson

LAMMPS-Allegro compile failed with pytorch 1.11.0 I build...

Remember to also add the appropriate run-time command line flags. For two nodes with 4 GPUs _each_, it should be ``` mpirun/srun/etc /path/to/lmp -sf kk -k on g 4 -pk...

Can Nequip handle two unique atom types definition for the same atom (e.g Ow and Os)?

Hi, Sorry for the delay. Yes. If the chemical symbols defined in your training config have one type of oxygen, O, you specify the mapping from LAMMPS type to NequIP...

Time of Update GP (s) increases a lot as more DFT calls

Hi, Sorry for the late reply! Since GPs require matrix inversion, they scale cubically in the number of training points. For FLARE, hundreds of structures is considered a fairly large...

"Non-numeric pressure" error (pressure = -nan) when attempting NPT in LAMMPS

Sorry for getting to this. The recently released version changes "everything", so this problem is hopefully not relevant anymore - reopen if you run into this again.

OTF SGP models with force_only=True, not working with OTF.from_checkpint()

Hi Usama, Thank you for your interest in FLARE! Which version of FLARE are you using? I don't see the `struc_stress = train_struc.stress` line anymore, and we fixed some issues...