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Segmentation Fault in LAMMPS Simulation with hybrid classical LJ and NequIP Potentials #51

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HasnainMSajid opened this issue Jul 31, 2024 · 0 comments

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@HasnainMSajid
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Dear NequIP and Alegro Community, This is Hasnain
I seek advice on how to fix a "segmentation fault" issue encountered during my Nequip-pairwise LAMMPS simulations. I have a complex system including a porous framework with guest molecules. I’m using LAMMPs hybrid/overlay founction where the NequIP potential describes framework atoms and the LJ describes the interaction between guest-guest and guest-framework.
For example:
pair_style hybrid/overlay nequip lj/cut/coul/long 10
pair_coeff * * nequip calf20-deployed.pth Zn N O C H NULL NULL
pair_coeff 1 6 lj/cut/coul/long 0.00379 3.111
pair_coeff 2 6 lj/cut/coul/long 0.00246 2.680
pair_coeff 3 6 lj/cut/coul/long 0.00287 2.954
pair_coeff 4 6 lj/cut/coul/long 0.00307 2.786
pair_coeff 5 6 lj/cut/coul/long 0.00317 2.790
pair_coeff 6 6 lj/cut/coul/long 0.00317 2.790
pair_coeff 7 6 lj/cut/coul/long 0.00317 2.790
pair_coeff 1 7 lj/cut/coul/long 0.00379 3.111
pair_coeff 2 7 lj/cut/coul/long 0.00246 2.680
pair_coeff 3 7 lj/cut/coul/long 0.00287 2.954
pair_coeff 4 7 lj/cut/coul/long 0.00307 2.786
pair_coeff 5 7 lj/cut/coul/long 0.00317 2.790
pair_coeff 6 7 lj/cut/coul/long 0.00317 2.790
pair_coeff 7 7 lj/cut/coul/long 0.00317 2.790

When I try to run my simulation using the provided Input.txt file, it ends with a segmentation fault (refer to the attached Error.txt).
Please provide suggestions or troubleshooting steps to resolve this issue. Any insights or recommendations would be greatly appreciated.
Thank you so much for your help.
Input.txt
Error.txt

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