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CompPhysVienna / n2p2

n2p2 - A Neural Network Potential Package
https://compphysvienna.github.io/n2p2/
GNU General Public License v3.0
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example not working issue #157

Open bkimkim opened 2 years ago

bkimkim commented 2 years ago

Hello I am new user of n2p2 and want to use 4G-HDNNP. I have downloaded 4G-HDNNP-prediction branch and ran the example code with lammps.

I have entered n2p2/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp directory and ran the example with the command "lmp_mpi -i ./md.lmp"

Then I got the error right away

Total # of neighbors = 2572 Ave neighs/atom = 23.381818 Neighbor list builds = 0 Dangerous builds = 0 ERROR: Trying to delete non-existent Atom::grow() callback (../atom.cpp:2280) Last command: run ${numSteps}

And I found that every example in 4G-examples directory didn't work with the same error messages. Is this usual issue? or maybe is my compilation of n2p2 failed?

Thank you in advance. Best Regards. Bkim

singraber commented 2 years ago

Hello Bkim,

Well, the 4G branches are still under development and not ready for use, sorry... but there has been good progress recently, so I hope it will not be too long until it is released (or at least in a state where the examples work).

Best, Andreas