We are currently integrating CHGnet into LAMMPS using your code. However, we encounter an issue when trying to use i-pi to transfer LAMMPS data to our custom code. The porgram fails, here is my input file for LAMMPS.
units metal
atom_style charge
newton off
thermo 1
neighbor 2.0 bin
neigh_modify delay 0 every 1 check yes
boundary p p p
atom_style charge
box tilt large
read_data structure_atom.dat.q
pair_style chgnet /software/lammps/potentials/CHGNET/
pair_coeff * * 0.3.0 Sr Ti O
fix 1 all ipi My_socket 32344 unix reset
run 100000000
We receive the following error message:
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 3.25 | 3.25 | 3.25 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -947.63065 0 -947.63065 80961.778
ERROR on proc 0: Error reading from socket: broken connection (src/MISC/fix_ipi.cpp:162)
Last command: run 100000000
It seems that CHGnet in LAMMPS is fine, but the i-pi connection fails.
We have been unable to determine the exact cause of this issue.
We do have other experience that using different MLIPs in LAMMPS with i-pi without any problems.
Do you have any insights into this issue? Could there be a conflict between your code and i-pi?
Thank you for your assistance.
Hi advancesoftcorp,
We are currently integrating CHGnet into LAMMPS using your code. However, we encounter an issue when trying to use i-pi to transfer LAMMPS data to our custom code. The porgram fails, here is my input file for LAMMPS.
We receive the following error message:
It seems that CHGnet in LAMMPS is fine, but the i-pi connection fails. We have been unable to determine the exact cause of this issue. We do have other experience that using different MLIPs in LAMMPS with i-pi without any problems.
Do you have any insights into this issue? Could there be a conflict between your code and i-pi? Thank you for your assistance.