I used to run LAMMPS calculations on my own computer with no problem. However, now that I require more computational power, I am starting to run the calculations in a computing cluster. I launched some calculations with a eam intertatomic potential without any problem, even some NEBs. However, now I am running calc with a machine learning (ML) interatomic potential and I have the following error:
LAMMPS (3 Mar 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
Reading data file ...
orthogonal box = (0 0 0) to (31.0987 10.9881 31.72)
2 by 1 by 4 MPI processor grid
reading atoms ...
457 atoms
read_data CPU = 0.0321804 secs
SNAP Element = W, Radius 0.5, Weight 1
SNAP keyword rcutfac 4.7
SNAP keyword twojmax 8
SNAP keyword rfac0 0.99363
SNAP keyword rmin0 0.0
SNAP keyword bzeroflag 1
SNAP keyword quadraticflag 0
SNAP keyword bnormflag 0
ERROR: Incorrect SNAP parameter file (src/SNAP/pair_snap.cpp:705)
Last command: pair_coeff * * W_LML.snapcoeff W_LML.snapparam W
If I run exactly the same calc on my computer, it finishes with no problems. Any suggestion?
Well, you are right. The version I’ve downloaded on my computer is lammps-29Sep2021, while the cluster is lammps-03Mar2020. Anyway, I think the problem is that the cluster version of lammps does not have compiled the ML-SNAP module.
The package was obviously installed, or else there would not have been an error message from pair style snap. If you use a style from a missing package, LAMMPS will print a corresponding message.
Is SNAP library is different from ML-SNAP? I had similar error in my simulation. SNAP module is already there in my LAMMPS. I tried to find ML-SNAP, but it is not there. Please help
Yes, SNAP was just renamed to ML-SNAP. We would all highly suggest updating to a newer version of LAMMPS, don’t really want to debug an old version of LAMMPS.
My issue resolved with 22 Dec 2022 version of LAMMPS. But now I have new error ‘unknown parameter diagonal style in snap parameter file’.
What is the meaning of this error?
The meaning is exactly what the error message says. Your SNAP parameter file has a keyword that is not known. That likely means you are using the wrong file in the pair_coeff command.