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 ...
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?
Did you check if the corresponding package is installed on the cluster that you are using?
./lmp -h | less
Are you using exactly the same version of LAMMPS on both computers?
Thank you very much, I didnt know this command. The module SNAP is load, but not ML-SNAP. I think that this is the problem.
Can you provide first three lines of output after running
lmp -h on both computers?
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.
That is not correct. The package was renamed from SNAP to ML-SNAP between those versions. You need a newer version of LAMMPS on your cluster.
Thanks for your comment, Axel. I’ll let cluster support know too.
I suggest you update to the latest stable release 23 June 2022 for more features, bugfixes, and performance enhancements.
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.
Thanks for tthe correction!