Snap error

LAMMPS LAMMPS Installation
#1

Hi there,

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?

Jorge

#2

Did you check if the corresponding package is installed on the cluster that you are using?
check with:
./lmp -h | less

–Vaibhav.

#3

Are you using exactly the same version of LAMMPS on both computers?

#5

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.

#6

Yes!

#7

Can you provide first three lines of output after running lmp -h on both computers?

#9

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.

#10

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.

#11

Thanks for your comment, Axel. I’ll let cluster support know too.

#12

I suggest you update to the latest stable release 23 June 2022 for more features, bugfixes, and performance enhancements.

#13

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.

#14

Thanks for tthe correction!

Warm regards,
Vaibhav.