bug in pair style lj/sf/omp ?


Here’s a simple way to reproduce the bug: take the latest version of lammps, compiled with the USER-OMP package. Use the standard LJ liquid benchmark input script: http://lammps.sandia.gov/inputs/in.lj.txt

Then simply change the pair style form lj/cut to lj/sf. Now run with and without the “-sf omp” flag and you’ll get very different thermodynamics. I think the lj/sf results are correct and the lj/sf/omp are wrong.

The error also occurs without the “-sf omp” flag, when “lj/sf/omp” and “package omp 1 force” are used in the inputs script, i.e. with serial neighbour lists. That’s why I think the error is in the lj/sf/omp pair style.


Dr. Jürg Diemand, Theoretical Physics and Computational Science, University of Zurich.

This is something Axel can look into.


This is something Axel can look into.

yes. confirmed. this is a bug in USER-OMP. a patch to fix it is attached.


lammps-pair-lj-sf-omp-fix.diff.gz (375 Bytes)

pair_lj_sf_omp.cpp.gz (1.6 KB)