index misuse in check_assign_interactions_atom()
The attached dataset can be used in order to evidence an issue in check_assign_interactions_atom()
that was introduced during a revamp in c507ae4d
The issue only occurs with gmx_mpi
when more that one MPI task is used.
The issue affects both the master
and release-2020
branches.
In order to reproduce the issue :
# preprocess the data
gmx grompp -f mdp/equil_nvt_gpu.mdp -c em.gro -r em.gro -p topol_fin.top -n index.ndx -o nvt.tpr -maxwarn 2
# run in parallel
mpiexec -n 2 gmx_mpi mdrun -deffnm benchmark -s nvt.tpr -ntomp 1
This dataset can also be used to evidence the issue described in #3626 (closed) (and that has already been fixed) and the issue whose fix is discussed at !448 (merged)