Cut-off scheme option not recognized

User discussions
1

GROMACS version: 4.6.5
GROMACS modification: No

I got the following error message while running parallelized simulations with OpenMP:

OpenMP threads have been requested with cut-off scheme Group, but these are only supported with cut-off scheme Verlet

I set the cut-off scheme to Verlet by adding the line “cutoff-scheme = Verlet” to my mdp files, as suggested in the gmx-users mailing list (https://mailman-1.sys.kth.se/pipermail/gromacs.org_gmx-users/2014-March/088079.html).

However, with this modification to my mdp files, I am still getting the same error message as above.

The Gromacs I used is installed via Anaconda.

Thank you for your help in advance!

Kind regards,

Gangtong

2

You need to regenerate the .tpr file with this updated .mdp file.

Please use a supported version of GROMACS. Support for the 4.6 series ended years ago.

3

Hi Dr. Lemkul, thank you for your suggestion!
I now opted for Gromacs 2018.3 and solved the problem by setting “coulombtype=Cut-off”, “vdwtype=Cut-off”, “cutoff-scheme=Verlet” in all the mdp files.