GROMACS version: 2020.5
GROMACS modification: Yes/No
Here post your question
gmx mdrun -v -deffnm min0
Reading file min0.tpr, VERSION 2020.5 (single precision)
NOTE: Parallelization is limited by the small number of atoms,
only starting 1 thread-MPI ranks.
You can use the -nt and/or -ntmpi option to optimize the number of threads.
Can not increase nstlist because an NVE ensemble is used
1 GPU selected for this run.
Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:
PP:0
PP tasks will do (non-perturbed) short-ranged interactions on the GPU
PP task will update and constrain coordinates on the CPU
Using 1 MPI thread
Non-default thread affinity set, disabling internal thread affinity
Using 32 OpenMP threads
Program: gmx mdrun, version 2020.5
Source file: src/gromacs/mdlib/forcerec.cpp (line 869)
Software inconsistency error:
unimplemented potential modifier
I am getting error while running, Free Energy Calculations: Methane in Water but i am running for protein-ligand complexes @jalemkul