GROMACS version:2019.1 and 2020.3
GROMACS modification: Yes/No
Here post your question
I have generated gromacs input file using charmmGUI. Upon running the first minimization before system equilibration I get following errors. This is same with gromcas version 2019.1 and 2020.3 tried on GPU and CPU respectively.
gmx mdrun -v -deffnm step4.0_minimization
Determining whether a GPU is present for GROMACS and starting the proper gmx_mpi program
Step= 509, Dmax= 1.7e+38 nm, Epot= 6.53102e+17 Fmax= inf, atom= 91195
Step= 510, Dmax= 2.0e+38 nm, Epot= 6.52960e+17 Fmax= inf, atom= 91195
Step= 511, Dmax= 2.4e+38 nm, Epot= 6.52823e+17 Fmax= inf, atom= 91195
Step= 512, Dmax= 2.9e+38 nm, Epot= 6.52683e+17 Fmax= inf, atom= 91195
/usr/software/GROMACS/gmx.sh: line 19: 2246757 Segmentation fault (core dumped) /usr/software/GROMACS/gpu/bin/gmx_mpi “$@”