core dumped-gromacs 2020 mpi

[Mary]

Hi all

I ran some jobs with gromacs 2020 mpirun and try running mmpbsa but the jobs were core dumped. I regenerated the tpr with gromacs 5, but not the trajectory as I dont know if it is possible or not.

This is the error I get:

NOsh_setupCalcMGPARA:  Oops!  You're trying to perform an 'mg-para' (parallel) calculation

NOsh_setupCalcMGPARA:  with a version of APBS that wasn't compiled with MPI!

NOsh_setupCalcMGPARA:  Perhaps you meant to use the 'async' flag?

NOsh_setupCalcMGPARA:  Bailing out!

/var/spool/slurm/slurmd/job4607729/slurm_script: line 13: 279679 Done                    echo 0 1

     279680 Segmentation fault      (core dumped) | g_mmpbsa -f new-skip2.xtc -s md.tpr -i mmpbsa.mdp -n index3.ndx -nomme -pbsa -decomp -pol polar-skip.xvg -pcon contrib_polskip.dat

How can I solve this issue without having to redo the simulations without mpi?

Thank you.