core dumped-gromacs 2020 mpi

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Mary

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Dec 18, 2020, 6:54:14 PM12/18/20
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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.
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