Energy minimization error sc-r-power = 48 not supported

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Dear Gromacs Community,

I am getting the following error during energy minimization of my system using Gromacs 2022.1 version. I appreciate your help.

I used the following command : gmx_mpi mdrun -v -deffnm em
ERROR:
fatal error
gromacs/2022.1 does not support sc-r-power = 48.

System: My system contains ~2000 Proteins, 2 RNA chains, ~2000 ZN+2 ions, 30 million water tip3p and 5000 Chloride ions.

I tried two different things and none of these have worked:

  1. I assigned the value of sc-r-power = 6 in the minim.mdp file while preparing em.tpr.
    It gave me the same error as above.
  2. I prepared and ran the simulation with gromacs/2019.6 mdrun_mpi. this gave me a different error:
    Memory allocation failed:
    std::bad_alloc
2

With which GROMACS version did you prepare the tpr for 2022.1?

I recall having seen this issue before, but I don’t recall the cause of it. I think it should work when using grompp from 2022.1. Otherwise a newer 2022 patch release should certainly work.

3

Hello,

Thanks for the response. I will try using the newer patches.
I got the sc-r-power=48 not supported error message when I prepare tpr file using gromacs/2022.1
I also tried 2019.6 and 2020.1 version to prepare tpr file but they give bad memory allocation error.

I could run md on the same protein system without RNA and ZN+2 but I get these errors when I put RNA and zn+2 into the system.