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

Gupta
Wed, 12 Apr 2023 07:21:26 +0000
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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

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