GROMACS version: 2021.3
GROMACS modification: Yes/No
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I am trying to run protein-ligand MD simulation using slurm script on HPC system.
But I am getting the following error (screenshot attached). Any suggestion to solve this error would be highly appreciated.
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
No executable was specified on the mpirun command line.