We’re trying to run multi-node MPI computations with TURBOMOLE 7.3, specifically the ridft program. We are running Slurm on CentOS 7, and users do not have ssh access to compute nodes.
From what I can see Turbomole really wants to use ssh (or rsh!) for communication among individual nodes.
In similar situations (e.g. NAMD) I’ve been able to write a ssh “stand-in” script that invokes srun under the hood, but I haven’t been able to make one that works with Turbomole.
Is anyone successfully running Turbomole in a slurm environment without ssh access?