Hi Paddy, Paddy Doyle <[email protected]> writes:
> Hi Loris, > > On Fri, Sep 26, 2014 at 03:24:58AM -0700, Loris Bennett wrote: > >> >> Hi, >> >> I'm installing GAMESS on our cluster for the first time and find that it >> has a slightly crufty, Slurm-unaware start script. >> >> Has anyone already adapted this for Slurm and is willing to share? > > It's a tricky one alright! > > See attached a custom rungms.slurm that I hacked together for our system... > > I had a little bit of fighting to get it to work with Slurm! :) The rungms > script is quite hard-coded with local values to begin with (and it's csh > which I > don't like as a scripting language). > > Our rungms.slurm script unfortunately still has some hard-coded paths from our > setup, and I used the python hostlist tool, so there's definitely some changes > to be made for your setup. > > I compiled GAMESS with Intel 14 and IMPI 4. > > I used a bunch of SLURM_* environment variables in the script. > > I tried to leave the control of the runtime setup (nodes/cores) in the hands > of > the Slurm submission script. > > E.g. if the user wanted 16 cores (in our cluster there are 8 per node), they'd > just use > > #SBATCH -n 16 > > ..and the rungms.slurm would figure out that it was 16 cores over 2 nodes, and > start 8 on each. > > Or if they need more RAM per core, they could ask for: > > #SBATCH -n 16 > #SBATCH -N 4 > > ..and again the rungms.slurm would use the Slurm environment to figure out how > many nodes and how many processes per node. > > I used the slurm-aware hydra launcher, which takes care of those details I > think. > > mpiexec.hydra -bootstrap slurm ... > > > > Hopefully it will be of use to you. > > Thanks, > Paddy Thanks, Paddy. I had noticed you mention the script on your GAMESS page at TCHPC, so I was already hoping you might be able to help me out ... I'll try to get it working following your example and once that's done maybe have a look at adapting it to fit in with 'modules' (although GAMESS seems to have a very strange notion of what 'version' means). Cheers, Loris -- Dr. Loris Bennett (Mr.) ZEDAT, Freie Universität Berlin Email [email protected]
