Overview Many popular software packages for computational chemistry are available on Rivanna.
General considerations Most computational chemistry packages utilize MPI for parallel execution. Accordingly, the SLURM job scripts should contain the following two SBATCH directives:
#SBATCH -N <M> # request M nodes (replace with a number) #SBATCH –ntasks-per-node=<L> # request L MPI processes per node You should launch your program with srun as the MPI executor, for example for Quantum Espresso
srun pw.x -in mymol.in Please see the page of the particular package you wish to use for more details.
VASP Users The Vienna Ab-Initio Simulation Package, is licensed by individual groups and we do not have a common installation.