To get more information about a specific module version, run the module spider command, for example: module spider quantumespresso/6.3 To get an up-to-date list of the installed chemistry applications, log on to Rivanna and run the following command in a terminal window: module keyword chem We have basic instructions for building VASP on Rivanna at its page. The Vienna Ab-Initio Simulation Package, is licensed by individual groups and we do not have a common installation. Please see the page of the particular package you wish to use for more details. You should launch your program with srun as the MPI executor, for example for Quantum Espresso srun pw.x -in mymol.in #SBATCH -ntasks-per-node= # request L MPI processes per node Accordingly, the Slurm job scripts should contain the following two SBATCH directives: #SBATCH -N # request M nodes (replace with a number) Most computational chemistry packages utilize MPI for parallel execution. Many popular software packages for computational chemistry are available on Rivanna.
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