# Quickstep / MP2 / RPA / 128 H2O

## Description of Input Files

- [`H2O-128-PBE-TZ.inp`](H2O-128-PBE-TZ.inp):
  needed to generate an initial wfn for the SCF runs
- [`H2O-128-RI-dRPA-TZ.inp`](H2O-128-RI-dRPA-TZ.inp): actual RI-dRPA benchmark

## Additional files

- [`BASIS_H2O`](BASIS_H2O): contains the primary and auxiliary(RI) basis sets
- [`POTENTIAL_H2O`](POTENTIAL_H2O): contains the GTH pseudo potentials
- [`H2O-128.xyz`](H2O-128.xyz): geometry in xyz format

## How to Run the Benchmark

1. run `H2O-128-PBE-TZ.inp`: this will generate the file `H2O-128-PBE-TZ-RESTART.wfn`,
   necessary for the benchmark run.
2. run `H2O-128-RI-dRPA-TZ.inp` for the RI-RPA benchmark.

## Results

### Results on Piz Daint, CSCS
<!-- markdownlint-disable MD013 -->
| Input File             | Date       | CP2K Git SHA | Number of nodes | Node Configuration  | Runtime |
| ---------------------- | ---------- | ------------:| ---------------:| ------------------- | ------- |
| H2O-128-PBE-TZ.inp     | 2019-08-19 | 4519a8ad7    | 4 nodes         | 12 MPI x 1 OMP      | ~2 min  |
| H2O-128-RI-dRPA-TZ.inp | 2019-08-19 | 4519a8ad7    | 128 nodes       | 2 MPI x 6 OMP       | 80 min  |
| H2O-128-RI-dRPA-TZ.inp | 2019-12-03 | 78cea8eee    | 1024 nodes      | 2 MPI x 6 OMP       | 487 sec |
<!-- markdownlint-enable MD013 -->

*) The timings have been obtained on CRAY-XC50 (PizDaint@CSCS, GPU partition)
