Removed old README as it is no longer relevant.

gpaw/README.old.md

-PRACE Benchmarks for GPAW
-=========================
-
-GPAW
-----
-
-### Code description
-
-[GPAW](https://wiki.fysik.dtu.dk/gpaw/) is a density-functional theory (DFT)
-program for ab initio electronic structure calculations using the projector
-augmented wave method. It uses a uniform real-space grid representation of the
-electronic wavefunctions that allows for excellent computational scalability
-and systematic converge properties.
-
-GPAW is written mostly in Python, but includes also computational kernels
-written in C as well as leveraging external libraries such as NumPy, BLAS and
-ScaLAPACK. Parallelisation is based on message-passing using MPI with no
-support for multithreading. Development branches for GPGPUs and MICs include
-support for offloading to accelerators using either CUDA or pyMIC/libxsteam,
-respectively.
-
-
-### Download
-
-GPAW is freely available under the GPL license. The source code can be
-downloaded from the [Git repository](https://gitlab.com/gpaw/gpaw) or as
-a tar package for each release from [PyPi](https://pypi.org/simple/gpaw/).
-
-For example, to get version 1.4.0 using git:
-```bash
-git clone -b 1.4.0 https://gitlab.com/gpaw/gpaw.git
-```
-
-
-### Install
-
-Generic [installation instructions](https://wiki.fysik.dtu.dk/gpaw/install.html)
-and
-[platform specific examples](https://wiki.fysik.dtu.dk/gpaw/platforms/platforms.html)
-are provided in the [GPAW wiki](https://wiki.fysik.dtu.dk/gpaw/). For
-accelerators, architecture specific instructions and requirements are also
-provided for [Xeon Phis](build/build-xeon-phi.md) and for
-[GPGPUs](build/build-cuda.md).
-
-Example [build scripts](build/examples/) are also available for some PRACE
-systems.
-
-
-Benchmarks
-----------
-
-### Download
-
-The benchmark set is available in the [benchmark/](benchmark/) directory or
-alternatively, for download, either directly from the development
-[Git repository](https://github.com/mlouhivu/gpaw-benchmarks/tree/prace)
-or from the PRACE RI website (http://www.prace-ri.eu/ueabs/).
-
-To download the benchmarks, use e.g. the following command:
-```
-git clone -b prace https://github.com/mlouhivu/gpaw-benchmarks
-```
-
-
-### Benchmark cases
-
-#### Case S: Carbon nanotube
-
-A ground state calculation for a carbon nanotube in vacuum. By default uses a
-6-6-10 nanotube with 240 atoms (freely adjustable) and serial LAPACK with an
-option to use ScaLAPACK. Expected to scale up to 10 nodes and/or 100 MPI
-tasks.
-
-Input file: [benchmark/carbon-nanotube/input.py](benchmark/carbon-nanotube/input.py)
-
-#### Case M: Copper filament
-
-A ground state calculation for a copper filament in vacuum. By default uses a
-2x2x3 FCC lattice with 71 atoms (freely adjustable) and ScaLAPACK for
-parallelisation. Expected to scale up to 100 nodes and/or 1000 MPI tasks.
-
-Input file: [benchmark/carbon-nanotube/input.py](benchmark/copper-filament/input.py)
-
-#### Case L: Silicon cluster
-
-A ground state calculation for a silicon cluster in vacuum. By default the
-cluster has a radius of 15Å (freely adjustable) and consists of 702 atoms,
-and ScaLAPACK is used for parallelisation. Expected to scale up to 1000 nodes
-and/or 10000 MPI tasks.
-
-Input file: [benchmark/carbon-nanotube/input.py](benchmark/silicon-cluster/input.py)
-
-
-### Running the benchmarks
-
-No special command line options or environment variables are needed to run the
-benchmarks on most systems. One can simply say e.g.
-```
-srun gpaw-python input.py
-```
-
-#### Special case: KNC
-
-For KNCs (Xeon Phi Knights Corner), one needs to use a wrapper script to set
-correct affinities for pyMIC (see
-[scripts/affinity-wrapper.sh](scripts/affinity-wrapper.sh) for an example)
-and to set two environment variables for GPAW:
-```shell
-GPAW_OFFLOAD=1  # (to turn on offloading)
-GPAW_PPN=<no. of MPI tasks per node>
-```
-
-For example, in a SLURM system, this could be:
-```shell
-GPAW_PPN=12 GPAW_OFFLOAD=1 mpirun -np 256 -bootstrap slurm \
-  ./affinity-wrapper.sh 12 gpaw-python input.py
-```
-
-#### Examples
-
-Example [job scripts](scripts/) (`scripts/job-*.sh`) are provided for
-different PRACE systems that may offer a helpful starting point.