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Update readme to point to wiki
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# CabanaMD

is a proxy application for molecular dynamics (MD) based
on ExaMiniMD, modified to replace features with the CoPA
Cabana Particle Toolkit:
https://github.com/ECP-copa/Cabana
is a proxy application for molecular dynamics (MD) written with the CoPA
[Cabana Particle Toolkit](https://github.com/ECP-copa/Cabana). It was modified
directly from ExaMiniMD.

[ExaMiniMD](https://github.com/ECP-copa/ExaMiniMD) is a proxy app and research
vehicle for MD using the [Kokkos](https://github.com/kokkos/kokkos)
performance portability library ("KokkosMD"), where Cabana is a direct extension
of Kokkos.

ExaMiniMD is a proxy app and research vehicle for
MD using the Kokkos performance portability library
("KokkosMD"):
https://github.com/ECP-copa/ExaMiniMD
https://github.com/kokkos/kokkos
## [Configure, Build, and Test instructions](https://github.com/ECP-copa/CabanaMD/wiki/Build-Instructions)

## [Run instructions](https://github.com/ECP-copa/CabanaMD/wiki/Run-Instructions)

# Build instructions
The following shows how to configure and build CabanaMD.
## License

## Dependencies
CabanaMD has the following dependencies:

|Dependency | Version | Required | Details|
|---------- | ------- |-------- |------- |
|CMake | 3.9+ | Yes | Build system
|MPI | GPU Aware if CUDA Enabled | Yes | Message Passing Interface
|Kokkos | 3.0 | Yes | Provides portable on-node parallelism
|Cabana | master | Yes | Performance portable particle algorithms
|ArborX | master | No | Performance portable geometric search
|libnnp | 1.0.0 | No | Neural network potential utilities

Build Kokkos, followed by Cabana:
https://github.com/ECP-copa/Cabana/wiki/Build-Instructions

Build instructions are available for both CPU and GPU. Note that Cabana with
MPI is required (`-D Cabana_ENABLE_MPI=ON`)

## CPU Build
After building Kokkos and Cabana for CPU:
```
# Change directories as needed
export KOKKOS_DIR=$HOME/kokkos
export CABANA_DIR=$HOME/Cabana
cd ./CabanaMD
mkdir build
cd build
pwd
cmake \
-D CMAKE_PREFIX_PATH="$KOKKOS_DIR;$CABANA_DIR" \
-D CabanaMD_ENABLE_Serial=OFF \
-D CabanaMD_ENABLE_OpenMP=ON \
-D CabanaMD_ENABLE_Cuda=OFF \
-D CabanaMD_VECTORLENGTH=1 \
\
.. ;
make install
cd ../../
```

## GPU Build
After building Kokkos and Cabana for GPU:
https://github.com/ECP-copa/Cabana/wiki/Build-Instructions#GPU-Build

the GPU build is identical to that above except the options passed to CMake:
```
cmake \
-D CMAKE_CXX_COMPILER=$KOKKOS_SRC_DIR/bin/nvcc_wrapper \
-D CMAKE_PREFIX_PATH="$KOKKOS_DIR;$CABANA_DIR" \
-D CabanaMD_ENABLE_Serial=OFF \
-D CabanaMD_ENABLE_OpenMP=OFF \
-D CabanaMD_ENABLE_Cuda=ON \
-D CabanaMD_VECTORLENGTH=32 \
\
.. ;
```

## Neural network potential build
If using the optional neural network potential, additional CMake flags for
the location of the libnnp library (https://github.com/CompPhysVienna/n2p2)
and enabling the potential are needed (with one additional optional vector
length setting):
```
-D N2P2_DIR=$N2P2_DIR \
-D CabanaMD_ENABLE_NNP=ON \
-D CabanaMD_VECTORLENGTH_NNP=1 \
```

## ArborX neighbor list build
If using the optional ArborX library (https://github.com/arborx/ArborX),
changes to the Cabana CMake flags are needed:
```
-D CMAKE_PREFIX_PATH="$KOKKOS_DIR;$ARBORX_DIR"
-D Cabana_ENABLE_ARBORX=ON
```
CabanaMD is distributed under an [open source 3-clause BSD license](LICENSE).

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