Build gromacs with deepmd support

build-gmx-deepmd.sh

#!/bin/bash
set -e

source ./activate
module load gcc/9.3
module load cmake/3.21
# module unload gcc

[ -d gromacs-2020.2 ] || {
wget http://ftp.gromacs.org/pub/gromacs/gromacs-2020.2.tar.gz
tar -xvf gromacs-2020.2.tar.gz
}

[ -f patch.done ] || {
dp_gmx_patch -d gromacs-2020.2 -v 2020.2 -p
touch patch.done
}

pushd gromacs-2020.2
[ -f build.done ] || {
export CC=$(which gcc)
export CXX=$(which g++)
# export CMAKE_PREFIX_PATH="/path/to/fftw-3.3.9" # fftw libraries

rm -rf build || true
mkdir -p build
cd build

env | grep -i cuda
which cmake

# -DCMAKE_CXX_STANDARD=14 \
cmake .. \
           -DGMX_MPI=ON \
           -DGMX_GPU=CUDA \
           -DGMX_CUDA_TARGET_SM=80 \
           -DCMAKE_CUDA_ARCHITECTURES=80 \
           -DCUDA_TOOLKIT_ROOT_DIR=$CUDA_HOME \
           -DCMAKE_INSTALL_PREFIX=../dist
make -j 4
make install


touch build.done

}
popd