A Quantum Chemistry package to run on GPU
To compile on NERSC, first install armadillo (remeber to add to PATH) and then download the package
git clone git@github.com:JiashuLiang/GPUChem.git
Then configure it
cd GPUChem
mkdir build
cd build
ARMADILLO_DIR=${ARMADILLO_INSTALL_PATH} cmake -DCMAKE_BUILD_TYPE=Debug -DCMAKE_CXX_COMPILER=CC ..
If you are in mp54 project, you can use the armadillo downloaded by me
export PATH=/global/cfs/cdirs/mp54/armadillo-12.2.0/build:$PATH
ARMADILLO_DIR=/global/cfs/cdirs/mp54/armadillo-12.2.0/build cmake -DCMAKE_BUILD_TYPE=Debug -DCMAKE_CXX_COMPILER=CC ..
Then make the tests
make GPUChem_tests
Before running the tests, make sure defining environment variable GPUChem_SCRATCH and GPUChem_aux (aux has been downloaded in the pacakage). For example,
export GPUChem_SCRATCH=$PSCRATCH
export GPUChem_aux={GPUChem_PATH}/aux
There are three tests for now. You can run each by
ctest -R Setup_test -V
ctest -R basis_test -V
ctest -R SCF_test -V