Large Memory Computing
Debugging

Installing your own version of Qmcpack

These instructions are for users who need to install their own version of Qmcpack.

Do not load the 'qmcpack' module. If you have a 'qmcpack' module loaded, unload it:

module unloadqmcpack

Step 1: Create a new directory where you want to install Qmcpack:

mkdir -p qmcpack/src
cd qmcpack/src/

Step 2: Download the version of Qmcpack you want from the GitHub repo:

https://github.com/QEF/q-e/releases
wget https://github.com/QMCPACK/qmcpack/archive/v3.10.0.tar.gz
tar xvf v3.10.0.tar.gz
cd qmcpack-3.10.0/

Step 3: Load the newer compiler module and configure it with custom flags.

module load mpi/openmpi_4.0.5_intel_2020.2_slurm20
module load intel/2020.2 cuda/11.1.1
module load hdf5/1.12.0_openmpi_4.0.5_intel_2020.2_slurm20
module load python/3.6.6
module load boost/1.68
module load cmake/3.15.4
cd build
cmake -DCMAKE_INSTALL_PREFIX=/users/<username>/qmcpack/ -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx \
-DQE_BIN=/gpfs/runtime/opt/quantumespresso/6.4_openmpi_4.0.5_intel_2020.2_slurm20/bin/ \
-DBUILD_PPCONVERT=1 -DBUILD_AFQMC=0 -DENABLE_MKL=1 \
-DQMC_VERBOSE_CONFIGURATION=1 QMC_COMPLEX=1 ..

More configuration options can be found here.

The --prefix PATH will be replaced by your custom install location

Step 4: If you are happy with the configure flags then install them by:

make -j 8
make install

Step 5 (Optional): Adding Qmcpack to your path

Add the following lines to your ~/.bashrc

export PATH=/users/<username>/qmcpack/bin:$PATH
export PYTHONPATH=/gpfs/<username>/qmcpack/qmcpack-3.10.0/nexus/lib:$PYTHONPATH

Restart the Oscar session or source .bashrc