QMCPACK is an open-source, high-performance electronic structure code that implements numerous Quantum Monte Carlo algorithms. Its main applications are electronic structure calculations of molecular, periodic 2D and periodic 3D solid-state systems. Variational Monte Carlo (VMC), diffusion Monte Carlo (DMC) and a number of other advanced QMC algorithms are implemented. By directly solving the Schrodinger equation, QMC methods offer greater accuracy than methods such as density functional theory, but at a trade-off of much greater computational expense. Distinct from many other correlated many-body methods, QMC methods are readily applicable to both bulk (periodic) and isolated molecular systems. QMCPACK Manual
Before running the NGC QMCPACK container please ensure your system meets the following requirements.
QMCPACK has been optimized for
x86_64_v3. See here for more information.
The following examples demonstrate how to run the NGC QMCPACK container on systems ranging from single GPU workstations up to large-scale production HPC clusters.
Set the NGC QMCPACK container version:
Use the QMCPACK sample data fetching script to automatically download and extract the sample data.
wget -O - https://gitlab.com/NVHCP/ngc-examples/raw/master/qmcpack/v3.5.0/get_S32.sh | bash cd ./S32_example
To run QMCPACK on the
NiO-fcc-S32-dmc.xml sample data:
docker run --gpus all -it --rm --privileged --net=host -v $PWD:/host_pwd -w /host_pwd nvcr.io/hpc/qmcpack:$QMCPACK_VERSION mpirun -np 2 qmcpack /host_pwd/NiO-fcc-S32-dmc.xml
Docker versions below 1.40 must enable GPU support with
docker run --runtime nvidia -it --rm --privileged --net=host -v $PWD:/host_pwd -w /host_pwd nvcr.io/hpc/qmcpack:$QMCPACK_VERSION mpirun -np 2 qmcpack /host_pwd/NiO-fcc-S32-dmc.xml
There is currently a bug in older Docker versions with newer Ubuntu images, using the latest tag of QMCPACK requires the
--privileged flag to run the container, or an update to Docker.
singularity run --nv -B $PWD:/host_pwd --pwd /host_pwd docker://nvcr.io/hpc/qmcpack:$QMCPACK_VERSION mpirun -np 2 qmcpack /host_pwd/NiO-fcc-S32-dmc.xml
There is currently an issue in Singularity versions below v3.5 causing the
LD_LIBRARY_PATH to be incorrectly set within the container environment. As a workaround The
LD_LIBRARY_PATH must be unset before invoking Singularity:
LD_LIBRARY_PATH="" singularity run --nv -B $PWD:/host_pwd --pwd /host_pwd docker://nvcr.io/hpc/qmcpack:$QMCPACK_VERSION mpirun -np 2 qmcpack /host_pwd/NiO-fcc-S32-dmc.xml
Clusters running the Slurm resource manager and Singularity container runtime may launch parallel QMCPACK experiments directly through
srun. The NGC QMCPACK container supports
pmi2, which is available within most Slurm installations, as well as
pmix3. A typical parallel experiment would take the following form.
$ srun --mpi=pmi2 [srun_flags] singularity run --nv [singularity_flags] docker://nvcr.io/hpc/qmcpack:$QMCPACK_VERSION <input.xml>