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. For more information, please check: NGC: https://ngc.nvidia.com/catalog/containers/hpc:qmcpack
- v3.5.0
- mpirun
- qmcpack
You can load the modules by:
module load ngc module load qmcpack
Warning
Using #!/bin/sh -l
as shebang in the slurm job script will cause the failure of some biocontainer modules. Please use #!/bin/bash
instead.
To run qmcpack on our clusters:
#!/bin/bash #SBATCH -A myallocation # Allocation name #SBATCH -t 1:00:00 #SBATCH -N 1 #SBATCH -n 1 #SBATCH --job-name=qmcpack #SBATCH --mail-type=FAIL,BEGIN,END #SBATCH --error=%x-%J-%u.err #SBATCH --output=%x-%J-%u.out module --force purge ml ngc qmcpack