qmcpack

Link to section 'Description' of 'qmcpack' Description

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.

Link to section 'Versions' of 'qmcpack' Versions

Scholar: v3.5.0
Gilbreth: v3.5.0
Anvil: v3.5.0

Link to section 'Module' of 'qmcpack' Module

You can load the modules by:

module load ngc
module load qmcpack

Link to section 'Example job' of 'qmcpack' Example job

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 -c 8
#SBATCH --gpus-per-node=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