DL_MONTE 2

Licensing

The current release of DL_MONTE 2 can be obtained free of charge.

Access

DL_MONTE is not currently available on Isambard.

Versions

The use and build instructions are for release 2.07.

Running

To run DL_MONTE 2 on Isambard you will need to provide your source code. Instructions for compiling on Isambard are provided below.

Example Job Submission Scripts

Arm

#!/bin/bash --login
#PBS -N dlmnote_job

# Select 1 nodes (maximum of 64 cores)
#PBS -l select=1:ncpus=64

# Select wall time 10 hours
#PBS -l walltime=10:0:0

# Use the arm nodes
#PBS -q arm

# Load modules for currently recommended VASP build - see build instructions for more info
module swap PrgEnv-cray PrgEnv-gnu

# Move to directory that script was submitted from
export PBS_O_WORKDIR=$(readlink -f $PBS_O_WORKDIR)
export OMP_NUM_THREADS=1
cd $PBS_O_WORKDIR

# XC requires use of aprun to launch job on compute notes
# Isambard is configured to only allow a single aprun instance per user per node.
# If you wish to run production workloads on Isambard you will need a taskfarmer.
aprun -n 1 DL_MONTE-SRL.X

Cray XC machines only allow one aprun job per node. In order to run fully populated nodes, you will need to use a taskfarmer such as:

x86

#!/bin/bash --login
#PBS -N dlmonte_job

# Select 1 nodes (maximum of 36 cores)
#PBS -l select=1:ncpus=36
#PBS -l walltime=10:0:0

# Use the Intel Xeon (Broadwell) nodes
#PBS -q pascalq

module purge

module load  craype-network-infiniband
module load  pbspro/13.1.0.160576
module load  craype-broadwell
module load  intel-parallel-studio-xe/compilers/64/2017u2/17.0.2

# Move to directory that script was submitted from
export PBS_O_WORKDIR=$(readlink -f $PBS_O_WORKDIR)
export OMP_NUM_THREADS=1
cd $PBS_O_WORKDIR

DL_MONTE-SRL.X

Compilation

Arm

As of 9th July 2020 the latest version of DL_MONTE 2 can be downloaded directly with:

wget https://gitlab.com/dl_monte/dl_monte-releases/-/raw/master/dl_monte_release_v2.07.tar.gz

Instructions for building DL_MONTE 2 on Arm:

# Load modules for currently recommended DL_MONTE build - see build instructions for more info

# Currently we recommend compiling with the gnu programming environment
module swap PrgEnv-cray PrgEnv-gnu

# And build DL_MONTE
./build: SRL dir isambard-gfortran

x86

Instructions for building DL_MONTE 2 on x86:

# Load modules for build

module purge
module load shared
module load craype-network-infiniband
module load craype-broadwell
module load pbspro
module load intel-parallel-studio-xe/compilers/64/2017u2/17.0.2

# Now build.

./build: SRL dir intel