DL_MONTE2

Overview

DL_MONTE2 provides Monte Carlo simulation of condensed phases, via DL_POLY.

The primary objective of DL_Monte is to provide an alternate methodology for users of the DL_POLY program. As far as possible the input and commands are the same as those used in DL_POLY.

At present DL_MONTE is capable of Metropolis sampling only.

Version 2.0.6 is installed on the CSF and it was compiled with Intel 17.
Version 2.07 is installed on the CSF and it was compiled with Intel 19.1.

Restrictions on use

Whilst the software is free for academic usage there are limitations within the license agreement which must be strictly adhered to by users. All users who wish to use the software must request access to the ‘dlmonte’ unix group. A copy of the full license is available on the CSF in $DL_MONTE_HOME/doc/DL_MONTE_licence.pdf. Important points to note are:

• No industrially-funded work must be undertaken using the software. See clauses 2.1.3 and 2.2 of the license.
• The software is only available to Staff and Students of the University of Manchester. Users are reminded that they must not share their password with anyone, or allow anyone else to utlise their account.
• Citation of the software must appear in any published work. See clause 4.2 for the required text.

There is no access to the source code on the CSF.

To gain access to DL_MONTE please email its-ri-team@manchester.ac.uk and confirm that your work will be in line with the above T&cs.

Set up procedure

We now recommend loading modulefiles within your jobscript so that you have a full record of how the job was run. See the example jobscript below for how to do this. Alternatively, you may load modulefiles on the login node and let the job inherit these settings.

Load the following modulefiles:

module load apps/intel-19.1/dl_monte2/2.07
module load apps/intel-17.0/dl_monte2/2.0.6

Running the application

Please do not run DL_MONTE on the login node. Jobs should be submitted to the compute nodes via batch.

Serial batch job submission

Change to the directory where you have the required input files, and where the application will run.

Create a batch submission script (which will load the modulefile in the jobscript), for example:

#!/bin/bash --login
#$ -cwd             # Job will run from the current directory
                    # NO -V line - we load modulefiles in the jobscript

module load apps/intel-17.0/dl_monte2/2.0.6

DLMONTE-SRL.X

Submit the jobscript using:

qsub scriptname

where scriptname is the name of your jobscript.

Parallel batch job submission

Change to the directory where you have the required input files, and where the application will run.

Create a batch submission script (which will load the modulefile in the jobscript), for example:

#!/bin/bash --login
#$ -cwd             # Job will run from the current directory
#$ -smp.pe 4
                    # NO -V line - we load modulefiles in the jobscript

module load apps/intel-17.0/dl_monte2/2.0.6

mpirun -np $NSLOTS DLMONTE-PRL.X

Submit the jobscript using:

qsub scriptname

where scriptname is the name of your jobscript.

Further Info

• User doc in $DLMONTE_HOME/doc/DL_MONTE-2.02-Manual.pdf which can be read using evince.
• Coding guide in $DLMONTE_HOME/doc/DL_MONTE-2_Coding_Guide.pdf, use evince
  for viewing

• DL_MONTE2 website