<languages />

= General =

DL_POLY is a general purpose classical molecular dynamics (MD) simulation software.  It provides scalable performance from a single processor workstation to a high performance parallel computer.  DL_POLY_4 offers fully parallel I/O as well as a NetCDF alternative to the default ASCII trajectory file.

There is a mailing list [https://www.jiscmail.ac.uk/cgi-bin/webadmin?A0=DLPOLY here.]

= License limitations =

'''DL_POLY''' is now [https://gitlab.com/DL%20POLY%20Classic/dl%20poly open source] and it does not require registration. A new module '''dl_poly4/5.1.0''' is already installed under '''StdEnv/2023''' and it is accessible for all users. However, if you would like to use the previous versions ('''dl_poly4/4.10.0''' and/or '''dl_poly4/4.08'''), you should contact [[Technical_support | support]] and ask to be added to the POSIX group that controls access to DL_POLY4. There is no need to register on DL_POLY website.

= Modules =
To see which versions of DL_POLY are installed on our systems, run <code>module spider dl_poly4</code>. See [[Using modules]] for more about <code>module</code> subcommands.

To load the version '''5.x''', use:

<code>module load StdEnv/2023  intel/2023.2.1  openmpi/4.1.5 dl_poly4/5.1.0</code>

To load the previous version 4.10.0, use: 

<code>module load StdEnv/2023 intel/2020.1.217  openmpi/4.0.3 dl_poly4/4.10.0</code>

Note that this version requires to be added to a POSIX group as explained above in [[#License limitations | License limitations]].

We do not currently provide a module for the Java GUI interface.

= Scripts and examples =

The input files shown below (CONTROL and FIELD) were taken from example TEST01 that can be downloaded from the page of [ftp://ftp.dl.ac.uk/ccp5/DL_POLY/DL_POLY_4.0/DATA/ DL_POLY examples].

To start a simulation, one must have at least three files:

* '''CONFIG''': simulation box (atomic coordinates)
* '''FIELD''': force field parameters
* '''CONTROL''': simulation parameters (time step, number of MD steps, simulation ensemble, ...etc.)


<tabs>
<tab name="CONTROL">
{{File
  |name=CONTROL
  |lang="txt"
  |contents=
SODIUM CHLORIDE WITH (27000 IONS)

restart scale
temperature           500.0
equilibration steps   20
steps                 20
timestep              0.001

cutoff                12.0
rvdw                  12.0
ewald precision       1d-6  

ensemble nvt berendsen 0.01

print every           2
stats every           2
collect
job time              100
close time            10

finish
}}
</tab>
<tab name="FIELD">
{{File
  |name=FIELD
  |lang="txt"
  |contents=
SODIUM CHLORIDE WITH EWALD SUM (27000 IONS)
units internal
molecular types 1
SODIUM CHLORIDE
nummols 27
atoms 1000
Na+          22.9898         1.0  500
Cl-           35.453        -1.0  500
finish
vdw    3 
Na+     Na+     bhm      2544.35      3.1545      2.3400   1.0117e+4   4.8177e+3
Na+     Cl-     bhm      2035.48      3.1545      2.7550   6.7448e+4   8.3708e+4
Cl-     Cl-     bhm      1526.61      3.1545      3.1700   6.9857e+5   1.4032e+6
close
}}
</tab>
<tab name="Serial job">
{{File
  |name=run_serial_dlp.sh
  |lang="bash"
  |contents=
#!/bin/bash

#SBATCH --account=def-someuser
#SBATCH --ntasks=1
#SBATCH --mem-per-cpu=2500M      # memory; default unit is megabytes.
#SBATCH --time=0-00:30           # time (DD-HH:MM).

# Load the module:

module load StdEnv/2023  
module load intel/2023.2.1  openmpi/4.1.5 dl_poly4/5.1.0

echo "Starting run at: `date`"

dlp_exec=DLPOLY.Z

${dlp_exec}

echo "Program finished with exit code $? at: `date`"
}}
</tab>
<tab name="MPI job">
{{File
  |name=run_mpi_dlp.sh
  |lang="bash"
  |contents=
#!/bin/bash

#SBATCH --account=def-someuser
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=4
#SBATCH --mem-per-cpu=2500M      # memory; default unit is megabytes.
#SBATCH --time=0-00:30           # time (DD-HH:MM).

# Load the module:

module load StdEnv/2023  
module load intel/2023.2.1  openmpi/4.1.5 dl_poly4/5.1.0

echo "Starting run at: `date`"

dlp_exec=DLPOLY.Z

srun ${dlp_exec}

echo "Program finished with exit code $? at: `date`"
}}
</tab>
</tabs>

= Related software =

* [[VMD]]
* [[LAMMPS]]