Mod:Hunt Research Group/dlpoly install JB

Access to the software

DL_POLY_4.09 can be accessed free of charge for academic users. Visit the DL_POLY homepage, register and you will receive an e-mail including a link to download the software. Download the software as it is described in the email and unzip it to your location of choice.

The software comes with a manual, a README.txt, and an INSTALL file. All three are containing information regarding the installation of DL_POLY. Additionally, a short setup guide can be found in a link provided in the e-mail.

These file indicate you need to have the following programs on your Mac to install DL_POLY:

• gnu make
• cmake
• gcc
• gfortran
• a MPI

Preparation

Check if the programs listed above are installed by entering the following lines in a terminal window:

make --v

cmake --version

gcc --version

gfortran --version

mpiexec --v

The versions I am currently using are: GNU Make 3.81, cmake 3.14.1, gcc 4.2.1, gfortran 4.8.5, and MPICH 3.3.

If you have them installed you are ready to go to Compiling DL_POLY_4.09 and can skip the following sections. If one of the programs is missing, continue as follows:

To install gnu make and gcc, install the command line tools either by installing Xcode from the Appstore (this will take quite a while) or by entering the following line in a terminal window:

xcode-select --install

To install cmake and a MPI: either install them manually or use Homebrew. When using Homebrew you want to install cmake and mpich via the following commands in the terminal:

brew install cmake

brew install mpich

gfortran should come as part of gcc. If gfortran is not installed but gcc is, try to reinstall gcc via Homebrew:

brew install gfortran

Check if all required components are now installed.

Compiling DL_POLY_4.09

Now that all required components are installed, you can follow the instructions given in the email from DL_POLY regarding compiling and installing DL_POLY_4 on Linux systems.

cd into the unzipped dl_poly_4.09 folder using a terminal window. Enter the following commands:

mkdir build-mpi

cd build-mpi

FFLAGS="-O3" cmake ../

make -j4

Now you should have created a DLPOLY.Z executable in the bin directory of the dl_poly_4.09 directory. Copy and paste this executable in the execute directory of dl_poly_4.09.

cp ../bin/DLPOLY.Z ../execute/

Testing

If you want to test the executable you just created, go to Chapter 9 of the DL_POLY_4.09 manual and download the input files of one of the examples. Copy the CONFIG, CONTROL, and FIELD file in the execute directory of dl_poly_4.09. cd into the execute directory and enter the following line in the terminal window to start the DL_POLY run:

./DLPOLY.Z

DL_POLY GUI

DL_POLY_4.09 comes with a GUI, which is useful for checking that your CONFIG files creates a reasonable input structure. You can create simple input files with the GUI as well. The GUI is based on java, so you need to have it installed on your machine.

To build the GUI, cd into the java subdirectory of the dl_poly_4.09 directory. Now enter

./build

This should compile the GUI and create the executable: GUI.jar

Open the GUI via:

java -jar /Applications/dl_poly_4.09/java/GUI.jar &

Creating your own input files

Have a look at the manual and some of the examples to understand how the files are built.

DL_FIELD is a software to generate FIELD files for DL_POLY. However, according to an email of its developer, it is not suitable for creating input files for ILs at the moment but that may change.

An alternative to DL_FIELD is a python script which is called fftool. To make efficient use of it, it is necessary to have packmol installed.