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Mod:Hunt Research Group/Installing DL POLY 4.09 on MacOS Mojave

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The instructions are written to install DL_POLY_4.09 on MacOS Mojave 10.14.4. It was last tested on the 08/04/19.

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 files 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 --version

The versions definitely working fine together 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 Macports When using Macports you want to install cmake and mpich via the following commands in the terminal:


sudo port install cmake

sudo port install mpich


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


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.

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

cd xx/dl_poly_4.09
mkdir build-mpi
cd build-mpi
FFLAGS="-O3" cmake ../
make -j4

Now you should have created a DLPOLY.Z executable in the dl_poly_4.09/build-mpi/bin/ directory. Copy this executable to dl_poly_4.09/execute/ direcotry. 

cd xx/dl_poly_4.09/build-mpi/bin/
cp 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.

Old instructions

Link to old instructions


The first things that you need to install are programs to make DL_poly work

  1. Xcode
  2. Command Line Tools
  3. Macports
  4. gfortran

Xcode take the longest to install, so start with that one first! Xcode can be found on the apple app store.

Command Line tools requires a little searching for, but can be found on the apple developer site [1]. Scroll to the bottom of the page to locate "see more downloads' and click on that link. Select the most appropriate Command Line Tools option for your Mac

Mac ports can be dowloaded from [2] , again install the most appropriate for your Mac.

gfortran can be found...


Once all of these are installed its possible to start to installation of DL_poly.

The procedure below works for DL_poly4.08 It might not work for the version you are trying to install!

Once you have downloaded and unzipped the DL_poly file make a new directory called build-serial. Using the terminal navigate to this directory and type.

'sude port install cmake" if make is not installed already. To check simply type make and return in the terminal.

Once cmake is installed type 'cmake ../ -DWITH_MPI=OFF

then type

'make install'

Even older instructions

We want to use dlpoly 2 (classic) or dlpoly 4 problems installing dlpoly 4 on macs

Install DL_POLY V2.20 serial on iMac

--Ling Ge, 25-Feb-09

0. Follow the instructions in W. Smith's email to decrypt.

1. Download Xcode from the mac developer website

2. Install gcc package in Xcode

3. Install gfortran. I got the installer from http://www.macresearch.org/xcode_gfortran_plugin_update; we used the one called " August 2007 Build (59 MB Download)", this does all the dirty work.

4. test gfortran

5. cp /build/MakeSEQ ../srcmod/Makefile

6. make gfortran

7. /execute/./gui (if the following error occurs: "Exception in thread "main" java.lang.UnsupportedClassVersionError: Bad Version number in .class File, then it the runtime environment on the mac is not the one assumed by the classfiles. ) recompiled against the leopard runtime and asked it to play nicely with java 2.0

Useful websites:

DL-POLY tutorial and exercises:

http://www.cse.scitech.ac.uk/ccg/software/DL_POLY/TUTORIAL/Tutorial_1_files/frame.htm

http://www.cse.scitech.ac.uk/ccg/software/DL_POLY/TUTORIAL/EXERCISES/

Fernando Bresme's tutorial at IC:

https://www.ch.ic.ac.uk/wiki/index.php/Mod:phys3.1

How to install DL_POLY on a Mac:

http://www.cse.scitech.ac.uk/ccg/software/DL_POLY/FAQ/FAQ13.shtml

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