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DL_POLY_4

License information

DL_POLY is currently licensed under the GNU General Pulbic License version 3, a copy of which can be found in the LICENSE.rst file in the GitLab repository.

After installation with EasyBuild and loading the module, a copy of the license can also be found in the subdirectory $EBROOTDL_POLY_4/share/licenses/DL_POLY_4.

User documentation

DL_POLY is a general purpose parallel molecular dynamics simulation package developed at Daresbury Laboratory by I.T. Todorov & W. Smith.

There is some web based documentation and the GitLab repository also contains some information on building if you want to try an independent build.

Installation

Currently, the release version of 5.1.0 and pre-release version 5.2.0-pre do not compile with the Cray Fortran compiler. Some code changes between 5.1.0-pre and 5.1.0 are not appreciated by that compiler.

The code also produces several warnings that may point to bugs, and though 5.1.0 and later do compile with the GNU compilers, we cannot guarantee that the generated binaries will be correct (though it does appear that the developers use GNU Fortran more often).

Generally speaking the code seems to be a bit of a mess. In version 5.1.0-pre it is possible to configure with OpenMP, but in 5.1.0 this is no longer possible even though the example build configurations still show OpenMP support.

SINCE INSTRUCTIONS ARE SO UNCLEAR, SINCE SO MANY WARNINGS APPEAR DURING COMPILATION, AND SINCE THERE ARE SEEMINGLY VERY UNLOGICAL CHANGES BETWEEN VERSIONS, IT IS CLEAR THAT THIS IS A RATHER EXPERIMENTAL CODE FOR WHICH WE CANNOT OFFER MORE SUPPORT THAN SIMPLE COMPILE EXAMPLES THAT GENERATE A BINARY.

User-installable modules (and EasyConfigs)

Install with the EasyBuild-user module: 

eb <easyconfig> -r
To access module help after installation and get reminded for which stacks and partitions the module is installed, use module spider DL_POLY_4/<version>.

EasyConfig:

Technical documentation

DL_POLY is a general purpose classical molecular dynamics (MD) simulation software developed at Daresbury Laboratory (UK).

Note that there is also an older version, DL_POLY_Classic, also available in a GitLab repository.

Building instructions

  • This code is a Fortran code.

  • It can use several external libraries but this is not very well documented. The best way to learn about build options is to study all configuration examples in the utils subdirectory of the sources.

EasyBuild

Version 5.1.0-pre for cpeCray/23.09

  • EasyConfig is a simple derivative of the EasyBuilder ones, but with some more information in the module help.

  • Added the OpenMP option.

  • Note: Tried compile 5.1.0 and 5.2.0-pre, but both failed with error messages about the code. Though the code has been used on Archer2 and the documentation indicates that the Cray compiler was used, it looks like newer versions were not tested (5.1.0-pre was the version found in the documentation for building on Archer2 at the time of the development of the EasyConfig).

Version 5.1.0 for cpeGNU/23.09

  • Trivial port of the EasyConfig developed for cpeCray, but it needs a particular flag with gfortran to avoid type mismatch errors.

  • It appears though that OpenMP support is no longer present as WITH_OPENMP remains unused, despite examples in the utils subdirectory claiming the opposite...

Version 5.2.0-pre for cpeGNU/223.09

  • Trivial port of the EasyConfig for 5.1.0.