DL_POLY_CLASSIC

Author

W. Smith, T.R. Forester and I.T. Todorov.

Origin

STFC Daresbury Laboratory

Version

DL_POLY Classic 1.4

Official Web Site

http://www.cse.scitech.ac.uk/ccg/software/DL_POLY_CLASSIC/index.shtml

Brief Program Description

DL_POLY Classic is a general purpose molecular dynamics simulation package developed at Daresbury Laboratory by W. Smith, T.R. Forester and I.T. Todorov. It is based on the package DL_POLY_2, which was originally developed by the Computational Chemistry Group, (CCG) at STFC Daresbury Laboratory under the auspices of the Engineering and Physical Sciences Research Council (EPSRC) for (CCP5), the EPSRC's Collaborative Computational Project for the Computer Simulation of Condensed Phases.

DL_POLY Classic can be executed as a serial or a parallel application. The code achieves parallelisation using the Replicated Data strategy which is suitable for homogeneous, distributed-memory, parallel computers. The code is useful for simulations of up to 30,000 atoms with good parallel performance on up to 100 processors, though in some circumstances it can exceed or fail to reach these limits.

DL_POLY Classic is distinct from the packages DL_POLY_3 or DL_POLY_4, which are available from Daresbury Laboratory under DIFFERENT licence terms. Permissions granted under the DL_POLY Classic Licence DO NOT extend to DL_POLY_3 or DL_POLY_4.

This project is currently frozen and will not be taking on new developers for the foreseeable future.

Areas of Application

More details regarding the functionality of the DL_POLY Classic can be found in the User Manual, which are available in pdf format in the directory $CHEM/doc/dlpoly- classic-1.4 or can be downloaded from the website http://www.cse.scitech.ac.uk/ccg/software/DL_POLY_CLASSIC/index.shtml

Implementation and Access

DL_POLY Classic version 1.4 is available on Magellan and runs in serial and in parallel on up to 64 processors.

To run a DL_POLY job, one of the following commands should be used:

$CHEM/rundlpolyc14

The program requires three or four types of input file with set names:

1. CONTROL is for providing instructions for the type of run, etc.
2. CONFIG is for the specification of the starting coordinates for the run.
3. FIELD is for the provision of the force field for the run.
4. TABLE is for the specification of potentials (optional).

An additional file, REVOLD, may be required for restart calculations. These files need to be present in the current directory. During the run a number of output files will be deposited in the current directory. All file names need to be in upper case.

Machines

Magellan

Documentation

There is an Unix-style man page containing information on the local implementation of DL_POLY Classic 1.4 accessible by typing: man rundlpolyc14. A full description of DL_POLY Classic is available from the DL_POLY Classic web site where the User Manual is available to download in PDF.

Test cases for the code can be found in the directory $CHEM/doc/dlpoly-classic-1.4 .

Literature References

References are listed in the User Manual.

Specialist Support

Program Restrictions and Comments

N/A