The DL_POLY Classic README File

DL_POLY Classic is a general purpose (parallel and serial) molecular dynamics simulation package derived from the package known as DL_POLY_2 (Version 20) which was originally written by W. Smith and T.R. Forester at Daresbury Laboratory to support the CCP5 project `Computer Simulation of Condensed Phases’. The terms under which this package is made available are given in the DL_POLY Classic Licence supplied with the source code.

The availability of this package carries no obligation on the part of the authors, CCP5, the suppliers or laboratory of origin. In particular, no support or advice is offered. Users of the package are referred to the User Manual supplied.

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.

quick install

cd source
ln -s ../build/MakePAR Makefile
make dlpoly

if you see the following issue

mpif90 -c -O3 metafreeze_module.f
metafreeze_module.f:297:49:

  297 |         if ( commsize > 1 ) call gdsum(eng_loc,1,buff1)
      |                                                 1
......
 3075 |       call gdsum(zeta_global(1),ntet,buff1(1:ntet))
      |                                     2            
Error: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar)

change the make command to

make dlpoly FFLAGS="-c -O3 -fallow-argument-mismatch"