DL_POLY_4

DL_POLY is a general purpose classical molecular dynamics (MD) simulation software developed at Daresbury Laboratory by I.T. Todorov, W. Smith, A.M. Elena and others.

Currently, only one version of the DL_POLY software, DL_POLY_4 (LGPL v3 released), is developed and has support provisioned to the UK's academia only. The former DL_POLY_2 version (authored by W. Smith, T.R. Forester and I.T. Todorov) is transformed into DL_POLY_Classic and available as open source under the BSD.

DL_POLY_4 general design provides scalable performance from a single processor workstation to a high performance parallel computer.  It is supplied in source form under licence and can be compiled as a serial application code, using only a Fortran90 compiler, or as a parallel application code, provided an MPI2 instrumentation is available on the parallel machine.  DL_POLY_4 offers fully parallel I/O as well as a netCDF alternative (HDF5 library dependence) to the default ASCII trajectory file.

Usage

Required modules

1. intel/20.0.3 (4.09) OR intel/2021.3.0 (4.10)
2. mvapich2/2.3.4 OR mpich/3.3.2