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. It is also available as a CUDA+OpenMP port, developed in collaboration with the Irish Centre for High-End Computing (ICHEC (link opens in a new window)), to harness the power offered by NVIDIAÂ® (link opens in a new window) GPUs.
Official web site: https://www.scd.stfc.ac.uk/Pages/DL_POLY.aspx
You can load the module with the command:
module load autoload dl_poly/4.08
export myargs="set my arguments"
Help and Documentation:
You can find documentation on the module, with the command
module help dl_poly