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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
| Version | module name |
|---|---|
| 4.09 | dl_poly/4.09 |
| 4.10 | dl_poly/4.10 |
Required modules
- intel/20.0.3 (4.09) OR intel/2021.3.0 (4.10)
- mvapich2/2.3.4 OR mpich/3.3.2