Quick Word / INSTALL & RUN

For the experienced and quick minded this is a very brief resume of how to INSTALL & RUN DL_POLY_5 (which is no excuse for skipping the Introduction, Chapter Introduction!). For the rest of us it sketches out how to start running DL_POLY_5 jobs and where one should look to obtain more detailed information if need be.

If you have followed the procedure for obtaining and downloading the DL_POLY_5 package (see Obtaining~the~Source~Code, Section~:ref:source-code-sec), have successfully unpacked it and are ready to compile the source code, then jump to the INSTALL Notes in the INSTALL file, both in the main distribution directory as well as in Appendix E.

If you have compiled successfully then a freshly date-stamped file, named DLPOLY.Z should appear in the listing of the execute subdirectory (the ‘ls -haltr’ command issued on a Linux/Unix-like shell within execute will place the executable in the last row of the list). If unsuccessful then you should read the Section: Compiling and Running

To run the code you first need to place the necessary input files within execute. TEST cases containing suitable input files, as well as examples of output files, can be obtained by running CMake or building DL_POLY_5 with the CMake option BUILD_TESTING=ON. For example

folder="build-mpi-testing"
rm -rf $folder && mkdir $folder && pushd $folder
cmake ../ -DCMAKE_BUILD_TYPE=Debug -DBUILD_TESTING=ON

Examine the contents of data/README.txt and bench/README.txt for more information. To run the serial version you simply issue the command DLPOLY.Z within the execute subdirectory. If you have compiled a parallel version and are running it on a parallel machine, then naturally you will need to familiarise yourself with the local procedures of how to run jobs on that machine. In general though, running a parallel job will usually require that you issue a necessary run command (e.g. mpirun -n 8 DLPOLY.Z) or submit a job script from within execute.

If you need to know more then search the manual and examine sections of interests. You may also wish to visit DL_POLY project web-page http://www.ccp5.ac.uk/DL_POLY/ and examine the useful links within (FAQ, User Forum, etc.).

If you are looking to gain more in depth experience, then regular training workshops are available. To find about upcoming workshops, subscribe to our mail list by following instructions in Section Other Information.

If you need one-to-one training, wish to collaborate scientifically and/or would like to become a contributor/developer then get in touch with me, Dr. I.T. Todorov, by emailing to ilian.todorov@stfc.ac.uk.

Best of luck!