The following example data sets (both input and output) are stored in the subdirectory data. These are provided so that you may check that your version of DL_POLY is working correctly. All the jobs are short and should require no more than a few minutes execution time, even on a single processor computer. The output files are stored in compressed format. The test cases can be run by typing
select n
from the execute directory, where n is the number of the test case. The select macro will copy the appropriate CONTROL, CONFIG, and FIELD files to the execute directory ready for execution. The output files OUTPUT, REVCON and STATIS may be compared with the files supplied in the data directory.
The example output files provided in the data directory were obtained on 4 processors of an IBM SP/2 parallel system (120 MHz P2SC `thin' nodes). The program was compiled with the three point interpolation option.
It should be noted that the potentials and the simulation conditions used in the following test cases are chosen to demonstrate functionality only. They are not necessarily appropriate for serious simulation of the test systems. Note also that the DL_POLY_2 Graphical User Interface [9] provides a convenient means for running and viewing these test cases.
O
at constant pressure