The `execute' Sub-directory

In the supplied version of DL_POLY, this sub-directory is intended to
be the `working' directory from which jobs are submitted for execution
and the data files manipulated. For these purposes the sub-directory
contains a few macros for copying and storing data files from and to
the data sub-directory and for submitting programs for execution.
These are described below.

Executing the Program

To run DL_POLY, it is necessary first to ensure that the program is
compiled (from the source sub-directory) and that the files CONTROL,
CONFIG and FIELD are present in the execute subdirectory (Some of the
macros described below will help with this).  All output data files
will be returned to the execute sub-directory.

It is of course perfectly possible to use DL_POLY in other ways and
not be restricted to this way of working.

The copy macro

Whan a job has finished and it needs to be restarted, typing

copy

in the execute sub-directory will result in some of the output files
being renamed ready for a subsequent run of the program. Useful if you
can't remember which files to manipulate.

The select macro

If you type, in the execute sub-directory, the command

select n a

where n is a number and a is either LF or VV (for leapfrog or velocity
Verlet), the macro will copy the datafiles /TESTn/a/CONFIG
/TESTn/a/CONTROL and /TESTn/a/FIELD from the data sub-directory into the
execute sub-directory as the files CONFIG, CONTROL and FIELD
respectively. This is useful for trying out the test cases stored in
the data sub-directory.

The store Macro

If you type, in the execute sub-directory, the command

store n a

where n is an alphameric string and a is LF or VV, the macro will
store the REVCON, OUTPUT, STATIS and REVIVE files in the data
sub-directory as the corresponding files /TESTn/a/* etc.

The supa Macro

The supa macro submits several test jobs at the same time. If you
type 

supa n1 n2

where n1 and n2 are integers, it will submit batch jobs for
test cases TESTn1 to TESTn2 for both the LF and VV versions. This
cannot be used for the hyperdynamics and biased potential
dynamics tests. Required data are copied from the data/TESTn
directories and the results stored in directories execute/TESTn
etc. Note you may need to amend the run script "gopoly" for your
own particular batch machine.

The cleanup Macro

After a job has finished, you can clean up the execute sub-directory
by typing

cleanup

in the sub-directory. This will erase all unessential files prior to
the next run of the program. Do not use this macro before you have
stored all your useful data!
