For each function a header line states the atom type represented by the function. Then z, (z)
and n(z) are given in tabular form. Output is given from Z = [-L/2, L/2] where L is the length of
the MD cell in the Z direction and (z) is the mean number density. n(z) is the running integral
from -L/2 to z of (xy cell area)(s)ds. Note that a readable version of these data is provided by
the ZDNDAT file (below).
file. The file is written every ndump time steps in case of a system crash during execution and at
the termination of the job. A successful run of DL POLY 3 will always produce a REVCON file,
but a failed job may not produce the file if an insufficient number of timesteps have elapsed. ndump
is controlled by the directive dump in file CONTROL (see above) and listed as parameter ndump
in the setup module file (see Section
supplied in the execute directory of DL POLY 3 .
lated statistical data. It is updated whenever the file REVCON is updated (see previous section).
REVIVE should be renamed REVOLD to continue a simulation from one job to the next. This is
done by the copy macro supplied in the execute directory of DL POLY 3 . In addition, to continue
a simulation from a previous job the restart keyword must be included in the CONTROL file.
as follows: