c CCLRC
Section 1.4
· The coulombic conversion factor (
o
) is:
o
=
1
E
o
q
2
o
4
o o
= 138935.4835 ,
such that:
U
M KS
= E
o
o
U
Internal
,
where U represents the configuration energy.
· The Boltzmann factor (k
B
) is 0.831451115 E
o
K
-1
, such that:
T = E
kin
/k
B
represents the conversion from kinetic energy (in internal units) to temperature (in Kelvin).
Note: In the DL POLY 3 OUTPUT file, the print out of pressure is in units of kilo atmospheres at
all times. The unit of energy is either DL POLY 3 units specified above, or in other units specified
by the user at run time. The default is DL POLY units.
1.3.9
Error Messages
All errors detected by DL POLY 3 during run time initiate a call to the subroutine error, which
prints an error message in the standard output file and terminates the program. All terminations of
the program are global (i.e. every node of the parallel computer will be informed of the termination
condition and stop executing).
In addition to terminal error messages, DL POLY 3 will sometimes print warning messages. These
indicate that the code has detected something that is unusual or inconsistent. The detection is
non-fatal, but the user should make sure that the warning does represent a harmless condition.
1.4
The DL POLY 3 Directory Structure
The entire DL POLY 3 package is stored in a Unix directory structure. The topmost directory
is named dl poly 3.nn, where nn is a generation number. Beneath this directory are several sub-
directories named: source, utility, data, bench, execute, build, public, and java.
Briefly, the content of each sub-directory is as follows:
sub-directory
contents
source
primary subroutines for the DL POLY 3 package
utility
subroutines, programs and example data for all utilities
data
example input and output files for DL POLY 3
bench
large test cases suitable for benchmarking
execute
the DL POLY 3 run-time directory
build
makefiles to assemble and compile DL POLY 3 programs
public
directory of routines donated by DL POLY 3 users
java
directory of Java and FORTRAN routines for the Java GUI.
A more detailed description of each sub-directory follows.
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