19991029: identical to 19990824, but NPT ensemble

NOTE

lrwxrwxrwx   1 tritsb43 user          11 Oct 29 18:26 dlpoly -> dlpoly-2.11*
-rwxr-xr-x   1 tritsb43 user     87054168 Nov  6  1998 dlpoly-2.10*
-rwx---   1 tritsb43 user     3798472 Feb  5  1999 dlpoly-2.11*
-rwx---   1 tritsb43 user     3810376 Aug 19 15:11 dlpoly-2.11-mpi_bsend*
-rwx---   1 tritsb43 user     3809912 Oct 25 18:40 dlpoly-2.11-patch-16*

Of the various versions of DL_POLY currently available, only the old dlpoly-2.11 worked, while both the dlpoly-2.11-patch-16 and dlpoly-2.11-mpi_bsend newer ones gave core dumps. WHAT DOES THIS MEAN?

In the 19991028 (49) calculation, YESTERDAY, dlpoly-2.11-patch-16 worked with no problems. ?????

GOAL

Using the NPT ensemble has given good results for the $Zr_{100}Ce^{4+}_{200}Ce^{3+}_{200}O_{900}(V_O^{\cdot \cdot })_{100}$ system, which had reproducibility problems (49): rerun 19990824 (41) and 19990825 (42) ( $Ce^{4+}_{250}Ce^{3+}_{250}O_{875}(V_O^{\cdot \cdot })_{125}$) in the NPT ensemble.

Results