From owner-chemistry@ccl.net Mon Jun 18 01:02:01 2007
From: "Donald Mkhonto mkhonto**wisc.edu" <owner-chemistry!^!server.ccl.net>
To: CCL
Subject: CCL: DLPOLY error messages - HELP
Message-Id: <-34508-070617235406-19660-gMbwaR/kkwxAvQSw39PSgw!^!server.ccl.net>
X-Original-From: "Donald  Mkhonto" <mkhonto ~ wisc.edu>
Date: Sun, 17 Jun 2007 23:54:01 -0400


Sent to CCL by: "Donald  Mkhonto" [mkhonto{=}wisc.edu]
I am experiencing errors when running DLPOLY for oxide surface with organic molecules and/ water. First the oxide+water calculation do not run but give me this error message immediately when I submit the job: "At line 998 of file setup_program.f (Unit 10
"CONFIG") Traceback: not available, compile with -ftrace=frame or -ftrace=full Fortran runtime error: End of file"

I am using CVFF or DREDING force fields for the organic molecules. I can run oxide alone, organic alone and seperately organic+water. However, when 
I try to run oxide + water, or calcite + organic molecule, the 
water or organic molecule flies apart. Any one with and idea of how I tackle this? A tip on setting up a calculation at least for oxide + water.

Thanking you in advance.

Donald
mkhonto=-=wisc.edu