CCL: DLPOLY error messages - HELP
- From: "Donald Mkhonto" <mkhonto ~ wisc.edu>
- Subject: CCL: DLPOLY error messages - HELP
- 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