[Dock-fans] flex fails to score

Francesco Pietra chiendarret at yahoo.com
Wed Feb 27 14:18:05 PST 2008


I am trying with DOCK6.1 to circumvent the issue of memory requirement at the
ZN6Orient12match step by reducing grid and box.

Thus, with 16GB RAM available and fully usable, I got rigid_scored.mol2, while
flex_scored.mol2 is zero byte without any error message. max_orientations was
increased to 2000. Anchor_and_grow.out ended with:

Initializing Library File Routines...
Initializing Orienting Routines...
Initializing Conformer Generator Routines...
Initializing Grid Score Routines...
 Reading the energy grid from /home/francesco/dockwork/grid.nrg

1 Molecules Processed
Total elapsed time:	3941 seconds

while anchor_and_grow.out.1 (and all other ones for the other CPUs) end with;

Initializing Library File Routines...
Initializing Orienting Routines...
Initializing Conformer Generator Routines...
Initializing Grid Score Routines...
 Reading the energy grid from
/home/francesco/dockwork/ctx1b_WAT23_dock_box8/grid.nrg
DOCK is currently running on deb64


0 Molecules Processed
Total elapsed time:	0 seconds

During the computation, a max of 45% memory was used.

Why no error message?
Thanks

francesco pietra


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