[Dock-fans] Running interactive mode tutorials

[Francesco Pietra]

I fear I am misunderstanding both tutorials and manual about commands in
interactive mode.

Using Dock6.1, I was unable to run interactively "Generating the Grid" tutorial
with command (grid.in nonexistent):

grid -i grid.in -o grid.out -s

By providing a hand generated grid.in with correct paths, the computation
completed successfully in 13 min.
________

Similarly, I was unable to run Docking tutorial with command (nonexistent
dock.in file):

mpirun -np 4 dock6.mpi -i dock.in

Error: DOCK must be run with the -o outfile option under MPI

Then, I tried:

mpirun -np 4 dock6.mpi -i dock.in -o dock.out

Initialing MPI Routines (for each cpu)
and  getting immediately four output files:

dock.out : Could not open vdw.defn.

Same problem with dock.out.# (# = 1, 2, 3)

Because the tutorial suggests to first generate the in file interactively in
view of heavy computations (my task), I am asking for help about my puzzle.

Thanks

francesco pietra


       
____________________________________________________________________________________
Yahoo! oneSearch: Finally, mobile search 
that gives answers, not web links. 
http://mobile.yahoo.com/mobileweb/onesearch?refer=1ONXIC