[Dock-fans] Running interactive mode tutorials

[Francis E Reyes]

Does vdw.defn exist? Does it exist on all nodes?


FR
---------------------------------------------
Francis Reyes M.Sc.
215 UCB
University of Colorado at Boulder

gpg --keyserver pgp.mit.edu --recv-keys 67BA8D5D

8AE2 F2F4 90F7 9640 28BC  686F 78FD 6669 67BA 8D5D



On Oct 7, 2007, at 11:22 AM, Francesco Pietra wrote:

> 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
>
>
>
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