[Dock-fans] failure on dock.mpi

[Scott Brozell]

Hi,

On Mon, 9 Jul 2007, Alessandro Nascimento wrote:

> On 7/9/07, Scott Brozell <sbrozell at scripps.edu> wrote:
> > The error above is a generic one from MPI.
> > Did you look for clues in the dock output ?
>
> Yes, I did, but there is no information. The output file is truncated.
> One molecule was docked and the file finished without any
> information....

If one molecule was docked then there probably is not a problem
with the input file.  Is the parallel dock input file the same as
your successful serial run ?

> > What happens with 1, 2, or 3 numbers of processors ?
>
> With 3 and 2 processors the same error occurs at the same moment
> (first molecule being docked). In a single processor (mpirun -np1
> dock.mpi ) the job is running fine (at least until this moment)... 3
> molecules have already being docked


What type of cluster is your machine; how many procs per node ?
What type of file system ?

> > Did the dock6/install/test/mpi quality control regression test pass ?
> > Retry it:
> > cd dock6/install/test/mpi
> > make clean
> > make
>
> I did it again and pasted below the results. I failed, but without any
> mpi messages (to my best knowledge, at least ;) !!!! )


The diffs do not appear to be significant -
at least not for the purpose of validating mpi.
Rerun the test with more procs, ie,
cd install/test/mpi
/home/apps/mpich2/bin/mpirun -np 4 ../../../bin/dock6.mpi -i mpi.dockin -o mpi.dockmpiout

Scott

> > Can you run other MPI programs ?
> >
> > Scott
> >
>
> I run amber over lam-mpi. I'm not experienced with mpich2. Maybe I
> might be doing something wrong!
>
> By this poor report, can you have any idea of what might be happening?
>
> Thanks a lot, one more time!
>
>
>
> make[1]: Entering directory `/home/apps/dock/dock6/install/test/mpi'
> cd ../grid_generation && make test
> make[2]: Entering directory `/home/apps/dock/dock6/install/test/grid_generation'
> # Construct box to enclose spheres
> ../../../bin/showbox < box.in > /dev/null
> ../dockdif box.pdb.save box.pdb
> diffing box.pdb.save with box.pdb
> PASSED
> ==============================================================
> # Compute scoring grids
> ../../../bin/grid -i grid.in -o grid.out
> ../dockdif grid.out.save grid.out
> diffing grid.out.save with grid.out
> PASSED
> ==============================================================
> make[2]: Leaving directory `/home/apps/dock/dock6/install/test/grid_generation'
> make[1]: Leaving directory `/home/apps/dock/dock6/install/test/mpi'
> make[1]: Entering directory `/home/apps/dock/dock6/install/test/mpi'
>
> Processing test mpi
> /home/apps/mpich2/bin/mpirun -np 2 ../../../bin/dock6.mpi -i
> mpi.dockin -o mpi.dockmpiout
> Initializing MPI Routines...
> Initializing MPI Routines...
> ../dockdif -t 8 mpi.dockmpiout.save mpi.dockmpiout
> diffing mpi.dockmpiout.save with mpi.dockmpiout
> possible FAILURE:  check mpi.dockmpiout.dif
> ==============================================================
> diffing mpi_ranked.mol2.save with mpi_ranked.mol2
> possible FAILURE:  check mpi_ranked.mol2.dif
> ==============================================================
> make[1]: Leaving directory `/home/apps/dock/dock6/install/test/mpi'
>
>
> more mpi.dockmpiout.dif :
>
>
> 106c106
> <  Conformations:               3
> ---
> >  Conformations:               4
> 110a111,118
> > Molecule: ZINC01555236
> >  Anchors:             1
> >  Orientations:                50
> >  Conformations:               18
> >     Grid Score:    501606144.
> >            vdw:    501606144.
> >             es:          -10.
> > -----------------------------------
> 114,117c122,125
> <  Conformations:               6
> <     Grid Score:           21.
> <            vdw:           19.
> <             es:            1.
> ---
> >  Conformations:               7
> >     Grid Score:          -12.
> >            vdw:          -12.
> >             es:           -0.
> 123,125c131,133
> <     Grid Score:           19.
> <            vdw:           20.
> <             es:           -1.
> ---
> >     Grid Score:           30.
> >            vdw:           32.
> >             es:           -2.
> 130,133c138,141
> <  Conformations:               48
> <     Grid Score:          -15.
> <            vdw:          -13.
> <             es:           -1.
> ---
> >  Conformations:               44
> >     Grid Score:          -12.
> >            vdw:          -12.
> >             es:           -0.
> 138c146
> <  Conformations:               12
> ---
> >  Conformations:               16
> 146,148c154,156
> <  Conformations:               6
> <     Grid Score:       145519.
> <            vdw:       145519.
> ---
> >  Conformations:               2
> >     Grid Score:       168506.
> >            vdw:       168506.
> 154c162
> <  Conformations:               28
> ---
> >  Conformations:               29
>