AMBER Archive (2004)

Subject: Re: AMBER: -p4pg problem

From: spookie (rooksin_at_yahoo.co.uk)
Date: Sun Jun 27 2004 - 00:19:33 CDT

Yeah David..you are right..there was a small
compilation problem which led to this weirdness...i
recompiled it with no modifications and it worked with
the default code for ignoring -p4 flags..but then, my
sander fails to run in parallel still...i see no
reason why this should happen. moreover, if it throws
any errors, i atleast could have a chance to
think....but that is not happenin..even after i
recompiled the whole of my amber8, it fails to run on
all the nodes i specify in my
$MPICH_HOME/share/machines.LINUX file, but the node i
am firing the job from !! I'm running out of clues to
solve this myself !!

expecting further support !!
regards,

--- "David A. Case" <case_at_scripps.edu> wrote: > On
Sat, Jun 26, 2004, spookie wrote:
> >
> > mdfil: Error Unknown Flag: -p4pg
>
> This is weird, since mdfil.f already has a test for
> this:
>
> else if (arg(1:3) == '-p4') then
> iarg = iarg+1
>
> It's not clear to me why this is failing, but I also
> don't know if the
> "iarg = iarg +1" is correct (depends on what mpirun
> is actually adding to
> your argument list....).
>
> > added the following lines to mdfil.f in
> > $AMBERHOME/src/sander
> >
> > else if (arg == '-p4pg')
> > continue
>
> I don't see how this could hurt anything.
>
> ...good luck...dac
>
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