Re: [AMBER-Developers] ptraj_comprehensive test

From: Jason Swails <jason.swails.gmail.com>
Date: Fri, 11 Dec 2009 15:13:56 -0500

On Fri, Dec 11, 2009 at 12:08 PM, Ross Walker <ross.rosswalker.co.uk> wrote:
> Hi Jason,
>
>> This is true, however, only for serial builds.  For parallel builds,
>> NETCDF is null and PNETCDF=YES.  Thus, for the test.ptraj.MPI, it
>> should be checking for PNETCDF rather than NETCDF (this was my
>> problem, as I was running test.ptraj.MPI after building a parallel
>> system).
>
> I think what you suggest here is the best. I.e. change $(NETCDF) to
> $(PNETCDF) for ptraj.MPI. Can you make this change in both the amber11 trunk
> and in the AmberTools fork please as ssh is a little tricky for me at the
> moment.

I made the change to the main amber11 trunk. However, I can't find
the ambertools fork. cvs co at3, AmberTools, ambertools, and a couple
other variations, simply resulted in a "not found" statement thrown by
cvs. Furthermore, I'm pretty sure even if I could find that branch, I
wouldn't have commit permissions anyway, since I'm not one of the
"blessed few" referenced by Dave when he told us all about the new
fork ;-). If I'm mistaken, please let me know what I'm missing. If
not, read on below...

Therefore, I'll ask if anyone with those privileges could commit the
new Makefile_at to the release candidate tree. If you use the one in
the main amber11 trunk, I've already included a rule for test.mmpbsa
which will fail since it's not included with the current release
candidate, but it's not executed with "make test", so it will only
fail if someone explicitly runs make -f Makefile_at test.mmpbsa. If
you'd rather just fix NETCDF to PNETCDF, then that occurs on line 20 I
believe (in test.ptraj.MPI).


Thanks!
Jason

---------------------------------------
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032

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Received on Fri Dec 11 2009 - 12:30:02 PST
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