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Unfortunately there is no massage written on the screen as expected. I was
confused. But it is true - I did make claen and even removed the exe folder
before the recompilatoins with the modifications.
I hope this information will help you to fix the problem.
With regards,
Jiten
----- Original Message -----
From: "Ross Walker" <ross.rosswalker.co.uk>
To: <amber.scripps.edu>
Sent: Monday, July 12, 2004 3:38 AM
Subject: RE: AMBER: Problem amber8 compilation in Opteron(Linux) with
PGI-workstation compiler
> Dear Jiten,
>
> > I would like to AMBER program developers that can I still use
> > AMBER modules
> > such as sander etc without any problem even if the test run was not
> > successful.
>
> What is the exact error in the tests? Are you getting "Program Error" for
> every test like in your previous email or are you getting the error Mark
> quoted for just dmp?
>
> Is the dmp test the only one that fails? Try commenting it out of the
> makefile and then running the tests again. This way you can build up a
list
> of failed tests. If all the other tests pass then you are probably safe to
> use Sander (although with caution) as long as you avoid using polarisable
> dipoles. If you plan on using polarisable dipoles (FF02EP) then you are
> likely to have problems. If several tests fail then please let me know
which
> ones and what the error message is in each case and I can try to
investigate
> it further.
>
> It might be worth testing the values of the various variables in
> extra_pts.f. Try adding the following lines around line 223 (those marked
> with ** are the original lines DO NOT modify these):
>
> write(6,'(''max11 = '',i8, '' max12 = '',i8)') max11,max12
> write(6,'(''max13 = '',i8, '' max14 = '',i8)') max13,max14
> ** maxa = max(max11,max12,max13,max14)
> write(6,'(''maxa = '',i8, '' ier = '',i8)') maxa, ier
> ** allocate( s3(maxa), stat=ier )
> write(6,'(''ier = '',i8)') ier
> ** REQUIRE( ier == 0 )
>
> Modify the code here and then recompile and run the dmp test. Here is what
I
> get on a 32bit P4. You 'SHOULD' get the same. Try it with and without the
> -big congfigure option. Unfortunately I don't have access to an Opteron
> system at the moment to test this myself.
>
> >cd $AMBERHOME/test/dmp/
> >./Run.dmp
>
> >less mdout.dmp
>
> Polarizable options:
> indmeth = 1, maxiter = 20, irstdip = 0, scaldip =
> 0
> diptau = 11.00000, dipmass = 0.33000
> max11 = 13 max12 = 36
> max13 = 60 max14 = 36
> maxa = 60 ier = 0
> ier = 0
>
> --------------------------------------------------------------------------
--
> ----
> 3. ATOMIC COORDINATES AND VELOCITIES
>
> All the best
> Ross
>
> /\
> \/
> |\oss Walker
>
> | Department of Molecular Biology TPC15 |
> | The Scripps Research Institute |
> | Tel:- +1 858 784 8889 |
> | EMail:- ross.rosswalker.co.uk |
> | http://www.rosswalker.co.uk/ | PGP Key available on request |
>
>
>
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