Re: [AMBER-Developers] near-final testing

From: Mengjuei Hsieh <mengjueh.uci.edu>
Date: Tue, 13 Apr 2010 12:41:07 -0700

Hi,

It turns out the pgi version I was working on is too old (version 8) so
the solution of changing pb_force.o's optimization flag apparently doesn't
work. I just got access to teragrid's pgi 9, 10 (32,64). I indeed see an
MG error that spills out NaNs in sander_pbsa_lpb/mdout.min_bc5_solv2. (
version 10, 64bit. Luckily it did finish the first pbsa computation,
although failed at the second time.)
        # Maximum number of minimization cycles reached.
        # MG FAILED: ncyc, itn, norm, onorm 10 10
        # NaN 9.9000000000000007E+099
(testing on PGI 9 is still ongoing)

Jun, can you take a quick look at the multigrid solver to see if we can
have a quick fix before tomorrow?

Best, 
-- 
Mengjuei Hsieh, Luo Research Group, Molecular Biology & Biochemistry,
University of California Irvine.
On Mon, Apr 12, 2010 at 05:33:22PM -0700, MengJuei Hsieh wrote:
> Dear Scott,
> I do have access to pgf90 (8.0-4 32-bit target on x86 Linux -tp k8-32), does
> that count? Anyway, I'll look into it tonight.
> 
> > From: Scott Brozell <sbrozell.rci.rutgers.edu>
> > Date: Mon, 12 Apr 2010 18:16:46 -0400
> > Hi,
> > Note that the patches from this thread:
> > > Date: Wed, 7 Apr 2010 15:58:39 -0700
> > > From: Mengjuei Hsieh <mengjueh.uci.edu>
> > did not fix this pgi 9 issue in serial:
> > possible FAILURE:  check mdout.min_bc5_solv2.dif
> > /tmp/pbstmp.3024735/amber11/test/sander_pbsa_lpb
> > 68c68
> > <       1       6.0437E+2     2.4119E+2     8.2853E+2     C2          1
> > ---
> > >       1             NaN     2.4119E+2     0.     C2          1
> > 70c70
> > <  VDWAALS =       -0.5062  EEL     =      -48.9226  EPB        =
> > -90.3631
> > ---
> > >  VDWAALS =       -0.5062  EEL     =      -48.9226  EPB        =           NaN
> > Mengjuei, do you have access to a pgi compiler ?
> > thanks,
> > Scott
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Received on Tue Apr 13 2010 - 13:00:03 PDT
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