[Debichem-devel] ACESIII-3.0.7 Availability

[Ajith perera]

Michael: For beta.F and handle_gradient simply change the line 779 and 125
to  if (if_scf)  and if (do_summary_print) respectively.

I am looking at the run time error.

Ajith

On Wed, Jul 18, 2012 at 12:13 PM, Michael Banck <mbanck at debian.org> wrote:

> Hi Ajith,
>
> On Wed, Jul 18, 2012 at 10:37:48AM -0400, Ajith perera wrote:
> > I have the geop.tar.gz in the following location
> > https://dl.dropbox.com/u/60183859/geopt.tar.gz. Please unzip/untar it in
> > ACESIII directory.
>
> Thanks for that!
>
> I now encountered another two errors:
>
> beta.F:779.15:
>
>            if (if_scf .eq. .true.) then
>                1
> Error: Logicals at (1) must be compared with .eqv. instead of .eq.
>
> and a similar one in handle_gradient.f around line 125.  I am attaching
> my current path and our GNUmakefile.chssi for reference as well.
>
> Also, I now got a better backtrace for the runtime issue:
>
> (gdb) bt
> #0  dlamc3_ (a=1, b=-0) at dlamc3.f:52
> #1  0x0837072e in dlamc1_ (beta=0, t=0, rnd=.FALSE., ieee1=.FALSE.) at
> dlamc1.f:186
> #2  0x08368c4f in dlamc2_ (beta=1146246233, t=0, rnd=3218793352, eps=0,
> emin=0, rmin=0, emax=0, rmax=0) at dlamc2.f:124
> #3  0x08360566 in dlamch_ (cmach=..., _cmach=12) at dlamch.f:90
> #4  0x0835ec3c in dsyev_ (jobz=..., uplo=..., narg=3, a=..., ldaarg=3,
> w=..., work=..., lworkarg=9, info=0, _jobz=1,
>     _uplo=1) at dsyev.F:177
> #5  0x082d0a09 in eig_ (a=..., b=..., junk=3, n=3, sort=0) at eig.F:79
> #6  0x082e3599 in symmetry_ (scratch=..., qtmp=..., newq=...,
> nosilent=.TRUE.) at symmetry.F:120
> #7  0x082d7129 in geopt_ (z=..., memreq=12180600) at geopt.F:516
> #8  0x082d2df7 in aces2_joda_main_ () at aces2_joda_main.F:107
> #9  0x08067efd in scf_init_ () at scf_init.F:43
> #10 0x08062c67 in aces3 () at beta.F:160
> #11 0x0805e1a4 in main (argc=1, argv=0xbfdb3928 './xaces3\000') at
> beta.F:1055
> #12 0x40d2de16 in ?? ()
> #13 0x0805e1c5 in _start ()
>
> As far as I can tell, DLAMCH are trying to figure out some machine
> constants (see comment in dup/dsyev.F) and running in some tight loops.
> Possibly it is some issue with the blas/lapack interface.
>
>
> Best regards,
>
> Michael
>
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