[Debichem-devel] ACESIII-3.0.7 Availability
perera at qtp.ufl.edu
Wed Jul 18 16:52:37 UTC 2012
Hi Michael: Where is blas and lapack coming from? Are they 32 bit integer
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:
> if (if_scf .eq. .true.) then
> 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
> #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
> #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,
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