[Debichem-devel] ACESIII-3.0.7 Availability

[Michael Banck]

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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SIP_DIR=../sip
INCLUDE_DIRS=-I../include  -I$(SIP_DIR) -I../aces2/include
LIB_DIRS=-L../lib
#FFLAGS=-D__fortran -D__fortran77 -DMPIF2C -DNO_MPI_IO -O2 -Mcache_align -Mnodefaultunit
FFLAGS=-DMPIF2C -DMPI2 -DC_SUFFIX -DCB_SUFFIX -D__fortran -D__fortran77 -g -O2 -Wall
CFLAGS=-DMPIF2C -DMPI2 -DC_SUFFIX -DCB_SUFFIX -g -O2 -Wall
CPPFLAGS=-DMPIF2C -DMPI2 -DC_SUFFIX -DCB_SUFFIX -g -O2 -Wall
FC=mpif77
CC=mpicc
CPP=mpicxx
SERIAL_CPP=g++
ARFLAGS=-rv 
LIBS=-lsip -lerd -loed -lsip_shared -lframelib -lmpi -laces2 -lgeopt -lsymcor -laces2 -ldup -lsip -lmpi -lblas -llapack
SIAL_COMPILER_LIBS=-lsial -lsip_shared -laces2 -lgfortran
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