Hello

I have a Pentium II running Linux Red Hat 5.1,
and I am new with both Linux and ADF, so
if you have any suggestion, please tell me
what to do and HOW to do it...
I think I had some problems compiling the ADF package.
here is the full story:
The compilation went on without any error messages,
but when I try to run one of examples provided in the
package (the water geometry optimization, to be specific)
I get suspicious warning messages in the create
jobs, and the optimization job fails.
Here is the logfile:

<Feb03-99> <16:24:39> ADF 2.3.0 RunTime: Feb03-99 16:24:39
<Feb03-99> <16:24:39> Hydrogen (IV)
<Feb03-99> <16:24:39> RunType : CREATE
<Feb03-99> <16:24:40> Net Charge: 0 (Nuclei minus Electrons)
<Feb03-99> <16:24:40> Symmetry : ATOM
<Feb03-99> <16:24:41> >>>> CORORT
<Feb03-99> <16:24:41> >>>> FITINT
<Feb03-99> <16:24:41> WARNING: dSTEBZ (1) inaccurate
<Feb03-99> <16:24:41> WARNING: dSTEBZ (2) inaccurate
<Feb03-99> <16:24:41> >>>> ORTHON
<Feb03-99> <16:24:41> WARNING: dSTEBZ (1) inaccurate
<Feb03-99> <16:24:41> WARNING: dSTEBZ (2) inaccurate
<Feb03-99> <16:24:41> >>>> CRTP12
<Feb03-99> <16:24:41> >>>> GENPT
<Feb03-99> <16:24:41> Acc.Num.Int.= 10.000
<Feb03-99> <16:24:41> Block Length= 35
<Feb03-99> <16:24:41> >>>> PTCOR
<Feb03-99> <16:24:41> >>>> PTBAS
<Feb03-99> <16:24:41> >>>> CYCLE
<Feb03-99> <16:24:42> 1
<Feb03-99> <16:24:42> WARNING: dSTEBZ (1) inaccurate
<Feb03-99> <16:24:42> WARNING: dSTEBZ (2) inaccurate
<Feb03-99> <16:24:42> WARNING: CANNOT NORMALIZE THE FIT
<Feb03-99> <16:24:42> *** WARNING: LOSS OF CHARGE ***
<Feb03-99> <16:24:42> 2 ErrMat 0.00000000 MaxEl 0.00000000
<Feb03-99> <16:24:42> WARNING: dSTEBZ (1) inaccurate
<Feb03-99> <16:24:42> WARNING: dSTEBZ (2) inaccurate
<Feb03-99> <16:24:42> *** WARNING: LOSS OF CHARGE ***
<Feb03-99> <16:24:42> SCF converged
<Feb03-99> <16:24:42> 3 ErrMat 0.00000000 MaxEl 0.00000000
<Feb03-99> <16:24:42> WARNING: dSTEBZ (1) inaccurate
<Feb03-99> <16:24:42> WARNING: dSTEBZ (2) inaccurate
<Feb03-99> <16:24:49> ADF 2.3.0 RunTime: Feb03-99 16:24:49
<Feb03-99> <16:24:49> Oxygen (IV, 1s frozen)
<Feb03-99> <16:24:49> RunType : CREATE
<Feb03-99> <16:24:50> kfcrfl: Attempt to create existing file TAPE10
<Feb03-99> <16:24:50> archec: can't find REPLBL
<Feb03-99> <16:24:50> END
<Feb03-99> <16:24:53> ADF 2.3.0 RunTime: Feb03-99 16:24:53
<Feb03-99> <16:24:53> WATER Geometry Optimization with Internal
Coordinates
<Feb03-99> <16:24:53> RunType : GEOMETRY OPTIMIZATION
<Feb03-99> <16:24:54> kfcrfl: Attempt to create existing file TAPE10
<Feb03-99> <16:24:54> archec: can't find REPLBL
<Feb03-99> <16:24:54> END
<Feb03-99> <16:24:57> ADF 2.3.0 RunTime: Feb03-99 16:24:57
<Feb03-99> <16:24:57> WATER optimization with (partial) specification
of Hess
<Feb03-99> <16:24:57> RunType : GEOMETRY OPTIMIZATION
<Feb03-99> <16:24:57> kfcrfl: Attempt to create existing file TAPE21
<Feb03-99> <16:24:57> archec: can't find REPLBL
<Feb03-99> <16:24:57> END
<Feb03-99> <16:25:02> ADF 2.3.0 RunTime: Feb03-99 16:25:02
<Feb03-99> <16:25:02> WATER Geometry Optimization in Cartesians
<Feb03-99> <16:25:02> RunType : GEOMETRY OPTIMIZATION
<Feb03-99> <16:25:02> kfcrfl: Attempt to create existing file TAPE21
<Feb03-99> <16:25:02> archec: can't find REPLBL
<Feb03-99> <16:25:02> END

I think it is some compilation option or flag for g77
that I should have used and didn't... but I don't know!
Can you please help me?
Many thanks.
Luis
Received on 1999-02-03 16:54:04