[Columbus] Fwd: mcscf.x MO integral read error

[Felix Plasser]

Hi, yes you'll need the 10 bit labels if you go above 256 basis 
functions. I think I saw this error before but I don't remember what it 
was about. Does it happen with the precompiled binaries, as well?

I can also cross-check it with the current development version.

-Felix

On 07/20/2016 09:38 PM, Christopher Malbon wrote:
> From $COLUMBUS/docs/fulldocs/sifs.txt:
> info(6) contains information on the format of the packed integral 
> labels read from the header in the integral file.
> 0 = 8 bits/label. 1 = 10 bits/label
> ifmt is the format of the packed integral labels in the buffer.
>
> Systems with basis functions >256 require >8 bits to encode a basis 
> function label.
> It's essential a consistency check to ensure you are assigning 
> integrals the appropriate basis function labels. This is at least my 
> understanding.
>
> Best
>
> Christopher L Malbon
> Yarkony Group
> Department of Chemistry
> The Johns Hopkins University
> cmalbon1 at jhu.edu <mailto:cmalbon1 at jhu.edu>
>
> ---------- Forwarded message ----------
> From: *Christopher Malbon* <clmalbon at gmail.com 
> <mailto:clmalbon at gmail.com>>
> Date: Wed, Jul 20, 2016 at 3:28 PM
> Subject: Re: [Columbus] mcscf.x MO integral read error
> To: Scott Brozell <srb at osc.edu <mailto:srb at osc.edu>>, Christopher 
> Malbon <clmalbon at gmail.com <mailto:clmalbon at gmail.com>>, 
> columbus at osc.edu <mailto:columbus at osc.edu>
>
>
> From $COLUMBUS/docs/fulldocs/sifs.txt:
> info(6) contains information on the format of the packed integral 
> labels read from the header in the integral file.
> 0 = 8 bits/label. 1 = 10 bits/label
> ifmt is the format of the packed integral labels in the buffer.
>
> Systems with basis functions >256 require >8 bits to encode a basis 
> function label.
> It's essential a consistency check to ensure you are assigning 
> integrals the appropriate basis function labels. This is at least my 
> understanding.
>
> Best
>
>
> Christopher L Malbon
> Yarkony Group
> Department of Chemistry
> The Johns Hopkins University
> cmalbon1 at jhu.edu <mailto:cmalbon1 at jhu.edu>
>
> On Wed, Jul 20, 2016 at 2:24 PM, Scott Brozell <srb at osc.edu 
> <mailto:srb at osc.edu>> wrote:
>
>     Hi,
>
>     The error message is new code in file colib8 subroutine sifd1 of
>     columbus version 7 that is not in older columbus versions:
>
>           call ulab16( buffer(1), unpack, 4 )
>           num    = unpack(1)
>           lab1   = unpack(2)
>           last   = mod(unpack(4),         4)
>           ifmt   = mod(unpack(4)/2**2,    8)
>           itypeb = mod(unpack(3),      1024)
>           itypea = mod(unpack(3)/2**10,   8)
>           ibvtyp = mod(unpack(3)/2**13,   8)
>     c
>     c     ifmt is now double checked
>     c
>            if (ifmt.ne.info <http://ifmt.ne.info>(6)) then
>             call bummer(' sifd1: ifmt.ne.info
>     <http://ifmt.ne.info>(6)',0,2)
>            endif
>
>     The comment does not indicate why this check is useful.  Perhaps the
>     author of the new code can describe its purpose.
>
>     scott
>
>     On Tue, Jul 19, 2016 at 05:16:47PM -0400, Christopher Malbon wrote:
>     > mcscf.x routine fails with the following error message:
>     > end of hernew
>     >  IGNORING BNDCHK
>     > *** End of DALTON calculation ***
>     > end of mcdrt
>     > end of mcuft
>     >  bummer (fatal): sifd1: ifmt.ne.info <http://ifmt.ne.info>(6)0
>     > bummer
>     >
>     > This bummer error is called during the read of the integral
>     records after
>     > ulab16 unpacks the buffer.
>     >
>     > I am using the Col7.0_2015_01_15 release, building from source.
>     > I am using the cray intel fortran wrappers on the NERSC cori
>     machine.
>     > I had to change the cpp flags omitting the -C option. (In gcc
>     4.8.x, cpp -C
>     > includes the header file stdc-predef.h which prints the GNU
>     license at the
>     > top of each preprocessed file commented C-style, which fortran
>     compilers do
>     > not handle.) Other than this change, no other changes were made
>     - with the
>     > exception of 'ftn' and 'cc' for 'ifort' and 'icc', respectively.
>     >
>     > I am installing using machine.cfg/linux64.ifc.byterecl.
>
>
>
>
>
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-- 
Felix Plasser
Institute for Theoretical Chemistry
University of Vienna
Währingerstr. 17/404
1090 Wien
felix.plasser at univie.ac.at
http://homepage.univie.ac.at/felix.plasser/
Tel.: +43-1-4277-52757

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