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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?<br>
<br>
I can also cross-check it with the current development version.<br>
<br>
-Felix<br>
<br>
<div class="moz-cite-prefix">On 07/20/2016 09:38 PM, Christopher
Malbon wrote:<br>
</div>
<blockquote
cite="mid:CAGaYXODPpa4jJnR7mXHLcfJzQ+pyX3J2NR=0OW6eO5KTaNeWyg@mail.gmail.com"
type="cite">
<div dir="ltr">
<div>From $COLUMBUS/docs/fulldocs/sifs.txt:<br>
info(6) contains information on the format of the packed
integral labels read from the header in the integral file. <br>
0 = 8 bits/label. 1 = 10 bits/label<br>
</div>
<div>ifmt is the format of the packed integral labels in the
buffer.<br>
</div>
<div><br>
</div>
<div>Systems with basis functions >256 require >8 bits to
encode a basis function label.<br>
</div>
<div>It's essential a consistency check to ensure you are
assigning integrals the appropriate basis function labels.
This is at least my understanding.<br>
<br>
</div>
Best
<div>
<div class="gmail_signature" data-smartmail="gmail_signature">
<div dir="ltr">
<div>
<div><br>
Christopher L Malbon<br>
Yarkony Group<br>
</div>
Department of Chemistry<br>
</div>
The Johns Hopkins University<br>
<a moz-do-not-send="true" href="mailto:cmalbon1@jhu.edu"
target="_blank">cmalbon1@jhu.edu</a><br>
</div>
</div>
</div>
<br>
<div class="gmail_quote">---------- Forwarded message ----------<br>
From: <b class="gmail_sendername">Christopher Malbon</b> <span
dir="ltr"><<a moz-do-not-send="true"
href="mailto:clmalbon@gmail.com">clmalbon@gmail.com</a>></span><br>
Date: Wed, Jul 20, 2016 at 3:28 PM<br>
Subject: Re: [Columbus] mcscf.x MO integral read error<br>
To: Scott Brozell <<a moz-do-not-send="true"
href="mailto:srb@osc.edu">srb@osc.edu</a>>, Christopher
Malbon <<a moz-do-not-send="true"
href="mailto:clmalbon@gmail.com">clmalbon@gmail.com</a>>,
<a moz-do-not-send="true" href="mailto:columbus@osc.edu">columbus@osc.edu</a><br>
<br>
<br>
<div dir="ltr">
<div>From $COLUMBUS/docs/fulldocs/sifs.txt:<br>
info(6) contains information on the format of the packed
integral labels read from the header in the integral file.
<br>
0 = 8 bits/label. 1 = 10 bits/label<br>
</div>
<div>ifmt is the format of the packed integral labels in the
buffer.<br>
</div>
<div><br>
</div>
<div>Systems with basis functions >256 require >8 bits
to encode a basis function label.<br>
</div>
<div>It's essential a consistency check to ensure you are
assigning integrals the appropriate basis function labels.
This is at least my understanding.<br>
<br>
</div>
<div>Best<br>
</div>
</div>
<div class="gmail_extra"><span class=""><br clear="all">
<div>
<div data-smartmail="gmail_signature">
<div dir="ltr">
<div>
<div><br>
Christopher L Malbon<br>
Yarkony Group<br>
</div>
Department of Chemistry<br>
</div>
The Johns Hopkins University<br>
<a moz-do-not-send="true"
href="mailto:cmalbon1@jhu.edu" target="_blank">cmalbon1@jhu.edu</a><br>
</div>
</div>
</div>
<br>
</span>
<div>
<div class="h5">
<div class="gmail_quote">On Wed, Jul 20, 2016 at 2:24
PM, Scott Brozell <span dir="ltr"><<a
moz-do-not-send="true" href="mailto:srb@osc.edu"
target="_blank">srb@osc.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0px 0px
0px 0.8ex;border-left:1px solid
rgb(204,204,204);padding-left:1ex">Hi,<br>
<br>
The error message is new code in file colib8
subroutine sifd1 of<br>
columbus version 7 that is not in older columbus
versions:<br>
<br>
call ulab16( buffer(1), unpack, 4 )<br>
num = unpack(1)<br>
lab1 = unpack(2)<br>
last = mod(unpack(4), 4)<br>
ifmt = mod(unpack(4)/2**2, 8)<br>
itypeb = mod(unpack(3), 1024)<br>
itypea = mod(unpack(3)/2**10, 8)<br>
ibvtyp = mod(unpack(3)/2**13, 8)<br>
c<br>
c ifmt is now double checked<br>
c<br>
if (<a moz-do-not-send="true"
href="http://ifmt.ne.info" rel="noreferrer"
target="_blank">ifmt.ne.info</a>(6)) then<br>
call bummer(' sifd1: <a
moz-do-not-send="true" href="http://ifmt.ne.info"
rel="noreferrer" target="_blank">ifmt.ne.info</a>(6)',0,2)<br>
endif<br>
<br>
The comment does not indicate why this check is
useful. Perhaps the<br>
author of the new code can describe its purpose.<br>
<span><font color="#888888"><br>
scott<br>
</font></span>
<div>
<div><br>
On Tue, Jul 19, 2016 at 05:16:47PM -0400,
Christopher Malbon wrote:<br>
> mcscf.x routine fails with the following
error message:<br>
> end of hernew<br>
> IGNORING BNDCHK<br>
> *** End of DALTON calculation ***<br>
> end of mcdrt<br>
> end of mcuft<br>
> bummer (fatal): sifd1: <a
moz-do-not-send="true"
href="http://ifmt.ne.info" rel="noreferrer"
target="_blank">ifmt.ne.info</a>(6)0<br>
> bummer<br>
><br>
> This bummer error is called during the read
of the integral records after<br>
> ulab16 unpacks the buffer.<br>
><br>
> I am using the Col7.0_2015_01_15 release,
building from source.<br>
> I am using the cray intel fortran wrappers
on the NERSC cori machine.<br>
> I had to change the cpp flags omitting the
-C option. (In gcc 4.8.x, cpp -C<br>
> includes the header file stdc-predef.h
which prints the GNU license at the<br>
> top of each preprocessed file commented
C-style, which fortran compilers do<br>
> not handle.) Other than this change, no
other changes were made - with the<br>
> exception of 'ftn' and 'cc' for 'ifort' and
'icc', respectively.<br>
><br>
> I am installing using
machine.cfg/linux64.ifc.byterecl.<br>
</div>
</div>
</blockquote>
</div>
<br>
</div>
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<br>
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<pre class="moz-signature" cols="72">--
Felix Plasser
Institute for Theoretical Chemistry
University of Vienna
Währingerstr. 17/404
1090 Wien
<a class="moz-txt-link-abbreviated" href="mailto:felix.plasser@univie.ac.at">felix.plasser@univie.ac.at</a>
<a class="moz-txt-link-freetext" href="http://homepage.univie.ac.at/felix.plasser/">http://homepage.univie.ac.at/felix.plasser/</a>
Tel.: +43-1-4277-52757</pre>
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