[Columbus] mcscf.x MO integral read error

[Christopher Malbon]

Greeting Felix and Hans,

To answer Felix's question: the precompiled binaries execute without error.

To Hans: I have included the install.log.standard and linux64.ifc.byterecl
files in this email. The files appended *.cori-2016-07-26 are the broken
files. The files appended *.edison-2016-07-26 are the working files. I've
also included output of iwfmt.x for both working and broken builds on the
same aoints file.

Best,
Chris


Christopher L Malbon
Yarkony Group
Department of Chemistry
The Johns Hopkins University
cmalbon1 at jhu.edu

On Sun, Jul 24, 2016 at 8:44 PM, Hans Lischka <hans.lischka at univie.ac.at>
wrote:

> Hi Christopher,
>
> Obviously, some subtle changes had a large effect. Could you please send
> us the linux64.ifc.byterecl file and the install.standard.log file. If
> available, it would be good to see the corresponding previous, working
> files.
>
> Best regards, Hans
>
>
> On 7/19/2016 10:16 PM, Christopher Malbon wrote:
>
> All,
>
> 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(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.
>
> Thanks
>
>
> Christopher L Malbon
> Yarkony Group
> Department of Chemistry
> The Johns Hopkins University
> cmalbon1 at jhu.edu
>
>
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