[Columbus] mcscf.x MO integral read error

[Hans Lischka]

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 <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.
>
> Thanks
>
>
> Christopher L Malbon
> Yarkony Group
> Department of Chemistry
> The Johns Hopkins University
> cmalbon1 at jhu.edu <mailto:cmalbon1 at jhu.edu>
>
>
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