[Columbus] mcscf.x MO integral read error

[Scott Brozell]

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(6)) then
        call bummer(' sifd1: 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(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.