[Columbus] mcscf.x MO integral read error

Christopher Malbon clmalbon at gmail.com
Tue Jul 19 17:16:47 EDT 2016


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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