Subject: MOPAC7 port to an RS/6000

From: Daniel Ira Sverdlik <[email-masked]>
Date: Mon, 22 Nov 93 15:35:29 -0500

We are porting MOPAC7, from QCPE. to an RS/6000.  When the code is executed on
the provided test data, we get a segmentation fault.  Any help in determining
why we get the segmentation fault would be appreciated.

In doing the port, a number of changes were necessitated:

1.  In subroutine ef.f, flush was replaced by fflush.
    The common block FLUSH was renamed to FLUSHCOMMON.
    It was necessary to add the LOGICAL variable LIMSCF.

    The compilation line for mopac.exe has been accordingly modified by
    adding the -lc library.

2,  In subroutine iter.f, the open statement was changed from 

        OPEN(UNIT=6,FILE=GETNAM('FOR006'),ACCESS='APPEND')
     to OPEN(UNIT=6,FILE=GETNAM('FOR006'),STATUS='UNKNOWN')

3.  In subroutine readmo.f, the calls to fdate and etime were replaced with
    calls to fdate_ and etime_.

4.  The dimensions for ALLZ and ALLC in setupg.f had to be modified to
    (6,6,2).  The common block is now COMMON/STO6G/ALLC(6,6,2),ALLZ(6,6,2).