From chemistry-request@ccl.net Sat Jul  6 20:11:17 1991
Date:         Sat, 06 Jul 91 19:35:19 EST
From: "Mr. Mingzuo Shen" <SHEN%CCQC@uga.cc.uga.edu>
Subject:      requesting help on the COLUMBUS ab initio program system
To: chemistry@ccl.net
Status: R

Hello,

    I have just become aware of the distribution of the COLUMBUS
ab initio quantum chemistry program system, developed by Profs.
I. Shavitt, R.M. Pitzer, R. Shepard and H. Lishka (spelling?)
from three prominent centers of ab initio studies. This
whole program system is available on the internet via anonymous
FTP! (ftp.tcg.anl.gov; which is Prof. R. Shepard's site)

    I have three questions regard this system.

    1. The system directly supports a number of computer
       platforms. One of the platforms supported is Sun
       and I have compiled the whole thing without a single
       error. But when I ran the test case (CH2) I found
       that the sequential write subroutine seqwbf (in colib)
       causes Seqmentation Violation. I found that when the
       buffer length is 512 or 20 this subroutine is OK.
       However, in the program system a buffer of 2048 is
       used. My question: has anybody successfully compiled
       COLUMBUS on the Sun -- would you please tell me about
       this sequential writer error (via e-mail please)?
       The Q&A guy (from computer science) does not know
       about Fortran.

    2. Sun computers are of course a little slow. I have
       access to IBM RS6000 computers, and has anybody
       compiled the COLUMBUS system on one of these --
       are you willing to share more information on porting?

    3. IBM RS6000 computers are also a little slow and at our
       group are always crowded by queued jobs. I am EXTREMELY
       interested in seeing the system running on an IBM 3090
       running VM/CMS or AIX/370 (version 1.x I think).
       I wish anybody who has successfully implemented COLUMBUS
       on the IBM 3090 (CMS or AIX/370) will help me!!!

    I am a beginner at ab initio programs. There are at least
some documentation aimed at programmers that go with the COLUMBUS
system. I expect that if I succeed in compiling the COLUMBUS
system, I will have better luck with compiling our own programs
on the IBM 3090 (AIX/370).

    Thanks in advance.

Sincerely,
Mingzuo Shen