Subject: Summary: compilation problem of NBO

From: mao xiang <[email-masked]>
Date: Wed, 20 Oct 1999 09:24:03 +0900

Hi:
    I have sent an email about compilation problem of NBO, I got the
great help from Dr. Eric Glendening and Dr. Fred P. Arnold. Here is the
solution for my problem.

>From Fred:
--------------------
There should be a file with it called 'activate.f', or some such, which
is
used to cut out the specific version of NBO you need (standalone,
Gaussian
Modules, Mopac Modules, etc).  It should be in the same directory you
got
the program from.

Most commercial packages, (Gaussian, Jaguar, Spartan) have NBO built it,
but they cost real money.  

                                                -fred
-------------------------------------------------------------

>From Dr. Eric:

------------------------
Don't copy nbo.src to nbo.f and compile.  nbo.src contains source
code for the standalone version of NBO and for interfaces to programs
like GAMESS and Gaussian.  These lines of nbo.src have been commented
out.  The preprocessor program (Enable.f) that should have come with
the NBO source code must be used to activate a version of NBO before
compilation.

Compile Enable.f.  Run Enable to activate one of the NBO versions,
presumably the standalone, GENNBO.  Compile the resulting gennbo.f
file.
----------------------------------------------

The following is another question about NBO, and the answer from Eric
is:

> I got the error:
> -----------------------------------------------
> ld: WARNING 85: definition of shmdt_ in GENNBO.o preempts that
> definition in /usr/lib/libftn.so.
> ld: WARNING 47: This module contains branch instruction(s) that might
> degrade performance on an older version (rev. 2.2) R4000 processor.
> ----------------------------------------------------------

I suspect that this is only a warning that one of the NBO routines
(SHMDT) has the name as that in the fortran library.  Do you get an
executable?  If so, it's probably fine.  If not, you might go through
nbo.src and rename all occurences of SHMDT to, say, SHMIDT, then 
recompile.

> And when I generate the AMPNBO.FOR, I compiled it with f77 -o ampnbo
> ampnbo.for, I got the error of "Cannot open file SIZES". So would you
> please give me more suggestion about my problem. Thank you.

AMPNBO is not a standalone code.  It must be interfaced to the AMPAC
program.  SIZES is the AMPAC file that defines version program
parameters.

------------------------------

Thank Dr. Eric and Dr. Fred again.

Regards,
Mao Xiang

  ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~|  Mao Xiang                                                      |
|  Lab of Molecular Regulation for Microbial Secondary Metabolism |
|  Shanghai institute of Plant Physiology, Academia Sinica        |
|  300 Fenglin Road, Shanghai, China, 200032                      |
|  Tel: +86-21-64042090-4791                                      |
|  Fax: +86-21-64042385                                           |
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