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525. GAUSSIAN 80: IBM VERSION III (CMS)
by Matthew Clark, Joseph S. Thrasher and Lowell D.
Kispert, Department of Chemistry, The University of
Alabama, Tuscaloosa, Alabama 35487; after C. K. Foley
and D. B. Chesnut, P. M. Gross Laboratory, Duke
University, Durham, North Carolina 27706 (IBM VERSION
II); after P. N. van Kampen, F.A.A.M. de Leeuw, G. F.
Smits and C. Altona, Department of Chemistry, State
University of Leiden, The Netherlands (IBM VERSION I);
an expansion of work done by J. A. Pople, J. S.
Binkley, R. A. Whiteside, R. Krishnan, R. Seeger, D. J.
DeFrees, H. B. Schlegel, S. Topiol and L. R. Kahn, QCPE
13, 406 (1981); and including QCPE 503 by M. Ramek,
Institut für Physikalische und Theoretische Chemie,
Technische Universität Graz, A-1080, Graz, Austria
OVERVIEW
This version of Gaussian 80 has been modified to run on
an IBM 3081 series computer under the VM/SP CMS
operating system.There are several important
differences between this and previous IBM versions
designed to run under the MVS operating systems.
First, the VM system does not support or require the
use of overlays. The program has been suitably adapted
to run as a single unit. The asynchronous read-write
facility is not available under VM operating systems
and has been modified to perform "normal" synchronous
file IO. This has not proven to be handicap, since the
3081 disk operations are rapid. A third modification
is that all block data subroutines have been moved into
one file. This is more convenient for a non-overlayed
system and furthermore allows rapid indentification of
errors that previously arose when block data were
duplicated in separate overlays. All known errors have
been corrected. Finally, due to storage problems, the
file of quotations appearing at the end of a
calculation has been discarded.
The recent program QCPE 503 (Atomic Initial Density
Subroutine for Molecular Ab-Initio SCF Calculations)
has been incorporated into the program. This option is
called by specifying NONDEF in the Gaussian system
control card and specifying 4/5=7 among the non-default
parameters. See the separate QCPE 503 manual for
details.
HINTS ON RUNNING UNDER VM/SP CMS
We have found it convenient to run Gaussian 80 under
the batch facility. To facilitate the submission of
batch jobs, we have written a small system of exec
programs. These programs may be modified for a
particular system configuration.
The program GAUSS EXEC prompts the user for an input
filename and types the number of cylinders to format
for the integral files. The number of cylinders
required naturally varies widely with the size of the
molecule. The exec then calls another routine which
modifies a "blank" exec file for submission to the
batch machine with the desired input file and number of
cylinders. The job is then automatically submitted.
At present, the maximum cpu time is set to 99999
seconds; other users may wish to modify this to vary
the number of seconds the program is allowed to run.
Likewise, the time the submitted job starts may be
modified. Both of these changes can be made in the
program GAUSS EXEC.
Those not using the batch facility may modify the file
GAUSS EXEC to run the program in the foreground mode.
SYSTEM REQUIREMENTS
Program Memory.....10 Mb
You may need to get your system operator to give you
10 Mb of virtual storage or to define a batch class
that allows the program 10 Mb of storage.
Additionally, while the program can be compiled using
3M storage, the routine G80BLKDA FORTRAN will require
10 Mb to compile. The compiled version is provided
on the tape for convenience.
Editor....XEDIT
The XEDIT editor is required only to use the prepared
exec files; the calculation does not require it.
Mass Storage........Source 1906 Blocks 3380 Disk
Text 2065 Blocks
We currently store both source and text files on a
30-cylinder minidisk.
FORTRAN Text Libraries......VFORTLIB
CMSLIB
FORTUTIL
FORTRAN Load Libraries......VFLODLIB (This is
necessary only with VSFORTRAN 1.4.1)
NOTE: This system is delivered on its own multifile
tape.
VS FORTRAN (IBM)
Lines of Code: 64,000
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