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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 |