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516. MOPAC: Version 3.1 for CRAY X-MP Computers
by James J. P. Stewart, Frank Seiler Research
Laboratory, U.S. Air Force Academy, Colorado Springs,
Colorado 80840
This is an exact translation of MOPAC Version 3.1 for
the VAX computers. The CRAY supercomputers X-MP/24 and
48 run about 60 times faster than the VAX 11-780 for
small jobs (less than about 40 atoms) and about 300
times faster for large jobs (more than about 130
atoms). Thus, for example, the active site in alpha-
Chymotrypsin (66 heavy atoms, 57 hydrogens) required 5
hours and 20 minutes on a VAX with 16 Mb of core, and
58 seconds on an X-MP24.
MOPAC can rapidly be configured for any number of atoms
consistent with available memory. Restarts allow large
jobs to be run over several days, and automatic writing
of restart files allows MOPAC to survive machine
crashes with only minor loss of CPU time.
Command files are provided only for use on CRAY
machines which run COS.
As with MOPAC for the VAX and IBM-PC, a machine-
specific manual is provided.
FORTRAN 77 (CRAY)
Lines of Code: 25,000
NOTE:We will deliver this system in VAX COPY
format as we do several other systems to
facilitate use.
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