$SYSTEM group (optional)
This group provides global control information for your computer's operation.
This is system related input, and will not seem particularly chemical to you!
TIMLIM = time limit, in minutes. Set to about 95 percent of the time limit given
to
the batch job so that GAMESS can stop itself gently. (default=600.0)
MWORDS = the maximum replicated memory which your job can use, on every node.
This is given in units of 1,000,000 words (as opposed to 1024*1024
words), where a word is always a 64 bit quantity. Most systems allocate
this memory at run time, but some more primitive systems may have an
upper limit chosen at compile time. (Default=1) In case finer control
over the memory is needed, this value can be given in units of words by
using the keyword
MEMORY
instead of
MWORDS.
MEMDDI = the grand total memory needed for the distributed data interface (DDI)
storage, given in units of 1,000,000 words. See Chapter 5 of this
manual for an extended explanation of running with MEMDDI.
note: the memory required on each node for a run using p processors is
therefore MWORDS + MEMDDI/p.
The parallel runs that currently require MEMDDI are:
SCFTYP=RHF MPLEVL=2 energy or gradient
SCFTYP=ROHF MPLEVL=2 OSPT=ZAPT energy
SCFTYP=MCSCF MPLEVL=2 energy
SCFTYP=MCSCF FULLNR=.TRUE.
SCFTYP=any CITYP=GUGA
All other parallel runs should enter MEMDDI=0.
PARALL = a flag to cause the distributed data parallel MP2 program to execute
the
parallel algorithm even if you are running on only one node. The main
purpose of this is to allow you to do EXETYP=CHECK runs to learn what
the correct value of MEMDDI needs to be.
KDIAG = diagonalization control switch
= 0 use a vectorized diagonalization routine if one is available
on your machine, else use EVVRSP. (default)
= 1 use EVVRSP diagonalization. This may be more accurate
than KDIAG=0.
= 2 use GIVEIS diagonalization (not as fast or reliable as
EVVRSP)
= 3 use JACOBI diagonalization (this is the slowest method)
COREFL = a flag to indicate whether or not GAMESS should produce a "core" file
for
debugging when subroutine ABRT is called to kill a job. This variable
pertains only to UNIX operating systems. (default=.FALSE.)