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$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!
MWORDS = the maximum replicated memory which your job can
use, on every core. This is given in units of
1,000,000 words (as opposed to 1024*1024 words),
where a word is defined as 64 bits. (default=1)
In case finer control over the replicated memory is needed,
this value can be given in units of words, with the old
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 processor core for a run
using p cores is therefore MEMDDI/p + MWORDS.
The parallel runs that currently require MEMDDI are:
SCFTYP=RHF MPLEVL=2 energy or gradient
SCFTYP=UHF MPLEVL=2 energy or gradient
SCFTYP=ROHF MPLEVL=2 OSPT=ZAPT energy or gradient
SCFTYP=MCSCF MPLEVL=2 energy
SCFTYP=MCSCF using the FULLNR or JACOBI convergers
SCFTYP=MCSCF analytic hessian
SCFTYP=any CITYP=ALDET, ORMAS, GUGA
SCFTYP=any energy localization
SCFTYP=RHF CCTYP=CCSD or CCSD(T)
All other parallel runs should enter MEMDDI=0, for they use
only replicated memory.
Some serial runs execute the parallel code (on just 1 CPU),
for there is only a parallel code. These serial runs must
give MEMDDI as a result:
SCFTYP=ROHF MPLEVL=2 OSPT=ZAPT gradient/property run
SCFTYP=MCSCF analytic hessian
Two kinds of runs (RI-MP2 and parallel CCSD(T)) use an
additional type of memory, for which there is no input
keyword. Please read EXETYP=CHECK output carefully to
learn the total memory/node requirements for these two!
TIMLIM = time limit, in minutes. Set to about 95 percent
of the time limit given to the batch job (if you
use a queueing system) so that GAMESS can stop
itself gently. (default=525600.0 minutes)
PARALL = a flag to cause the program to execute the
parallel algorithm, in cases where different
serial and parallel codes exist, if you happen to
be running on only one core.
The default is .FALSE. if you are running on one
core. The main purpose of this keyword is to
allow you to do EXETYP=CHECK runs on only one
core, when your intent is perform the actual
calculation in parallel.
PARALL is ignored for runs on more than one core,
when of course parallel algorithms are executed.
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.)
BALTYP = Parallel load balance scheme:
= SLB uses static load balancing.
= DLB uses dynamic load balancing (default).
Dynamic load balancing attempts to spread out
possibly unequal work assignments based on the
rate at which different nodes complete tasks.
For historical reasons, it is permissible
to spell SLB as LOOP, and DLB as NXTVAL.
MXSEQ2 = 300 (default)
MXSEQ3 = 150 (default)
Matrix/vector problem size in loops requiring
either O(N**2) or O(N**3) work, respectively.
Problems below these sizes are run purely serial,
to avoid poor communication/computation ratios.
NODEXT = array specifying node extensions in GDDI for each
file. Non-zero values force no extension.
E.g., NODEXT(40)=1 forces file 40 (file numbers
are unit numbers used in GAMESS, see "rungms" or
PROG.DOC) to have the name of $JOB.F40 on all
nodes, rather than $JOB.F40, $JOB.F40.001,
$JOB.F40.002 etc. This is convenient for FMO
restart jobs, so that the file name need not be
changed for each node, when copying the restart
file. Note that on machines when several CPUs use
the same directory (e.g., SMP) NODEXT should be
zero. (default: all zeros)
IOSMP = Parallelise I/O on SMP machines with multiple hard
disks. Two parameters are specified, whose
meaning should be clear from the example.
iosmp(1)=2,6
2 refers to the number of HDDs per SMP box.
6 is the location of the character in the file
names that switches HDDs, i.e. if HDDs are mounted
as /work1 and /work2, then 6 refers to the
position of the number 1 in /work1. The file
system should permit disks attached with directory
names differing by one symbol.
(default: 0,0, disable the feature)
MODIO = Global I/O options (bitwise additive)
(default: 0)
1 - forbid flushing files
2 - do not close dictionary file in GDDI
(only record indices are reset)
4 - do not print timings on each rank at run end.
8 - forbid grid data saving in DFT
(prevent F22 from being opened)
16 - reduce I/O
32 - do not open file F15 (in SOSCF) on slaves
and do not close on all.
64 - use in-memory F15 (in SOSCF). This also
parallelizes one more step in SOSCF.
128 - always run EVVRSP sequentially. This is useful
on mixed CPU type clusters.
256 - reduce timing output.
512 - use XYZ file to store coordinates.
MEM10 = words used to store dictionary file F10 in memory.
Selecting this option will skip any I/O for F10.
Default: 0 (disk-based F10)
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generated on 7/7/2017