$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.                              
         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)                                            

generated on 7/7/2017