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Re: Memory for CASSCF(8,8)

Pavel Strashnov
paulvstrashnov@mail.ru


Hi,
as far as I understand mwords sets maximum amount of memory per core. So, if you can use up to 1Gb per CPU (per core) you should set mwords no more than to 128. What were requirements of (14,14) active space?

On Tue Nov 16 '10 7:36pm, Solntsev Pasha wrote
----------------------------------------------
>Hi, step-by-step I converged MCSCF (cityp=aldet, 14 act. orb. and 14 electr) job. Now i want increase active space and try 16 act orb + 16 electrons. I ran check run i got
>     --------------------------------------------------
>          AMES LABORATORY DETERMINANTAL FULL CI
>     PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG
>     --------------------------------------------------

> THE NUMBER OF DETERMINANTS HAVING SPACE SYMMETRY A  
> IN POINT GROUP C2   WITH SZ=  0.0 IS       82820900
> THE DETERMINANT FULL CI REQUIRES  1822685203 WORDS
>***** ERROR: MEMORY REQUEST EXCEEDS MAXIMUM.
>  1822696229 WORDS REQUIRED    100000000 AVAILABLE.

>Ok, i need setup 1823 MWORDS or 13909 Mb or ~15Gb. It is ok for me, because i am going to use 24 CPU and up to 24 Gb memory (1Gb per 1 CPU). I setup mwords to 1900 and got strange behaviour of Firefly:

> INPUT CARD> $moorth syms=1 symden=1 symvec=1 tolsym=1d-7  $end                            
> INPUT CARD> $DATA                                                                          
> INPUT CARD>CASSCF(8,8)//6-31G(d,p)                                                        
> INPUT CARD>CN 2                                                                            
> INPUT CARD>                                                                                
> INPUT CARD> FE         26.0   3.1912450451   0.1056298436   0.9513611948                  
> INPUT CARD> O           8.0  -1.3179479238   0.4916326598  -2.8684806777                  
> INPUT CARD> O           8.0  -1.8973990342  -1.6239535203  -2.2678149588                  
> CHECK SHOWS $CONTRL   GROUP SYNTAX IS OK
> CHECK SHOWS $SYSTEM   GROUP SYNTAX IS OK
> CHECK SHOWS $MPI      GROUP INPUT IS NOT PRESENT

>                         TIMING STATISTICS ON NODE 0:
> CPU        TIME:   STEP =      0.29 ,  TOTAL =        3.4 SECONDS (    0.1 MIN)
> WALL CLOCK TIME:   STEP =      0.29 ,  TOTAL =        0.3 SECONDS (    0.0 MIN)
> CPU UTILIZATION:   STEP =     99.15%,  TOTAL =     100.00%

> EXECUTION OF FIREFLY TERMINATED ABNORMALLY AT 10:32:21 LT  16-NOV-2010
>
>
>
>My input file is:

> $CONTRL SCFTYP=MCSCF RUNTYP=energy MAXIT=200 MULT=1 coord=unique exetyp=check
> nzvar=162
> fstint=.t.
> gencon=.t.
> inttyp=hondo
> icut=10
> itol=30
> d5=.t.
> wide=.t.
> $end
> $zmat auto=.t. dlc=.t.   $end
> $MCSCF cistep=aldet  maxit=200 micit=200  $end
> $det group=c2  ncore=124 nact=16 nels=16 itermx=200 nstate=1 $end
> $SYSTEM TIMLIM=9999999999 mwords=1900 kdiag=0 nojac=100 $END
> $trans mptran=2 dirtrf=.t. aoints=dist altpar=.t. mode=112 cuttrf=1d-13 $end
> $gugem pack2=.t.    $end
> $local symloc=.t. $end
> $BASIS GBASIS=n31 ngauss=6 ndfunc=1 npfunc=1 $END
> $SCF DIRSCF=.TRUE.  $end
> $p2p p2p=.t. dlb=.t. $end
> $smp call64=.t.   $end
> $guess  guess=moread norb=640  $end
> $moorth syms=1 symden=1 symvec=1 tolsym=1d-7  $end  
> $DATA

>Any ideas?
>
>
>


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