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CASSCF and memory. Once again.

Solntsev Pasha
solntsev@univ.kiev.ua


Dear Alex.

You already explained on this forum the problem with memory that rises from a big active space. I just want to clarify some things.

I have a small molecule but a big active space - CASSCF(13,16).
Some information from the output file is shown below:
###################  Part From Output file ######################
TOTAL NUMBER OF SHELLS              =   95
TOTAL NUMBER OF BASIS FUNCTIONS     =  370
NUMBER OF ELECTRONS                 =  119
CHARGE OF MOLECULE                  =   -1
STATE MULTIPLICITY                  =    2
NUMBER OF OCCUPIED ORBITALS (ALPHA) =   60
NUMBER OF OCCUPIED ORBITALS (BETA ) =   59
TOTAL NUMBER OF ATOMS               =    6
THE NUCLEAR REPULSION ENERGY IS     1097.1162359429
TOTAL NUMBER OF CONTAMINANTS DROPPED=   61

TOTAL NUMBER OF INTEGRALS =      10572
NUMBER OF INTEGRALS/GROUP =      10572
NUMBER OF INTEGRAL GROUPS =          1
MAXIMUM RECORD SIZES ARE35395360 FOR UNIT 1135395360 FOR UNIT 12
                        35395360 FOR UNIT 15   10572 FOR UNIT 16

        -----------------------------------------
         DAVIDSON METHOD CI-MATRIX DIAGONALIZATION
                  WRITTEN BY STEVE ELBERT
         -----------------------------------------
NUMBER OF STATES REQUESTED =    20
MAX. NUMB. OF EXPAN. VEC   =    41
MAX. NUMB. IMPROVED STATES =    20
MAX. NUMB. OF ITERATIONS   =   100
CONVERGENCE CRITERION      =    1.0E-05

CHOOSING OUT OF MEMORY STORAGE OF HAMILTONIAN,
AND OUT OF MEMORY STORAGE OF TRIAL VECTORS.
TO HOLD VECTORS IN MEMORY WOULD REQUIRE        -1 WORDS,
SO FILES 12 AND 15 WILL BE USED TO STORE VECTORS.

NUMBER OF WORDS AVAILABLE =  119989074
NUMBER OF WORDS USED      = 1486611185
ENERGY MATRIX BUFFER SIZE =        900
***** ERROR: MEMORY REQUEST EXCEEDS MAXIMUM.
 1486622111 WORDS REQUIRED    120000000 AVAILABLE.

##################### end of the output file ####################

Wave function contains 35395360 CSF.

I understand that FF prints amount of memory per one core and amount i need really huge. But is it possible to decrease that number by increasing of the number of cores? Or may be we can play with parameters to overcome this problem. May be i can solve the problem with beta version of FF8. I will be appreciate for any help and suggestions.

########### INPUT FILE ##################
$SYSTEM MWORDS=120
        fastf=.t.
        nojac=100  $END
$CONTRL wide=.t.
        inttyp=hondo
        icut=11
        itol=30
        d5=.t.
        exetyp=run
        maxit=200
        SCFTYP=mcscf
        ICHARG=-1  
        MULT=2
        ecp=read  $END
$trans mptran=2
       dirtrf=.t.
       aoints=dist
       altpar=.t.
       mode=112  $end
$smp call64=.t. $end
$p2p p2p=.t. dlb=.t. $end
! CASSCF(13,16) setup
$drt  group=c1 nmcc=39 ndoc=6 nalp=1 nval=9 fors=.t.   $end  
$mcscf cistep=guga soscf=.t. fors=.t. maxit=150 ntrack=15   $end
$GUGEM pack2=.t. dirci=.t. fastci=.t.   $end
$gugdia nstate=20 itermx=100   $end
$gugdm iroot=1  $end
$gugdm2 wstate(1)=1,1,1,1,1,1,1,1,1,1,-0  $end
! end CASSCF
$guess guess=moread norb=370 $end
$SCF DIRSCF=.TRUE. FDIFF=.f. $END
$DATA



Pavel.



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