Ceilidh ... Re^2: Memory for CASSCF(8,8)

Firefly and PC GAMESS-related discussion club

Re^2: Memory for CASSCF(8,8)

I am using 24 CPU. I gave mwords=100 (or mwords=50, same effect) and 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.

It means, i have 100 mwords in my input file and i need at least 1823 mwords. Therefore, i am a little bit confused. If i use mwords=1823, then see my first post. But thanks for you help.

Pavel.

On Tue Nov 16 '10 10:55pm, Pavel Strashnov wrote
------------------------------------------------
>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?
>>
>>
>>

Wed Nov 17 '10 1:38am

This message read 1155 times