PC GAMESS/Firefly-related discussion club

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Pasquale
morvillo@portici.enea.it

On Mon Dec 1 '08 12:46pm, Yongle Li wrote
-----------------------------------------
>Hi,

>I am using PC-GAMESS for TDDFT calculation these days, but receiving this error information:

> (RE)GENERATING XC FUNCTIONAL SECOND DERIVATIVES FOR TDDFT CALCULATIONS...

> ????????????TIMING STATISTICS ON NODE 0:
> CPU ? TIME: ?STEP = ???.39 ,  TOTAL = ????.3 SECONDS ( ??.2 MIN)
> WALL CLOCK TIME: ?STEP = ???.40 ,  TOTAL = ????.4 SECONDS ( ??.2 MIN)
> CPU UTILIZATION: ?STEP = ??98.54%,  TOTAL = ???9.77%
>***** ERROR: MEMORY REQUEST EXCEEDS MAXIMUM.
> ?2118900 WORDS REQUIRED ???000000 AVAILABLE.

>It seems the memory is not enough. But in input file, I have used the key-word
>of memory:

>Hi,

>I am using PC-GAMESS for TDDFT calculation these days, but receiving this error information:

> (RE)GENERATING XC FUNCTIONAL SECOND DERIVATIVES FOR TDDFT CALCULATIONS...

> ????????????TIMING STATISTICS ON NODE 0:
> CPU ? TIME: ?STEP = ???.39 ,  TOTAL = ????.3 SECONDS ( ??.2 MIN)
> WALL CLOCK TIME: ?STEP = ???.40 ,  TOTAL = ????.4 SECONDS ( ??.2 MIN)
> CPU UTILIZATION: ?STEP = ??98.54%,  TOTAL = ???9.77%
>***** ERROR: MEMORY REQUEST EXCEEDS MAXIMUM.
> ?2118900 WORDS REQUIRED ???000000 AVAILABLE.

>It seems the memory is not enough. But in input file, I have used the key-word
>of memory:

>! TDDFT of ferrocene.
> $CONTRL
> ?RUNTYP=ENERGY
> ?SCFTYP=RHF
> ?DFTTYP=PBE0
> ?CITYP=TDDFT
> ?COORD=CART
> $END
> $TDDFT MULT=1 NSTATE=7 ISTATE=2 $END
> $SYSTEM TIMLIM=3000 MEMORY=2000000 $END
> $BASIS GBASIS=n31 NGAUSS=6 NDFUNC=1 $END
> $DATA
>Fc_PBE_TZVP_st
>Dnh 5

>C ?????6.0 ?0.0000000000 ?1.2092490000 ?1.6553740000
>C ?????6.0 ?1.1500640000 ?0.3736790000 ?1.6553740000
>C ?????6.0 ?0.7107790000 ?0.9783030000 ?1.6553740000
>C ?????6.0 ?0.7107790000 ?0.9783030000 ?1.6553740000
>C ?????6.0 ?1.1500640000 ?0.3736790000 ?1.6553740000
>H ?????1.0 ?0.0000000000 ?2.2886340000 ?1.6301060000
>H ?????1.0 ?2.1766200000 ?0.7072270000 ?1.6301060000
>H ?????1.0 ?1.3452250000 ?1.8515440000 ?1.6301060000
>H ?????1.0 ?1.3452250000 ?1.8515440000 ?1.6301060000
>H ?????1.0 ?2.1766200000 ?0.7072270000 ?1.6301060000
>Fe ????26.0 ?0.0000000000 ?0.0000000000 ?0.0000000000
>C ?????6.0 ?0.0000000000 ?1.2092490000 ?1.6553740000
>C ?????6.0 ?1.1500640000 ?0.3736790000 ?1.6553740000
>C ?????6.0 ?1.1500640000 ?0.3736790000 ?1.6553740000
>H ?????1.0 ?0.0000000000 ?2.2886340000 ?1.6301060000
>C ?????6.0 ?0.7107790000 ?0.9783030000 ?1.6553740000
>H ?????1.0 ?2.1766200000 ?0.7072270000 ?1.6301060000
>C ?????6.0 ?0.7107790000 ?0.9783030000 ?1.6553740000
>H ?????1.0 ?2.1766200000 ?0.7072270000 ?1.6301060000
>H ?????1.0 ?1.3452250000 ?1.8515440000 ?1.6301060000
>H ?????1.0 ?1.3452250000 ?1.8515440000 ?1.6301060000
> $END

>So, is there any option for memory control in TDDFT calculation?