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Re^3: Firefly 8.1.0,8.0.1 both are not working....

Thomas Pijper
thomaspijper@hotmail.com


Dear Siddheshwar,

"COORD=CART" forces a check run, regardless of the value of EXETYP. Change to "COORD=UNIQUE" and your job will run normally.

As Pavel already pointed out, this information can also be found in other posts on this forum as well as in the manual. I even recall that you asked this earlier... :-)

http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C35e9ea902bHW-8652-1227+00.htm


Kind regards,
Thom




On Thu Jun 12 '14 10:12am, Siddheshwar Chopra wrote
---------------------------------------------------
>Dear Pavel,
>Thanks for your response. But I have put "!" before $CONTRL EXETYP=CHECK $END. That means the program should not checkrun. Even if I remove "!" sign, the o/p remains the same. I do checkrun to sort out any memory issues or odd electron information.

>Regards,

>On Wed Jun 11 '14 7:35pm, Pavlo Solntsev wrote
>----------------------------------------------
>>Check you output file once again. It works. Why do think  it doesn't? You are doing checkrun because you are using coord=cart. Again, read manual and this forum.

>>Pavel.
>>
>>
>>
>>On Wed Jun 11 '14 6:11pm, Siddheshwar Chopra wrote
>>--------------------------------------------------
>>>Dear Sir,
>>>I am facing this unusual issue of non-working of FIREFLY.. Please find attached the o/p file.I have changed the atoms.

>>> $SYSTEM MEMORY=34459319 aoints=dist TIMLIM=5295600 KDIAG=-1 $END
>>> $CONTRL INTTYP=HONDO ICUT=11 ITOL=30 RUNTYP=OPTIMIZE SCFTYP=RHF $END
>>> $CONTRL DFTTYP=B3LYP COORD=CART $END
>>> $CONTRL MAXIT=10000 MOLPLT=.t. PLTORB=.t. GENCON=.t. $END
>>> !$CONTRL EXETYP=CHECK $END
>>> $BASIS GBASIS=N31 NGAUSS=6 $END
>>> $STATPT opttol=10E-7 NSTEP=200 Method=GDIIS HSSEND=.t. $END
>>> $SMP CALL64=.t. HTTFIX=.f. $END
>>> $p2p p2p=.t. mxbuf=2048 dlb=.t. $END
>>> $SCF dirscf=.t. fdiff= .f. diis=.t. $END  
>>> $DFT LMAX=41 NRAD=99 $end
>>> $SCF NCONV=7 $END
>>> $DATA
>>>XX
>>>C1
>>>H     1.0     1.96403     4.07630    -0.93275
>>>H     1.0    -1.98824    -4.26499    -0.65900
>>>H     1.0     0.49911    -5.14209    -0.70260
>>>H     1.0    -0.50001     4.77764    -1.24545
>>>H     1.0     0.51583     4.77592    -1.24554
>>>H     1.0    -0.51633    -5.14021    -0.70310
>>> $END

>>>Even with commented checkrun, the o/p file is finishing in seconds.. like it does in checkrun..
>>>Please help Alex,

>>>Kind Regards,


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