Subject: c8698 utility

From: Irena Efremenko <chrirena~at~techunix.technion.ac.il>
Date: Tue, 08 Jul 2003 18:15:47 +0300

Dear CCLers,

I want to use g94 checkpoint file for g98 calculations. Running c8698 
utility I get the following message:

  Fixing /Label/
  Fixing /B/, old MaxShl= 2500.
  ILSW is already fixed
  Fixing /Mol/, old MaxAtm= 1000.
  Fixing /LP2/, old MaxAtm= 1000.
  Fixing /SymInf/.
  Fixing /Info/.
  Fixing IOEDrv.

chkchk utility can read it saying:

  Title:  ....
  Route:  .....
  Atomic coordinates present.
  MO coefficients present.
  Internal force constants may be present.

But g98 cannot use it:

  (Enter /usr/local/g98/l101.exe)
  ---------------------------------------------------
  Title
  ---------------------------------------------------
  Redundant internal coordinates taken from checkpoint file:
  myfile.chk
  Charge =  0 Multiplicity = 1
  Operation on file out of range.
FileIO: IOper= 2 IFilNo(1)= 20665 Len=        1632 IPos=           0 Q= 
       5390846208

  dumping /fiocom/, unit = 1 NFiles =    14 SizExt =    524288 WInBlk = 
      1024                   defal = T LstWrd =      709632 FType=2 
FMxFil=10000

Does somebody here know what does it means and how to overcome it?

Thanks,
-- 
Dr. Irena Efremenko
Wolfson Department of Chemical Engineering
Technion - Israel Institute of Technology
Haifa 32000, Israel
Phone: 972-4-8293561
Fax: 972-4-8295672