CCL: Maxdisk problem



Dear CCLers,

On running a MP2 opt+ freq job, part of which I have included below, I have encountered a problem that is initially baffling to me. I am using G03W.

The job optimizes the molecule and passes on to the second internal frequency job and fails claiming that the Maxdisk is not enough. I have limited maxdisk in the default route file to 40000 MB, the disk size is 73 GB, so I could increase the default value.

In the final table where the error is described it says that the transformation will not fit into the maxdisk space. The table I assume is using Words so it is calculating that the maxdisk being used is 947912704*8.3 GB (7.8Gb)

 

Am I reading this table correctly and if so does anybody have any ideas of what is going wrong.

 

Thanks in advance

 

Ian

 

 

  %rwf=a.rwf,2gb,b.rwf,2gb,c.rwf,2gb,d.rwf,2gb,e.rwf,2gb,f.rwf,2gb,g.rwf,2gb,h.rwf

 ,2gb

 %nosave

 %chk=difenilmercuriomp2sdd.chk

 %nproc=1

 Will use up to    1 processors via shared memory.

 Default route:  MaxDisk=40000MB

 ----------------------------------------------------------------------

 #p mp2 opt=(Maxcycle=200,tight) freq geom=connectivity gen pseudo=read

  6d 10f

 ----------------------------------------------------------------------

#

#

#

Cut material

#

#

#

#

#

 (Enter c:\program files\G03W\l804.exe)

 Frozen-core window:  NFC=  12 NFV=   0.

 Closed-shell transformation, MDV=    98304000 ITran=4 ISComp=1.

 Semi-Direct transformation.

 ModeAB=           4 MOrb=            51 LenV=      97485361

 LASXX=    135508836 LTotXX=   135508836 LenRXX=   273932832

 LTotAB=   138423996 MaxLAS=    53280516 LenRXY=           0

 NonZer=   409441668 LenScr=   617287680 LnRSAI=    53280516

 LnScr1=    80950272 LExtra=    85843266 Total=   1111294566

 MaxDsk=   947912704 SrtSym=           T ITran=            4

 Transformation cannot fit in the specified MaxDisk.

 Error termination via Lnk1e in c:\program files\G03W\l804.exe at Wed Feb 02 15:44:22 2005.

 Job cpu time:  0 days  5 hours 20 minutes 42.0 seconds.

 File lengths (MBytes):  RWF=   6910 Int=      0 D2E=      0 Chk=     10 Scr=      1

 

Ian Hovell - Ph.D.

NUCLEO DE MODELAGEM MOLECULAR-NMM

Centro de Tecnologia Mineral - CETEM

Ministerio da Ciência e da Tecnologia- MCT

Avenida Ipê, No 900 - Cidade Universitaria

Ilha do Fundão Rio de Janeiro RJ Brasil

CEP 21941-590

tel 00 55 (xx) 3865 7344 ou 3865 - 7216

Fax 00 55 (xx) 22602837 ou 2290-4286

e-mail hovell..at..cetem.gov.br