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Date: Mon, 7 Jun 2004 14:04:07 +0200
To: chemistry=at=ccl.net
Subject: G03 frequency calculation error
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From: Daniel Svozil <svozil=at=uochb.cas.cz>
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Hi all,

when I try to calculate MP2/aug-cc-pvdz frequencies of thymine (15
atoms, 9 heavy atoms, 6 hydrogens, 281 basis functions) at 32-bit
machine the job finishes soon after the beginnig of the frequency calculation 
with this error message:

 Error termination in NtrErr:
 NtrErr Called from FileIO.

and a few lines above is the following message:

 End of Minotr Frequency-dependent properties file   721 does not exist.
 MDV=   104857600.
 Form MO integral derivatives with frozen-active canonical formalism.
 Discarding MO integrals.
 Reordered first order wavefunction length = 133955712
 Warning!  MaxDisk=  1572864000 but minimum for overlay 11=  1693729261..
 WUsed=    115192717  WInt=       1512480  WEnd= 1093267456
 Dk804=    503348736. Dk1111=           0. Dk1112= 1577024064.
 MaxDsk=  1572864000  LAFull=   133955712  DskLim= 1572864000.
 NUsed= -620931003. 2511644491. 1757983297. 1602696451. 1332289343. 1152017937.
 In DefCFB: NBatch=  1, ICI= 33, ICA=248, LFMax=    23
 Large arrays: LIAPS= 0, LIARS=   496744248 words.
 Illegal file or unit passed to FileIO.
 FileIO: IOper=1 IFilNo(1)=0 Len=899300 IPos=0  Q=1347875000
				     
I am using rwf directive to use more large scratch files:
 %rwf=s1/a,2000MB,s1/b,2000MB,s1/c,2000MB,s1/d,2000MB,s1/e,2000MB,s1/f,2000MB,s1/g,-
				     
I played with MaxDisk directive, but without success. I am sure it has
something to do with the disk limits, I managed to run the same job on
64-bit machine (which is unfortunately not available to me anymore)
without any problems.
 
Did somebody encounter this problem on 32-bit architecture as well? Is
it possible to run such a frequency calculation without crashing and how
to do that?

Thanks in advance
  Dan


-- 
Daniel Svozil, PhD
Institute of Organic Chemistry and Biochemistry
and Center for Complex Molecular Systems and Biomolecules
http://www.molecular.cz/
Czech Republic

phone: +420-220 410 313