[molpro-user] inconsistent memory problem

[Shireen Falah]

Dear Manhui, 
Thanks a lot for your kind reply.
The input and output files are attached to this email. 
Thanks a gain
Best wishes
Shireen

 



________________________________
From: Manhui Wang <wangm9 at cardiff.ac.uk>
To: Shireen Falah <shiro_he at yahoo.com>
Sent: Wed, October 6, 2010 10:37:52 AM
Subject: Re: [molpro-user] inconsistent memory problem


Shireen Falah wrote:
> Dear Manhui,
> Thanks a lot for your reply.
> The molpro version I am using is mpp  2008.1-5 (patch 5). Are you saying
> that it is a bug that cannot be fixed in molpro 2008?
Not really. Compared with 2008.1, the functionality is essentially the
same as in 2010.1, but many bug fixes and improvements have been added.
If you could provide the full input/output, I would investigate it.
> We do not have 2010.1!
> Best regards
> Shireen
> 
> 
> 
> ------------------------------------------------------------------------
> *From:* Manhui Wang <wangm9 at cardiff.ac.uk>
> *To:* Shireen Falah <shiro_he at yahoo.com>
> *Sent:* Tue, October 5, 2010 7:05:34 PM
> *Subject:* Re: [molpro-user] inconsistent memory problem
> 
> Dear Sherin,
> 
> Which version of Molpro are you using? The current release is 2010.1.
> Does it still fail with 2010.1?
> 
> Best regards,
> Manhui
> 
> Shireen Falah wrote:
>> Dear Molpro people,
>> I am trying to run a calculations CASSCF calculations using molpro but I
>> have a continuously crashing job due to "memory reasons".
>> I always have some error message like:
>> 
>> "/USED MEMORY IN cislow:        39606842  39655096
>>  FREE MEMORY IN cislow:      39603930583960344804
>>  ? Error
>>  ?  Inconsistent memory
>>  ? The problem occurs in check_address/"
>> 
>> I have installed the latest patch (patch 5) but the same error still
>> persist. I am using 2 processors to run the calculations....
>> I have tried many values for the memory starting from 200 to 40000! I
>> also tried to use the default memory but it did not solve it!
>> Would you please help me how to solve this memory problem ?
>> note: my input file is shown below.
>> 
>> Thanks in advance
>> Best regards
>> Sherin Alfalah
>> 
>>
> ---------------------------------------------------------------------------
>> *Input file: *
>> /memory,4000,M
>> file,2,........................../min.wfu
>> basis=VDZ
>> geomtyp=xyz
>> geometry={
>> 32
>> minimum geometry (ground state)
>> /
>> /}
>> {hf;
>> wf,charge=0,spin=0}
>> optg,coord=bmat
>> put, molden, retinal-min-rhf-cas.molden/
>> /gprint,orbitals,civector/
>> /multi
>> START,2140.2;
>> !rotate 33.1 41.1
>> occ,57;
>> closed,45;
>> wf,charge=0,spin=0;
>> state,2;
>> orbital 2140.2
>> natorb, Print,ci;
>> put, molden, rEtinal-min-rhf-cas2.molden
>> ci; noexc
>> state 2
>> save, 6000.2
>> dm, 8000.2
>> /
>> 
>> 
>> 
>> 
>>
>>
>> ------------------------------------------------------------------------
>>
>> _______________________________________________
>> Molpro-user mailing list
>> Molpro-user at molpro.net <mailto:Molpro-user at molpro.net>
>> http://www.molpro.net/mailman/listinfo/molpro-user
> 
> -- 
> -----------
> Manhui  Wang
> School of Chemistry, Cardiff University,
> Main Building, Park Place,
> Cardiff CF10 3AT, UK
> Telephone: +44 (0)29208 76637
> 

-- 
-----------
Manhui  Wang
School of Chemistry, Cardiff University,
Main Building, Park Place,
Cardiff CF10 3AT, UK
Telephone: +44 (0)29208 76637


      
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