[molpro-user] inconsistent memory problem

Manhui Wang wangm9 at cardiff.ac.uk
Mon Oct 18 10:22:18 BST 2010 

Dear Shireen.

Could you please try what Andy suggested firstly, and see if there is
still a problem?

Best wishes,
Manhui

Shireen Falah wrote:
> Dear Manhui,
> Thank you for your email. I have fixed the number of active orbitals
> problem but still I get the same error message when I run the job using
> 2 processors (even after changing the memory) but the job went fine and
> finished probably when using one processor.
> I wonder how can I run the same job using 2 processors?
> I would appreciate any help.
> Thanks a lot
> Best regards
> Shireen
> 
> ------------------------------------------------------------------------
> *From:* Manhui Wang <wangm9 at cardiff.ac.uk>
> *To:* Shireen Falah <shiro_he at yahoo.com>
> *Cc:* molpro-user at molpro.net
> *Sent:* Thu, October 14, 2010 3:16:48 PM
> *Subject:* Re: [molpro-user] inconsistent memory problem
> 
> Dear Shireen.
> 
> I have tried the input, but slightly changed the memory item:
> 
> < memory,250,m
> 
>> memory,4000,M
> 
> I have not seen the inconsistent memory problem you mentioned, but it
> failed with
> 
> 1PROGRAM * CI (Multireference internally contracted CI)    Authors:
> H.-J. Werner, P.J. Knowles, 1987
> 
> 
> TOO MANY ACTIVE ORBITALS: 43 THIS VERSION ALLOWS 32
> 
> 
> This error was explained at previous discussion:
> 
> http://www.molpro.net/pipermail/molpro-user/2006-October/001994.html
> 
> 
> Best wishes,
> Manhui
> 
> Andy May wrote:
>> Shireen.
>>
>> I see earlier that you mention you do not have 2010.1, but certainly you
>> are licensed for this version, so I recommend to upgrade your
>> installation regardless.
>>
>> Best wishes,
>>
>> Andy
>>
>> On 12/10/10 21:10, Shireen Falah wrote:
>>> 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 <mailto:wangm9 at cardiff.ac.uk>>
>>> *To:* Shireen Falah <shiro_he at yahoo.com <mailto: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
> <mailto:wangm9 at cardiff.ac.uk> <mailto:wangm9 at cardiff.ac.uk
> <mailto:wangm9 at cardiff.ac.uk>>>
>>>> *To:* Shireen Falah <shiro_he at yahoo.com <mailto:shiro_he at yahoo.com>
> <mailto:shiro_he at yahoo.com <mailto: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>
> <mailto:Molpro-user at molpro.net <mailto:Molpro-user at molpro.net>>
>>> <mailto:Molpro-user at molpro.net <mailto:Molpro-user at molpro.net>
> <mailto: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
>>>
>>>
>>>
>>>
>>>
>>> _______________________________________________
>>> Molpro-user mailing list
>>> Molpro-user at molpro.net <mailto:Molpro-user at molpro.net>
>>> http://www.molpro.net/mailman/listinfo/molpro-user
>> _______________________________________________
>> 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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