[molpro-user] Error prior to EOM-CCSD iterations (failure in dsyev , The problem occurs in diag2)

[Evgeniy Gromov]

Hello Andy,

Many thanks for your response. I will apply your patch and inform you
about the result. Btw, to apply the patch I guess I should run:

patch -p1 < your_patch

Right?

Best regards,
Evgeniy

Andy May wrote:
> Evgeniy,
>
> There has been one small change since 2012.1.3 which might help, it's
> included in the nightly tarball but since it's just 1 line I include it
> here too:
>
> diff --git a/src/util/util.F b/src/util/util.F
> index cc7326d..5bbaa4b 100644
> --- a/src/util/util.F
> +++ b/src/util/util.F
> @@ -790,6 +790,7 @@ c
> nw=icorrm()
> if(nw.gt.nwork.and.nwork.lt.maxwork) then
> if(nw.lt.minwork) goto 100
> + nw=min(nw,maxwork)
> iwork=icorr(nw)
> call dsyev_x('V','L',n,x,m,d,q(iwork),nw,info)
> call corlsr(iwork)
>
> Best wishes,
>
> Andy
>
> On 31/07/13 17:15, Evgeniy Gromov wrote:
>> Hi Jeff,
>>
>> Thanks for your response. I attach the CONFIG file for the build info.
>> Regarding BLAS, MKL was used. To run with Netlib should I recompile
>> the code with -noblas option?
>>
>> Best regards,
>> Evgeniy
>>
>> Jeff Hammond wrote:
>>> You probably want to provide build info and BLAS details. I don't
>>> know what info=4 means for dsyev but such errors are frequently caused
>>> by build misconfiguration. Barring that, it might be a bug in an
>>> optimized library. Running with pure Netlib is a useful debugging
>>> exercise.
>>>
>>> Jeff
>>>
>>> On Wed, Jul 31, 2013 at 4:59 AM, Evgeniy Gromov
>>> <Evgeniy.Gromov at pci.uni-heidelberg.de> wrote:
>>>> Dear Developers and Users of Molpro,
>>>>
>>>> I encountered a problem when trying to do a EOM-CCSD calculation.
>>>> The calculation crashes just prior to starting EOM-CCSD iterations:
>>>>
>>>> EOM-CCSD FOR 5 EXCITED STATES OF SYMMETRY 4 STATE(S) 1 2
>>>> 3 4 5
>>>>
>>>>
>>>> Number of N-1 electron functions: 121
>>>> Number of N-2 electron functions: 7381
>>>> Number of singly external CSFs: 11659
>>>> Number of doubly external CSFs: 548182490
>>>> Total number of CSFs: 548194150
>>>>
>>>> Iter. Vector |HC-EC| E_new-E_old Excitation energy Total
>>>> energy
>>>>
>>>> info= 4
>>>> ? Error
>>>> ? failure in dsyev
>>>> ? The problem occurs in diag2
>>>>
>>>> I would appreciate very much any help/ideas how to get it over.
>>>> Many thanks!
>>>>
>>>>
>>>> Best regards,
>>>> Evgeniy
>>>>
>>>> --
>>>> _______________________________________
>>>> Dr. Evgeniy Gromov
>>>> Theoretische Chemie
>>>> Physikalisch-Chemisches Institut
>>>> Im Neuenheimer Feld 229
>>>> D-69120 Heidelberg
>>>> Germany
>>>>
>>>> Telefon: +49/(0)6221/545263
>>>> Fax: +49/(0)6221/545221
>>>> E-mail: evgeniy at pci.uni-heidelberg.de
>>>> _______________________________________
>>>>
>>>>
>>>>
>>>> _______________________________________________
>>>> Molpro-user mailing list
>>>> Molpro-user at molpro.net
>>>> http://www.molpro.net/mailman/listinfo/molpro-user
>>>
>>>
>>>
>>
>>
>>
>>
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>>
>


-- 
_______________________________________
Dr. Evgeniy Gromov
Theoretische Chemie
Physikalisch-Chemisches Institut
Im Neuenheimer Feld 229
D-69120 Heidelberg
Germany

Telefon: +49/(0)6221/545263
Fax: +49/(0)6221/545221
E-mail: evgeniy at pci.uni-heidelberg.de
_______________________________________