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

[Andy May]

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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