[molpro-user] Molpro 2012.1.13 contest_lih2_D0D1

[Andy May]

Scott,

Yes, this can safely be ignored and has been fixed already in the 
repositories. The fix (modified input file) will be available in the 
next (2012.1.14) tarball, or immediately in 2012.1.nightly.

Best wishes,

Andy

On 15/05/14 07:27, Scott Brozell wrote:
> Hi,
>
> With two different intel compiler versions and in serial and with two
> different MVAPICH versions the contest_lih2_D0D1 error magnitude check failed.
>
> contest_lih2_D0D1.errout
> ...
>   ENERGY(1:2)      = [      -8.37852681    -8.37852648] HARTREE
>   DMZ(1:2)         = [       1.60195582    -0.45286133] AU
>   SETTING EOLD(1)        =        -8.37852640
>   SETTING DIPOLD(1)      =        -0.45286414
>   SETTING EOLD(2)        =        -8.37852639
>   SETTING DIPOLD(2)      =         1.60195639
>   SETTING DE(1)          =        -0.00000041  HARTREE
>   SETTING DE(2)          =        -0.00000009  HARTREE
>   SETTING DD(1)          =         2.05481996  AU
>   SETTING DD(2)          =        -2.05481772  AU
>   SETTING DEMAX          =         0.00000041  HARTREE
>   SETTING DDMAX          =         2.05481996  AU
>   *** ERRORS DETECTED in contest_lih2_D0D1.test
>
> contest_lih2_D0D1.test
> ...
> show,energy,dmz
> eold(1)=-8.37852640
> dipold(1)=-0.45286414
> eold(2)=-8.37852639
> dipold(2)=1.60195639
> de(1)=energy(1)-eold(1)
> de(2)=energy(2)-eold(2)
> dd(1)=dmz(1)-dipold(1)
> dd(2)=dmz(2)-dipold(2)
> demax=max(abs(de(1)),abs(de(2)))
> ddmax=max(abs(dd(1)),abs(dd(2)))
>
> if(demax.lt.1.d-7.and.ddmax.lt.1.d-4) then
> text,no errors in contest_lih2_D0D1.test
> else
> text,ERRORS DETECTED in contest_lih2_D0D1.test
> endif
>
>
> It looks like this check could/should be rewritten to avoid
> this false positive.  I can provide more details if necessary.
>
> thanks,
> scott
>
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