[molpro-user] Failing testjobs loc_eom.test and n_uhf_fciqmc.test

[Tuononen Heikki]

Hi

Thanks! I was searching for loc_eom.test and n_uhf_fciqmc.test from bugzilla with no hits... :) Without the ".test" I found the two bugs you mentioned.

Heikki
________________________________________
Lähettäjä: Andy May [MayAJ1 at cardiff.ac.uk]
Lähetetty: 5. marraskuuta 2014 16:09
Vastaanottaja: Tuononen Heikki; molpro-user at molpro.net
Aihe: Re: [molpro-user] Failing testjobs loc_eom.test and n_uhf_fciqmc.test

Heikki,

The same question has been asked just recently, see:

http://www.molpro.net/pipermail/molpro-user/2014-October/006185.html

for details.

Best wishes,

Andy

On 05/11/14 11:00, Tuononen Heikki wrote:
> Hi,
>
> I just compiled Molpro 2012.1 with ifort (version 14.0.3) and mkl (from
> composer_xe_2013_sp1.3.174) in serial mode and then run all the
> testjobs. There seems to be two with problems:
>
> The first:
>
>   ERRORS DETECTED in loc_eom.test. Max error for energy=1.00570617D-07
>   STATE        ENERG     ENERG-ENERGYOLD
>    1.1    -154.5350562   -1.71978343D-08
>    2.1    -154.1221469   -1.15337002D-08
>    3.1    -154.0870278   -1.90899812D-08
>    4.1    -154.0860293   -2.65540336D-08
>    5.1    -154.0322256   -2.63903530D-08
>    1.1    -154.5346723   -2.06508446D-08
>    2.1    -154.1112551   -1.57624243D-08
>    3.1    -154.0841127   -3.78332459D-08
>    4.1    -154.0807804   -1.57382374D-08
>    5.1    -154.0202992   -2.70004250D-08
>    1.1    -154.5346723   -2.06508446D-08
>    3.1    -154.0872525   -1.69885368D-08
>    1.1    -154.5346723   -2.06508446D-08
>    3.1    -154.0754928   -5.29949489D-08
>    1.1    -154.5346723   -2.06508446D-08
>    2.1    -154.1297802   -5.80482151D-09
>    3.1    -154.0920520   -2.56981991D-08
>    1.1    -154.5346723   -2.06508446D-08
>    2.1    -154.1216660   -1.26034365D-08
>    3.1    -154.0860756   -1.62419838D-08
>    1.1    -154.5351216   -1.75655543D-08
>    3.1    -154.0853344   -2.88179365D-08
>    1.1    -154.5351216   -1.75655543D-08
>    3.1    -154.0765951   -6.59164243D-08
>    2.1    -153.8431778   -3.88002945D-08
>    3.1    -153.8286514   -1.71936847D-08
>    1.1    -154.5346723   -2.06508446D-08
>    3.1    -154.0725698   -1.00570617D-07
>    1.1    -154.5346723   -2.06508446D-08
>    3.1    -154.0725698   -1.00570617D-07
>    1.1    -154.5346723   -2.06508446D-08
>    3.1    -154.0725698   -1.00570617D-07
>    1.1    -154.5346720   -1.40349243D-08
>    2.1    -154.0844799   -2.26346231D-08
>    1.1    -154.5346720   -1.40349243D-08
>    2.1    -154.0844799   -2.26346231D-08
>
> The result for the state 3.1 (-154.725697706) is slightly lower than the
> reference value (last three cases).
>
> The second:
>
>   ERRORS DETECTED in n_uhf_fciqmc.test. Max error in energy=2.17459737D-05
>   PROG         ETOT             ERRTOT           ETOT-EOLD    ERRTOT-ERROLD
>   UHF      -54.39111456   0.00000000D+00   -2.13277218D-09   0.00000000D+00
>   FCIQMC   -54.48011121   2.68997785D-05    2.17459737D-05   6.10977845D-06
>   FCI      -54.48011505   0.00000000D+00   -4.24677182D-09   0.00000000D+00
>
> This seems to be relevant to bug 3784. However, I thought that this is
> fixed for serial jobs already to give consistent results across all
> compilers and platforms.
>
> Best wishes,
>
> Heikki
>
> Dr. Heikki M. Tuononen
>
> Department of Chemistry
>
> University of Jyväskylä
>
> Finland
>
>
>
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