[molpro-user] Failed test jobs in MOLPRO 2012.1.17

[Andy May]

Meghna,

Yes, these are both known bugs:

https://www.molpro.net/bugzilla/show_bug.cgi?id=4493
https://www.molpro.net/bugzilla/show_bug.cgi?id=4533

so you should just ignore these failures.

Best wishes,

Andy

On 08/10/14 06:00, Meghna Manae wrote:
> Dear all,
>
> We have installed the latest version of MOLPRO (2012.1.17) on our Ubuntu
> 14.04 machine using ifort, Global Arrays, OpenMPI, and intel MKL for the
> blas libraries. We are getting two failed test jobs during the
> installation.
>
> While both the jobs are terminating normally, they are exceeding the
> threshold set for Maximum Error in Energy. In the first case the job is
> loc_eom.test and the max error is 1.05D-7 (1D-7 is the allowed error),
> and the second job that is failing is n_uhf_fciqmc.test and the max
> error is 2.174D-5 (1D-6 is the allowed error).
>
> We understand that the fciqmc related errors were a known bug, however,
> we are still reporting it since they were fixed in the 2012.1.5 release.
>
> I have attached the CONFIG for you reference. Kindly take a look.
>
> Thanking you,
> Meghna
>
> --
> Meghna Manae
> IISER, Pune
>
>
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