[molpro-user] Failed test jobs in MOLPRO 2012.1.17

Andy May MayAJ1 at cardiff.ac.uk
Tue Oct 28 09:48:32 GMT 2014


Yes, these are both known bugs:


so you should just ignore these failures.

Best wishes,


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
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user

More information about the Molpro-user mailing list