[molpro-user] Failed test jobs in MOLPRO 2012.1.17

Meghna Manae meghna.manae at gmail.com
Wed Oct 8 06:02:43 BST 2014

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

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 Manae
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