[molpro-user] Error in molpro test jobs

[Andy May]

Dear Cayo,

You're missing several years of updates, we're currently on 2012.1.37, so
as a first step I would try with the fully patched version.

Best wishes,

Andy

On 8 April 2016 at 17:33, Cayo Emilio <cayoquimica at gmail.com> wrote:

> Dear Molpro community,
>
> I am trying to make some tests about Molpro's 2012.1.15 performance. I was
> able to install it correctly on a Ubuntu system, with gfortran, MKL and
> ga/mpich.
> I am now trying to install it with ifort, MKL and impi and I am having
> some problems with the test jobs.
> I discovered that recent fortran versions may have problems, so I got the
> 2011 ifort (MKL and impi also, which probably was used in Molpro 2012
> tests), version number 13.0.1. I am trying to install it on a Ubuntu 12.04
> The following test jobs are giving erros:
>
> n2_fciqmc.test (this is taking too long in full ci program. I left it
> running for more than 12 hours and it didn't printed anything in the full
> ci part of the output)
>
> co_qcidip.test
> cs2_qcitgrad_c2v.test
> cs2_qcitgrad_d2h.test
> form_dmp4.test
> form_optloc.test
> form_optlqci.test
> form_optqci.test
> h2o_vdz_qcisd.test
> h2o_vdz_qcisd_opt.test
> sf6_dmp4.test
> This ones are all returning wrong properties. Only one .errout is
> attached, the others have very similar errors.
>
> I don't know how to proceed, any help will be appreciated.
> Thanks in advance
>
> Cayo Gonçalves
>
>
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