[molpro-user] Error in molpro test jobs
ajmay81 at gmail.com
Mon Apr 11 19:52:44 CEST 2016
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.
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
> 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)
> 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
> Molpro-user mailing list
> Molpro-user at molpro.net
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