[molpro-user] Testjobs

[Andy May]

Lasse,

Testjob n_uhf_fciqmc.test has a bug report open:

https://www.molpro.net/bugzilla/show_bug.cgi?id=3784

so please don't worry about that one until the bug is fixed.

Did you use the 2012.1.0 tarball, or the 2012.1.nightly tarball? The 
problem with contest_lih2_D0D1.test has been fixed since 2012.1.0 was 
released, so is only available in the nightly tarball version. You can 
easily fix you build by:

1. Add 'optconical.F' to 'OPT1' in CONFIG
2. rm src/forces/optconical.o && make

Best wishes,

Andy

On 19/12/12 20:03, Lasse Nielsen wrote:
> Hi
>
> I have compiled Molpro 2012.1 and then run the bunch of testjobs. There
> are two of the testjobs that returns an error. Otherwise, both jobs have
> finished normally.
>
>
> First error:
> ERRORS DETECTED in n_uhf_fciqmc.test. Max error in energy=9.71493633D-05
>
> and
> *** ERRORS DETECTED in contest_lih2_D0D1.test
>
>
> 1) Does this mean that my calculated results are not precise enough??
> 2) What should I do to correct this?
> 3) Is it necessary to correct it?
>
>
> Best Regards
> - Lasse
>
>
>
>
>
>
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