more KRCI

[Peterson, Kirk]

Hi all,

 

even though the test jobs in krci_energy work fine on my build (both my development build and the public master), not only does the job I previously mentioned on e125 fail, a job that correctly ran with Dirac17 (Th atom) now doesn't work with Dirac23.  Perhaps this is a compiler problem at my end. I'm using gcc 12.2.0 with a 64-bit OpenMPI and linked to MKL.  Can someone run the attached with their version of Dirac23?

 

regards,

 

-Kirk

 

[Ilias Miroslav, doc. RNDr., PhD.]

Hello Kirk,

I run your inputs using latest public DIRAC, see https://github.com/miroi/open-collection/tree/master/theoretical_chemistry/software/dirac/runs/kirk_krci 

Best,

Miro

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Sent: Wednesday, August 2, 2023 23:33
To: dirac...@googlegroups.com <dirac...@googlegroups.com>
Subject: [dirac-users] more KRCI

 

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[Peterson, Kirk]

Hi Miro,

 

ah, so it fails for you as well.

 

thank you,

 

-Kirk

 

From: <dirac...@googlegroups.com> on behalf of "Ilias Miroslav, doc. RNDr., PhD." <mirosla...@umb.sk>

Reply-To: "dirac...@googlegroups.com" <dirac...@googlegroups.com>
Date: Thursday, August 3, 2023 at 2:40 AM
To: "dirac...@googlegroups.com" <dirac...@googlegroups.com>

Subject: [dirac-users] Re: more KRCI

 

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