[Columbus] GEOMOPT TEST C2H4_2-SAMC

[Felix Plasser]

Hi Gary,

Thanks for spotting this. I had planned to standardise the testing, and at some point put in Continuous Integration. But I am not there yet ...

-Felix

On 20/06/2022 21:34, Rene F. K. Spada via Columbus wrote:


Dear Gary, I am currently investigating a similar issue in the code MCSCF. Thank you for reporting this also. Maybe I can get more useful information. Em seg., 20 de jun. de 2022 às 15:58, Gary Kedziora via Columbus <columbus at lists.osc.edu<mailto:columbus at lists.osc.edu>
Dear Gary,

I am currently investigating a similar issue in the code MCSCF.

Thank you for reporting this also. Maybe I can get more useful information.



Em seg., 20 de jun. de 2022 às 15:58, Gary Kedziora via Columbus <columbus at lists.osc.edu<mailto:columbus at lists.osc.edu>> escreveu:
Dear Columbus Developers, I compiled the public GitLab version with standard and gradients options. In the test GEOMOPT/C2H4_2-SAMC I’m getting a segfault in mcscf.x. The last bit of mcscfls is Computing the requested mcscf (transition) density
Dear Columbus Developers,

I compiled the public GitLab version with standard and gradients options.  In the test GEOMOPT/C2H4_2-SAMC I’m getting a segfault in mcscf.x.  The last bit of mcscfls is

Computing the requested mcscf (transition) density matrices (flag 30)
Reading mcdenin ...
Number of density matrices (ndens):                     1
Number of unique bra states (ndbra):                     1
*** Starting rdft_grd
qind: F

Is this a known issue, or perhaps only for the system I’m using.  It is a HPE SGI 8600 with Skylake processors and I used Intel compilers.

Thanks,
Gary
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--
Rene Felipe Keidel Spada
Físico por Formação, Humano por Natureza
Instituto Tecnológico de Aeronáutica



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