optimization error

[Peterson, Kirk A]

Dear Dirac experts,

I can provide more details if needed, but during a geometry optimization at the DHF level of theory we’re seeing the following error and crash just after the gradients are computed.  Is this a known issue?

best regards,

-Kirk

Invalid input to WLKBIS, expected E(XMAX)>0 and E(XMIN)<0

   XMAX, E(XMAX) :        4.01D-02       4.01D-02

   XMIN, E(XMIN) :        1.20D-01       4.01D-02

 *** Wrong interval specified in WLKBIS (WSTPLN) ***

 XMAX=   0.040116   XMIN=   0.120283

  Master node : --- SEVERE ERROR, PROGRAM WILL BE ABORTED ---

 Date and time (Linux) : Sun Nov 23 21:24:08 2025

  *** ERROR, Wrong interval in WLKBIS (WSTPLN)

[Hans Jørgen Aagaard Jensen]

No, it is a safety check not expected to become true.

If you send me the output, I will see if I can find out why.

Best regards, Hans Jørgen.

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[peterso...@gmail.com]

Thanks Hans Jørgen.  The output is  attached here.

best regards,  -Kirk

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[Hans Jørgen Aagaard Jensen]

That didn’t help much ...

Could you run again with

*OPTIMI

.PRINT

 9

(in addition to what you already have) ?

Hans Jørgen.

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[peterso...@gmail.com]

I’m not surprised :^)

I’ll re-run with more print.

best,  -Kirk

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[peterso...@gmail.com]

Dear Hans Jørgen,

not surprisingly with that high print level the file got pretty big.  I truncated the first 2/3 but still too big for email.  Here is a link to it on dropbox:

https://www.dropbox.com/scl/fi/vtlnmlp2g7ondpn0o0ez4/test.out.gz?rlkey=bsow6rkzziyj7tfla6vpvenmo&dl=0

best wishes,  -Kirk

From: 'Hans Jørgen Aagaard Jensen' via dirac-users <dirac...@googlegroups.com>

Date: Monday, November 24, 2025 at 10:26 AM
To: dirac...@googlegroups.com <dirac...@googlegroups.com>
Subject: SV: [dirac-users] SV: optimization error

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[Hans Jørgen Aagaard Jensen]

Dear Kirk,

It seems to be an Intel ifx compiler error.

The data used in WLKBIS is now printed, and if I use these numbers in a test program all is fine.

Try recompile abacus/abawalk.F and abacus/abaopt.F with -O0

If that works you can try with -O1, but the calculations in these routines are not compute intensive, so probably the difference will be minor.

I have seen two Intel compiler errors in the last month, however, they only accept filing of error reports if you have a service contract (! - I do not understand why they do not want to fi) so I gave up on that.

Hans Jørgen.

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[Miroslav Iliaš]

Thanks for pinpointing the source of error.

In the code, we put compilation exceptions into CMakeLists.txt files, like:

https://gitlab.com/dirac/dirac/-/blob/master/src/abacus/CMakeLists.txt?ref_type=heads#L81-93

Would be good to collect all such Intel compiler exceptions.

Miro

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[peterso...@gmail.com]

Dear Hans Jørgen,

thanks, this makes perfect sense. I had suspected this a while back and had requested the system admin (unfortunately this is being run at a center where they prefer to do all the software building) to rebuild OpenMPI and Dirac with the gnu compilers.  He said he had done this, but I will double check.  In case this is not possible I’ll let them know which routines to recompile below without optimization.

thanks for the quick looks!

best regards, -Kirk

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[peterso...@gmail.com]

Thanks Miro, this is exactly what I needed.

best regards,  -Kirk

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