PROGRAMMING ERROR

[Vincent Esposito]

Hi Everyone,

Has anyone experienced this error? Version 2024.1.

----

 ?PROGRAMMING ERROR: UNKNOWN PARAMETER PROFILER_OUTPUT IN INPUT SET PK^G8 FOR PROGRAM MULTI            

 KNOWN PARAMETERS:
 ? Error
 ? Unknown parameter
 ? The problem occurs in get_inps

----

I am running an MRCI calculation and it performs multiple steps successfully before failing at random.

I am running MOLPRO on a new cluster and haven't experienced this in my other builds.

Thank you,
Vincent

[peterso...@gmail.com]

Hi Vincent,

perhaps you could post this output? Otherwise there is really no hope to figure this out.

regards,  -Kirk

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[peterso...@gmail.com]

Hi Vincent,

I ran your input (thanks btw for sending it) on my machine with Molpro 2025.  It died in the same spot, but I got a much more useful error message:

 ? Error      

 ? p space gradient not zero

 ? The problem occurs in mu_cas_ci   

   

 never a fun error to get with multi, but it's not uncommon.  Probably have to massage how the initial guess is being chosen.

regards,  -Kirk

From: molpr...@googlegroups.com <molpr...@googlegroups.com> on behalf of Vincent Esposito <vince.es...@gmail.com>
Date: Thursday, February 19, 2026 at 11:12 AM
To: molpro-user <molpr...@googlegroups.com>
Subject: [molpro-user] PROGRAMMING ERROR

[tibo...@gmail.com]

Dear all,

> p space gradient not zero

One trick I have had success with in such cases, is to set the PSPACE selection threshold to something larger than default, eg.

; PSPACE, 1.0

Best regards,

Tibor Győri

[Vincent Esposito]

Thank you Kirk and Tibor. I will see what I can do with the threshold. Do you by chance have any resources or more reading on the details behind the pspace besides what is in the molpro documentation?

Best wishes,

Vincent

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