Invalid implementation - truncatew - fehler on processor 0

[Eduardo Solis]

Hello, I tried to execute the following (attached) input, but it always fails in the same place with the following output:

 PROGRAM * HESSIAN
 *** Long output written to logfile /home/esolis/molpro_run/nataliai/synhcnoh_freq.log ***
 Computing numerical hessian using default procedure for command CCSD(T)-F12
 Using no symmetry in wavefunction calculations
 Running default procedure: UHF-SCF000  CCSD(T)-F12
 Numerically approximating hessian using central energy differences
 Task list generated. Total number of displacements:    240
 Switching to mppx mode, nproc=  7
 ifil= 1  impl= 2
 ? Error
 ? Invalid implementation
 ? The problem occurs in truncatew
 GLOBAL ERROR fehler on processor   0  

Could someone guide me on how to move forward?

Best regards,

Eduardo

[peterso...@gmail.com]

it could be because UHF-CCSD(T)-F12 is not supported (although conventional UHF-CCSD(T) is). Try switching to rohf orbitals.

regards,  -Kirk

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[Eduardo Solis]

Hello,

Thanks for your response.

I test with the sugeston, but the erro are similar.

In the .out the last message are:

PROGRAM * HESSIAN
 *** Long output written to logfile /home/esolis/molpro_run/nataliai/syn/synhcnoh_freq.log ***

 Computing numerical hessian using default procedure for command CCSD(T)-F12
 Using no symmetry in wavefunction calculations

 Running default procedure: RHF-SCF000  CCSD(T)-F12

 Numerically approximating hessian using central energy differences
 Task list generated. Total number of displacements:    240

 ? Error
 ? Time limit exceeded!
 ? The problem occurs in check_timelimit
 ? Error
 ? Time limit exceeded!
 ? The problem occurs in check_timelimit

 GLOBAL ERROR fehler on processor   0                                        

 ? Error
 ? Time limit exceeded!
 ? The problem occurs in check_timelimit


In the molpro calling line:
/opt/molpro/molpro_2025.3/bin/molpro   synhcnoh_freq.inp

I obtain this message when crash:
    0: fehler on processor   0                                          1 (0x1).
    0: In mpi_utils.cpp [MPIGA_Error]: now exiting...
    0: fehler on processor   0                                          1 (0x1).

Attached are the complete output, log, and input, if needed.
Regards,

Eduardo

[peterso...@gmail.com]

Looks like a completely different error to me.  Are you sure you haven’t restricted how much cpu or wall time this job can take?

To view this discussion, visit https://groups.google.com/d/msgid/molpro-user/f97c9abf-1cfd-402c-a641-16323d885d11n%40googlegroups.com.

[Eduardo Solis Céspedes]

No, I only run it directly on my computer.
13th Gen Intel(R) Core(TM) i9-13900
62GB of RAM

This error may be related to the fact that I am testing a trial version.

regards,

Eduardo

--

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Eduardo Solis-Céspedes
https://scholar.google.com/citations?user=LQKsLegAAAAJ&hl=es&oi=sra
orcid.org/0000-0002-7834-524X
https://www.researchgate.net/profile/Eduardo_Solis3

[peterso...@gmail.com]

oh yes, the trial version has a maximum CPU time limit.

-Kirk