run time error

[Charles Bauschlicher]

I was running spin-orbit calculations on Lanthanide atoms.  Because of the large number of low-lying states, I exceeded the limit of 200 spin-orbit states.  I resolved this by going back to 2010.1 where I have the source.  I recompiled with increased dimensions and the calculations ran and had the correct degeneracy.   We then had a disk crash and I lost molpro 2010.1. I took a copy off mass store and tried to rebuild it, but this time it linked but   in the calculation of the integrals,  I get

 ERROR EXIT

 CURRENT STACK:      MAIN

Does anyone have any suggestions as to the origin of the error, before I start debugging?

 I compiled with ifort and icc (note gcc fails to compiles some codes in CUDA directory) and linked with -mkl. 

[Charles Bauschlicher]

Problem resolved.  It was Ifort optimizer problem. I lowered optimizer level and it works.

Charlie 

Sent from my iPhone

On Aug 23, 2021, at 12:26 PM, Charles Bauschlicher <charles.w.b...@gmail.com> wrote:



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