[Columbus] Error in parallel CI with larger basis set

[Hans Lischka]

Hi Yafu,

I just contacted Thomas about the C1 limitation in the current Columbus 
version. It is straightforward to remove checking the symmetry. It is 
much better to use the recent codes. I am sitting at the Beijing airport 
on my way to Vienna. It will take me a few days to do these changes in 
the runc script. Then we can test it. Ok?

The error you are finding is probably a follow-up error.

Best regards, Hans

On 11/18/2017 2:47 AM, guanyafu at dicp.ac.cn wrote:
> Hello everyone,
> 
> I’m trying to calculate the non-adiabatic coupling between 2 A’ states 
> of LiFH
> 
> with parallel CI program of 01-Jul-2013 version. The calculation 
> succeeded with
> 
> the basis set cc-pvtz. However, when using the larger basis set 
> aug-cc-pvtz (avtz),
> 
> it failed with following message in runs.error:
> 
> mpirun has exited due to process rank 13 with PID 33673 on
> 
> node compute-20-1 exiting without calling "finalize". This may
> 
> have caused other processes in the application to be
> 
> terminated by signals sent by mpirun (as reported here).
> 
> --------------------------------------------------------------------------
> 
>   numv1=                 33236
> 
> end of cipc
> 
>   numv1=                 33236
> 
>   numv1=                 33236
> 
> end of transci
> 
>   numv1=                 33236
> 
>   numv1=                 33236
> 
> end of transci
> 
>   numv1=                 33236
> 
>   numv1=                 33236
> 
> end of transci
> 
> end of cidrt
> 
>   prnopt=                     0
> 
> end of tran
> 
>   allocate: status=                     0
> 
> forrtl: severe (24): end-of-file during read, unit 12, file 
> /share/guanyafu/avtz1/WORK/cid1fl
> 
> 
> The test case is attached. How to solve this problem?
>      Thanks.
> ------------------------------------------------------------------------
> Yafu Guan
> State Key Laboratory of Molecular Reaction Dynamics
> Dalian Institute of Chemical Physics, CAS
> Dalian 116023, China
> Tel.: +86-411-84379733
> 
> 
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