[molpro-user] MRCC and xml output

[Manhui Wang]

Hello Lorenzo,
     I have not seen such problem for MRCC testjobs. Could you provide
input file?

Best wishes,
Manhui

Lorenzo Lodi wrote:
> I've noticed something on my system. I'm using molpro 2009.1 and MRCC.
> 
> If I try to run MRCC specifying the --no-xml-output MOLPRO crashes just 
> after the MRCC calculation has successfully completed:
> 
> For example, here's the output after a CCSDT(Q) run:
>   Total CCSDT[Q] energy /au/:     -76.291847942056
>   Total CCSDT(Q) energy /au/:     -76.291895821694
> forrtl: Is a directory
> forrtl: severe (30): open failure, unit 6, file /scratch/vol2/lorenzo/
> Image              PC                Routine            Line        Source
> molpro.exe         0000000002E72E6D  Unknown               Unknown  Unknown
> molpro.exe         0000000002E71975  Unknown               Unknown  Unknown
> molpro.exe         0000000002DF64C9  Unknown               Unknown  Unknown
> molpro.exe         0000000002D8818D  Unknown               Unknown  Unknown
> molpro.exe         0000000002D879DA  Unknown               Unknown  Unknown
> molpro.exe         0000000002D9C09D  Unknown               Unknown  Unknown
> molpro.exe         00000000004CD243  Unknown               Unknown  Unknown
> molpro.exe         00000000004CB553  Unknown               Unknown  Unknown
> molpro.exe         000000000044DE0B  Unknown               Unknown  Unknown
> molpro.exe         000000000044B676  Unknown               Unknown  Unknown
> molpro.exe         00000000004C2A34  Unknown               Unknown  Unknown
> molpro.exe         00000000004C29FA  Unknown               Unknown  Unknown
> molpro.exe         0000000000448A9C  Unknown               Unknown  Unknown
> libc.so.6          0000003E62E1C3FB  Unknown               Unknown  Unknown
> molpro.exe         00000000004489CA  Unknown               Unknown  Unknown
> 
> If the --no-xml-output option is not specified everything is fine:
>   Total CCSDT[Q] energy /au/:     -76.291847942056
>   Total CCSDT(Q) energy /au/:     -76.291895821694
>   !CCSDT STATE 1.1 Energy              -76.291407788774
>   !MP(2) STATE 1.1 Energy              -76.278861400349
>   !CCSDT[Q] STATE 1.1 Energy           -76.291847942056
>   !CCSDT(Q) STATE 1.1 Energy           -76.291895821694
> (etc etc)
> 
> 
> Is it a bug or a feature?
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-- 
-----------
Manhui  Wang
School of Chemistry, Cardiff University,
Main Building, Park Place,
Cardiff CF10 3AT, UK
Telephone: +44 (0)29208 76637