[molpro-user] MRCC and xml output
Lorenzo Lodi
l.lodi at ucl.ac.uk
Tue Mar 2 16:16:41 GMT 2010
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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