[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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