[molpro-user] does this MRCC interface stub still have a purpose?

Peter Knowles KnowlesPJ at cardiff.ac.uk
Wed Jan 21 09:04:07 GMT 2015

Dear Jan,

This filter is to prevent MRCC handing over elements of output that would cause the overall Molpro output file not to be well-formed xml.  Whilst MRCC continues to produce repeated minus signs, which are not allowed in xml comments, it is needed.

sed -u is not supported on all systems - most notably BSD/OSX.

Best regards,

> On 20 Jan 2015, at 09:45, Gershom (Jan) Martin <gershom at weizmann.ac.il> wrote:
> Greetings:
> In the MRCC interface of molpro2012.1, 
> Molpro/src/util/mrcc_intface.F  around line  326 is the code that writes out the shell command that invokes MRCC
>         test=mrccexec(1:ll)
>      $       //' | sed -e "s/--/- /g" | tr -d "\000" >> '
>      $       //trim(output)
> I wonder if this feeding through sed and tr filters still has any purpose with recent versions of MRCC? Its main actual effect, at this point, seems to be to introduce a level of output buffering that makes it impossible to monitor a heavy MRCC job. If I replace the two pipe segments by  a single one "' | sed -e "s/--/- /g” -u  >> ‘ (the -u switch minimizes buffering in sed) then at least the .xml output file can be used for real-time MRCC job monitoring.
> In fact, if I just replace both pipes by spaces, nothing bad seems to happen either.
> Does this MRCC output “pipelining” still have any purpose?
> Best regards
> Jan Martin
> *** "Computational quantum chemistry and more" ********* rMBP *************************************
> Dr. Gershom (Jan M.L.) Martin | Baroness Thatcher Professor of Chemistry
> Department of Organic Chemistry
> Weizmann Institute of Science | Kimmelman Building, Room 361 | 76100 Rehovot, ISRAEL
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Prof. Peter J. Knowles             
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK
Telephone: +44 29 208 79182
Email: KnowlesPJ at Cardiff.ac.uk 

Yr Athro Peter J. Knowles
Yr Ysgol Cemeg, Prifysgol Caerdydd,
Prif Adeilad, Plas y Parc
Caerdydd CF10 3AT, DU
Ffôn: +44 2920 879182
Ebost: KnowlesPJ at Caerdydd.ac.uk
Ysgrifennwch ataf yn Gymraeg neu Saesneg

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