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

Gershom (Jan) Martin gershom at weizmann.ac.il
Tue Jan 20 09:45:41 GMT 2015


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

     $       //' | 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
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Dr. Gershom (Jan M.L.) Martin | Baroness Thatcher Professor of Chemistry
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