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

[Peterson, Kirk]

Dear Peter,

is there any other way of handling the MRCC output that doesn't result in the MRCC output almost never being flushed until that part of the job is finished? As Jan mentioned, this is really inconvenient for large MRCC jobs where you might have to wait for days before you see any progress at all.

best regards,

-Kirk


> On Jan 21, 2015, at 1:04 AM, Peter Knowles <KnowlesPJ at cardiff.ac.uk> wrote:
> 
> 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,
> Peter 
> 
>> 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
>> Web: http://gershom2112.drupalgardens.com  | Skype: gershom2112
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>> 
>> 
>> 
>> 
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> 
> --
> Prof. Peter J. Knowles             
> School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK
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> Email: KnowlesPJ at Cardiff.ac.uk 
> 
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