[molpro-user] xml files

Peter Knowles KnowlesPJ at Cardiff.ac.uk
Mon Jul 2 21:05:38 BST 2012

molpro.xml is produced whenever the output is sent to standard output, which normally is as a result of running molpro with input from standard input rather than a file. If you don't like this, you can either switch off xml completely (--no-xml-output), or direct the output explicitly (-o), or, more usually, simply give the input file name as the last argument of the molpro command. See 	http://www.molpro.net/info/current/doc/manual/node7.html for the details.
On 2 Jul 2012, at 18:34, Ramon Hernandez wrote:

> Dear Molpro users,
> we have installed molpro2010 on AMD cores using the ACML libraries and it seems
> to be working fine except there is one strange thing which I cannot
> figure out: when
> the program is executed it generates a corresponding xml file with
> generic name molpro.xml
> instead of inputname.xml. The problem is more annoying than one might
> think because
> if you run two jobs simultaneously the program can get confused about
> the correct output
> to write to.
> Any suggestions on the origin of the problem and solution are most welcome
> Thanks
> Ramón
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Prof. Peter J. Knowles             
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK
Email KnowlesPJ at Cardiff.ac.uk 
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