[molpro-user] xml files

Ramon Hernandez ramon at uaem.mx
Tue Jul 3 18:51:41 BST 2012

Problem solved, thank you.


2012/7/2 Peter Knowles <KnowlesPJ at cardiff.ac.uk>:
> 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.
> Peter
> 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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