Vasprun.xml (64-bit vs 32-bit)

[ameijer]

Dear All,

I have a problem with vasprun.xml files generated on our AMD64 cluster. Files generated on our 32-bit (P4) cluster are OK.

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<?xml version="1.0" encoding="ISO-8859-1"?>
<modeling>
 <generator>
  <i name="program" type="string">vasp</i>
  <i name="version" type="string">4.6.28 </i>
  <i name="subversion" type="string">25Jul05 complex  parallel</i>
  <i name="platform" type="string">LinuxIFC</i>
  <i name="date" type="string">2006 03 29</i>
  <i name="time" type="string">17:41:26</i>
 </generator>

The ones generated on the 64 bit cluster look like this:

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<?xml version="1.0" encoding="ISO-8859-1"?>
<modeling>
 <generator>
  <i name="program"" type=""stringvasp</i>
  <i name="version"" type=""string4.6.28 </i>
  <i name="subversion"" type=""string25Jul05 complex  parallel</i>
  <i name="platform"" type=""stringLinuxIFC</i>
  <i name="date"" type=""string2006 04 04</i>
  <i name="time"" type=""string10:57:02</i>
 </generator>

which is clearly wrong. The only other difference between the clusters is that on the 32-bit cluster we use IFC, whereas on the 64-bit cluster PGF77 is installed.

Has anybody seen this before ? And of course, if so, is there anything that can be done about it ?

BTW, otherwise VASP is running fine on both machines (same answers etc).

Thanks in advance,

Anthony Meijer

[Veronika]

I do not understand the problem. Can't you open them in p4vasp?

[ameijer]

That is indeed precisely the consequence of this problem. Because the XML generated in the 64-bit version is invalid, p4vasp chokes on it.

[matt_dubya]

Hi,

clearly not a solution but if you want to use those vasprun.xmls can you just globally replace '< i name*""string' with '< i name*"string"> with perl or sed

cheers,

Matt

[Veronika]

I'd say this is a p4vasp problem, post it in the p4vasp forum
http://cms.mpi.univie.ac.at/odubay/p4vasp_site/news.php
or send an email to O. Dubay who has written p4vasp.

[ameijer]

Hi,

Unfortunately that is not a feasible solution, since the quoted portions of the vasprun.xml are symptomatic for the rest of the file, e.g. further on I find

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<generation param="Gamma">
   <v type=""int"" namedivisions""       3       3       1</v>
   <v name="usershift""      0.00000000      0.00000000      0.00000000</v>
   <v name="genvec1""      0.33333333      0.00000000      0.00000000</v>
   <v name="genvec2""      0.00000000      0.33333333      0.00000000</v>
   <v name="genvec3""      0.00000000      0.00000000      1.00000000</v>
   <v name="shift""      0.00000000      0.00000000      0.00000000</v>
  </generation>

which should be

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<generation param="Gamma">
   <v type="int" name="divisions">       3       3       1</v>
   <v name="usershift">      0.00000000      0.00000000      0.00000000</v>
   <v name="genvec1">      0.33333333      0.00000000      0.00000000</v>
   <v name="genvec2">      0.00000000      0.33333333      0.00000000</v>
   <v name="genvec3">      0.00000000      0.00000000      1.00000000</v>
   <v name="shift">      0.00000000      0.00000000      0.00000000</v>
  </generation>

etc etc etc
Some changes are trivial and could be done using sed/awk, but some are definitely not. So essentially I would have to go through this file by hand to correct the xml, which is not on for a file of 5000 lines. Especially given that I have about 50 of these files to contend with.

Anthony

[ameijer]

Dear All,

As it turns out, this is indeed a known problem for the PGF compiler. The p4vasp site (Thank you Veronika for pointing me to that) has a VASP patch so that it will write correct XML even for the Portland compiler.

http://cms.mpi.univie.ac.at/odubay/p4va ... hp?view.23 is where you can download the patch. It applies correctly and appears to work.

Thanks for all your help,

Anthony
<span class='smallblacktext'>[ Edited Thu Apr 06 2006, 09:44AM ]</span>