[CPMD-list] problems with wannier center

[Axel Kohlmeyer]

On Mon, 27 Aug 2007, Hui-Hsu Gavin Tsai wrote:

dear gavin,

GT> Dear  Axel and CPMD users,
GT> 
GT> We follow Axel's suggestions (see the message below) to fix the
GT> problems of Wannier calculations in the parallel version of CPMD
GT> v.3.11.1.
GT> 
GT> The calculations using 4 nodes (ppn=4) were completed successfully.
GT> However, the calculation was failed with 1 node or 2 nodes.

failed because of what? can you please post error message and 
ideally make input examples etc. available. 

GT> We are curious wthether there is a better solution to fix this bug?

without any detailed information, it can as easily be a problem
of your machine or the job not being run properly etc. pp.
please keep in mind, that nothing is a bug until you can
prove its existence with hard evidence. ;-)

the workaround completely avoids the bug, so it has to work for
either number of nodes and the reason for the crash has to be a
different one.

cheers,
   axel.

GT> 
GT> Many Thanks.
GT> 
GT> On Sun, 10 Dec 2006, Yong Zhang wrote:
GT> 
GT> YZ> Hi all,
GT> 
GT> dear yong,
GT> 
GT> YZ> I am using CPMD 3.11.1, I got a problem with "WANNIER" option.
GT> YZ>
GT> YZ>
GT> YZ> I am running CPMD on a small modecule, say N-methylacetamide, with PBE
GT> YZ> functional and MT pp, time step=4 a.u.. Everything was fine until I added
GT> YZ> the WANNIER option like this:
GT> YZ> =========
GT> YZ>   DIPOLE DYNAMICS SAMPLE WANNIER
GT> YZ>   2
GT> YZ> =========
GT> 
GT> yep. this is a known bug in version 3.11.1 which has been reported
GT> before (see mailing list archives of october 2006). alessandro
GT> curioni already identified a workaround: either use WANNER SERIAL
GT> or change the two calls to SET_ORBDIST in the file jrotation.F so
GT> that the second argument is 1 and not 0 and then recompile. a more
GT> complete and better parallelizing (especially on BG/L) solution is
GT> in the works.
GT> 
GT> 
GT> Gavin Tsai
GT> Department of Chemistry
GT> National Central University
GT> Taiwan
GT> 

-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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