[Pw_forum] ph.x v3.2 on NEC SX-8

[Axel Kohlmeyer]

On Wed, 27 Dec 2006 wlyim at puccini.che.pitt.edu wrote:

WY> Dear Sir/Madam,
WY> 
WY> I compiled espresso-3.2 on NEC SX-8. The scf and nscf calculations can be 
WY> completed successfully, but a problem was encountered when ph.x started, 
WY> which seemed to be related to do dmxc_spin set startup. The error message 
WY> is as follows.

thanks for the report.
can you please check whether you can reproduce this error
with one of the examples shipped with the distribution.

there are a number of reasons why this may happen. so it
would be useful to reduce the number of unknowns (input and
pseudopotetial files).

thanks,
    axel.


-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
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