[Pw_forum] disentangle.x

Andrea Ferretti ferretti at mit.edu
Wed Apr 7 12:16:57 CEST 2010


please note this forum is about quantum-espresso, so please make sure that what 
you post here is relevant to the forum.
(otherwise post it directly to me, eg when specifically related to WanT
compilation etc etc)

it is actually difficult to guess what's going on here without any information 
about the hardware, configuration (make.sys file) and the input file you are 

close to "starting iteration loop" (assuming this means anything), nothing 
weird is done, the big part of the memory is already deallocated, and just some 
mild use of linear algebra routines is done..

some ideas:
- try to compile the code using the internal blas and lapack libraries
   and check if the error is still there.
   In particular, I remember I got some run-time problems when linking some
   optimized version of the lapack lib (eg acml). The problems where
   related to calls to ZGESVD (singular value decompositon). In that case,
   linking acml as blas, but the internal version for the lapack lib solved
   the problem.

- are you sure the code is compiled serially ?? (the p4_error below, when
   googled, leads to a lot of issues related to MPI)
   even if this should be perfectly legal, messing around with libraries
   may make things harder to understand


> I used disentangle.x code in WanT package do some calculation, but it stops 
> here
>   ======================================================================
>   =  Starting Iteration loop                                           =
>   ======================================================================
>   Initial trial subspace: projected localized orbitals
> p0_13395:  p4_error: interrupt SIGx: 6
> what is the problem?
> I run it serial.
> Thanks in advance!
> S.D.Wang
> Southeast University in Nanjing,China

Andrea Ferretti
Oxford University, Department of Materials
Parks Road, Oxford OX1 3PH, UK
Tel: +44 (0)1865 612796;  Skype: andrea_ferretti
URL: http://quasiamore.mit.edu

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