cholesky problems even when preconditioner is turned off

Alex Vozny ovo... at gmail.com
Mon Feb 24 02:46:53 UTC 2014


Dear CP2K users and developers,
we are running into problems with Cholesky and changing the preconditioner 
doesn't help (see output below).
This problem arises on CP2K 2.4 with intel_14 intelmpi_4  fftw_3.3.3
On another machine with IBM compiler, exactly the same input file works 
perfectly.
Is this fixable?
Sincerely,
Alex


Minimizer      : CG                  : conjugate gradient
  Preconditioner : NONE
  Precond_solver : DEFAULT

  ----------------------------------- OT 
---------------------------------------

  Step     Update method      Time    Convergence         Total energy    
Change
  
------------------------------------------------------------------------------

 *************************************************************************
 *** 20:39:49 ERRORL2 in cp_dbcsr_cholesky:cp_dbcsr_cholesky_decompose ***
 *** processor 0  :: err=-300 condition FAILED at line 123             ***
 *************************************************************************


 ===== Routine Calling Stack ===== 

           14 cp_dbcsr_cholesky_decompose
           13 qs_ot_get_derivative
           12 ot_mini
           11 ot_scf_mini
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20140223/ecc5c87e/attachment.htm>


More information about the CP2K-user mailing list