[CP2K:4980] cholesky problems even when preconditioner is turned off

[Wei]

Dear Alex,

I had experienced the same problem previously. You could try with the 
trunk version of cp2k. The issue has been resolved by Iain Bethune last 
week. The trunk version works quite well with 
intel-14.0/openmpi-1.6.5/intelmkl-10.2.6/fftw-3.2.2. It should also work 
for intelmpi.

Best Regards

Wei

On 2014/2/24 3:46, Alex Vozny wrote:
> 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
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