[CP2K-user] [CP2K:11296] CP2K Installation with Intel17 (cholesky decompose failed)

[Tiziano Müller]

Dear Raghav,

some pointers to start, others may have some more insights, though:

* https://www.cp2k.org/dev:compiler_support ... check for the minor 
version number of your Intel compiler
* use the arch file from [1] if possible (possibly adapt to your needs) 
or make at least sure that the compiler flag `-fp-model precise` is set 
(you have to rebuild when changing flags)

Best regards,
Tiziano

[1] https://github.com/cp2k/cp2k/blob/master/arch/Linux-x86-64-intel.popt

On 19.02.19 08:40, Raghav wrote:
> Dear cp2k Developers and Users,
> 
> I lately installed cp2k-5.1 using *Intel17* compilers on HPC cluster 
> using the ARCH file *Linux-x86-64-intel-host VERSION=popt*, after 
> successful Installation when I ran the executable I got the following 
> error message
> 
>   *******************************************************************************
>   *   
> ___                                                                       *
>   *  /   
> \                                                                      *
>   * 
> [ABORT]                                                                     
> *
>   *  \___/    Cholesky decompose failed: the matrix is not positive 
> definite or *
>   *    |                              
> ill-conditioned.                          *
>   *  
> O/|                                                                        *
>   * /| 
> |                                                                        *
>   * / \                                                  
> fm/cp_fm_cholesky.F:94 *
>   *******************************************************************************
> 
> 
>   ===== Routine Calling Stack =====
> 
>              9 cp_fm_cholesky_decompose
>              8 make_basis_sm
>              7 calculate_first_density_matrix
>              6 scf_env_initial_rho_setup
>              5 init_scf_run
>              4 qs_energies
>              3 qs_forces
>              2 qs_mol_dyn_low
>              1 CP2K
> 
> As far I know the input file is OK as it runs fine on the same version 
> of cp2k-5.1 installed on a different cluster.
> Does anybody know what's going wrong? I think I missed something during 
> Installation.
> I have attached my input file and output file with error message. 
> Looking forward to the reply
> 
> Thanks and Regards,
> Raghav
> 
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-- 
Tiziano Müller
University of Zurich
Department of Chemistry
Winterthurerstrasse 190
CH-8057 Zürich

Tel: +41 44 63 54234
www.chem.uzh.ch
tiziano... at chem.uzh.ch