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

[e khodayar]

On Monday, February 18, 2019 at 11:40:50 PM UTC-8, 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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