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

Raghav raghavs... at gmail.com
Tue Feb 19 07:40:50 UTC 2019


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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190218/08f8e39f/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: out
Type: application/octet-stream
Size: 56452 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190218/08f8e39f/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: test.inp
Type: chemical/x-gamess-input
Size: 265332 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190218/08f8e39f/attachment.inp>


More information about the CP2K-user mailing list