[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
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