<div dir="ltr"><div>Dear cp2k Developers and Users,</div><div><br></div><div>I lately installed cp2k-5.1 using <b>Intel17</b> compilers on HPC cluster using the ARCH file <b>Linux-x86-64-intel-host VERSION=popt</b>, after successful Installation when I ran the executable I got the following error message <br></div><div><br> *******************************************************************************<br> *   ___                                                                       *<br> *  /   \                                                                      *<br> * [ABORT]                                                                     *<br> *  \___/    Cholesky decompose failed: the matrix is not positive definite or *<br> *    |                              ill-conditioned.                          *<br> *  O/|                                                                        *<br> * /| |                                                                        *<br> * / \                                                  fm/cp_fm_cholesky.F:94 *<br> *******************************************************************************<br><br><br> ===== Routine Calling Stack =====<br><br>            9 cp_fm_cholesky_decompose<br>            8 make_basis_sm<br>            7 calculate_first_density_matrix<br>            6 scf_env_initial_rho_setup<br>            5 init_scf_run<br>            4 qs_energies<br>            3 qs_forces<br>            2 qs_mol_dyn_low<br>            1 CP2K<br></div><div><br></div><div>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.</div><div>Does anybody know what's going wrong? I think I missed something during Installation.<br></div><div>I have attached my input file and output file with error message. Looking forward to the reply</div><div><br></div><div>Thanks and Regards,</div><div>Raghav<br></div></div>