<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "> Dear Yunfeng,<div><br class="webkit-block-placeholder"></div><div>Which input file of the test directory were you running?</div><div>Can you run the tests/QS/H2O.inp ?</div><div> </div><div>Anyway this error message means that the problem is in your library..</div><div>Compiler version (xlf95_r -qversion)?</div><div><br class="webkit-block-placeholder"></div><div>Teo</div><div><br><div><div>On 7 Mar 2008, at 19:00, LIANG Yunfeng wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0; "><div>Then I tested it in water monomer case, again using the same input copied from /cp2k/tests/QS/</div><div> </div><div>the program stops at:</div><div> </div><div>.....</div><div> SCF WAVEFUNCTION OPTIMIZATION</div><div> Step Update method Time Convergence Total energy<br> -----------------------------------------------------------------------------<br> <br> ----------------------------------- OT --------------------------------------<br> <br> Allowing for rotations: F<br> minimizer : DIIS : direct inversion<span class="Apple-converted-space"> </span><br> in the iterative subspace<br> using : - 7 diis vectors<br> - safer DIIS on<br> preconditioner : FULL_ALL : diagonalization, state selective<span class="Apple-converted-space"> </span><br> stepsize : 0.15000000<br> energy_gap : 0.00100000<br> eps_taylor : 0.10000E-15<br> max_taylor : 4<br> <span class="Apple-converted-space"> </span><br> ----------------------------------- OT --------------------------------------</div><div><br> *<br> *** ERROR in cp_fm_syevd (MODULE cp_fm_diag) ***<br> *</div><div><br> *** Matrix diagonalization failed ***</div><div><br> *** Program stopped at line number 151 of MODULE cp_fm_diag ***</div><div> ===== Routine Calling Stack =====</div><div> 7 cp_fm_syevd<br> 6 subspace_eigenvalues_ks<br> 5 init_scf_loop<br> 4 scf_env_do_scf<br> 3 qs_energies<br> 2 qs_forces<br> 1 CP2K<br> CP2K| Abnormal program termination, stopped by process number 0</div><div> </div></span></blockquote></div><br></div></body></html>