<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">
ok.. the AIX machine we use has the following compiler:<div><br class="webkit-block-placeholder"></div><div><div>IBM XL Fortran Advanced Edition V10.1 for Linux </div><div>Version: 10.01.0000.0003</div><div><br class="webkit-block-placeholder"></div><div>Since that input file (H2O.inp) is known to work, your issue is related very probably to the libraries..</div><div>At least for the serial version you can copmiler blas/lapack by yourself and check that the issue is not </div><div>the compiler..</div><div><br></div><div>cheers</div><div>teo</div><div><br></div><div><div><div>On 7 Mar 2008, at 19:34, LIANG Yunfeng wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div>Which input file of the test directory were you running?<br>Can you run the tests/QS/H2O.inp ?</div> <div> </div> <div>I was using exactly the tests/QS/H2O.inp, simply moving it into another directory...</div> <div> </div> <div>Sincerely, Yunfeng</div> <div> </div> <div><br><br> </div> <div class="gmail_quote">On Fri, Mar 7, 2008 at 12:05 PM, Teodoro Laino <<a href="mailto:teodor...@gmail.com">teodor...@gmail.com</a>> wrote:<br> <blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid"> <div style="WORD-WRAP: break-word">Dear Yunfeng, <div><br></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></div> <div>Teo</div> <div> <div></div> <div class="Wj3C7c"> <div><br> <div> <div>On 7 Mar 2008, at 19:00, LIANG Yunfeng wrote:</div><br> <blockquote type="cite"><span style="WORD-SPACING: 0px; FONT: 12px Helvetica; TEXT-TRANSFORM: none; COLOR: rgb(0,0,0); TEXT-INDENT: 0px; WHITE-SPACE: normal; LETTER-SPACING: normal; BORDER-COLLAPSE: separate"> <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> </span><br> in the iterative subspace<br> using : - 7 diis vectors<br> - safer DIIS on<br> preconditioner : FULL_ALL : diagonalization, state selective<span> </span><br> stepsize : 0.15000000<br> energy_gap : 0.00100000<br> eps_taylor : 0.10000E-15<br> max_taylor : 4<br> <span> </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><br></div></div> <div class="Ih2E3d"><br> <br> <br></div></div></blockquote></div></blockquote></div><br></div></div></body></html>