Dear Fawzi,<br><br>I have now compiled a working cp2k in AMD Opertron machince. It is encouraging...<br><br>Now I'm convinced that I have to compile lapack by my own. But I found it is related to lots of flags...could you attach your make.inc file (for lapack) for me?<br>
<br>Second question is: in IBM SMP machince, does cp2k work with BLAS (netlib) as well? If works, what should I be aware? I made one through BLAS/LAPACK and FFTW3, but I met the same problem as reported before. Maybe it is also flag problem...<br>
<br>Regarding to ESSL, should and could I compile one by myself? Because I met the same problem as reported before /or even worse---just failed in compiling cp2k, when I compiled the lapack-3.1.1 with ESSL. I know it may be related to the first question too.<br>
<br>Thanks<br>Sincerely, Yunfeng<br><br><br><br><br><br><div><span class="gmail_quote">On 3/8/08, <b class="gmail_sendername">Fawzi Mohamed</b> <<a href="mailto:fa...@gmx.ch">fa...@gmx.ch</a>> wrote:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<div style="">Hi Yunfeng,<div><br></div><div>It looks like a library problem (but it could also be the compiler).</div><div>You can contact the administrator of the machine to see if he is aware of something, and if he can help you out (maybe you are using the wrong version of the library, or he didn't update the libraries with the new compiler, but that was needed).</div>
<div>Then as Teo suggested you can try to compile the lapack routines from <a href="http://www.netlib.org/lapack/" target="_blank" onclick="return top.js.OpenExtLink(window,event,this)">http://www.netlib.org/lapack/</a> and test them (with their test program).</div>
<div>Then compile using your lapack version.</div><div>And finally file some bug reports to IBM, the more the problem is clear, the more they will like it, hopefully the faster they will fix it.</div><div><br></div><div>sorry that your experience with <span id="st" name="st" class="st">cp2k</span> was difficult, but there is hope, <span id="st" name="st" class="st">cp2k</span> can work (and well) on PWR5 ;)</div>
<div><br></div><div>ciao</div><div>Fawzi</div><div><span class="e" id="q_1188d2b0871f639c_1"><div><div><div>On Mar 7, 2008, at 7:58 PM, Teodoro Laino wrote:</div><br><blockquote type="cite"> ok.. the AIX machine we use has the following compiler:<div>
<br></div><div><div>IBM XL Fortran Advanced Edition V10.1 for Linux </div><div>Version: <a href="http://10.01.0000.0003" target="_blank" onclick="return top.js.OpenExtLink(window,event,this)">10.01.0000.0003</a></div><div>
<br></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><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" target="_blank" onclick="return top.js.OpenExtLink(window,event,this)">teodor...@gmail.com</a>> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0px 0px 0px 0.8ex; padding-left: 1ex;"> <div style="">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> <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-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; font-size: 12px; line-height: normal; font-size-adjust: none; font-stretch: normal; 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>
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