<div>Teodoro,</div>
<div> </div>
<div>Many thanks. I will attempt this tomorrow.<br><br> </div>
<div><span class="gmail_quote">On 5/30/07, <b class="gmail_sendername">Teodoro Laino</b> <<a href="mailto:teodor...@gmail.com">teodor...@gmail.com</a>> wrote:</span>
<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">The problem you're experiencing is very probably popping out because of a bad instruction dirtying the memory somewhere..
<div>I was able to track a possible problem not connected with the force pointer (though related with the warnings that ifort was</div>
<div>printing out in your output file).. after this fix (committed now in CVS) I can run your input file both with NAG and with g95:</div>
<div><br> </div>
<div><br> </div>
<div>Number of electrons: 1080</div>
<div>Number of occupied orbitals: 540</div>
<div>Number of orbital functions: 2808</div>
<div><br> </div>
<div>Number of independent orbital functions: 2808</div>
<div><br> </div>
<div>Extrapolation method: initial_guess</div>
<div><br> </div>
<div><br> </div>
<div>SCF WAVEFUNCTION OPTIMIZATION</div>
<div><br> </div>
<div>Step Update method Time Convergence Total energy</div>
<div>-----------------------------------------------------------------------------</div>
<div>----------------------------------- OT --------------------------------------</div>
<div>Allowing for rotations: F</div>
<div>minimizer : DIIS : direct inversion </div>
<div>in the iterative subspace</div>
<div>using : - 7 diis vectors</div>
<div>- safer DIIS on</div>
<div>preconditioner : FULL_KINETIC : cholesky inversion of T + eS</div>
<div>stepsize : 0.15000000</div>
<div>energy_gap : 0.20000000</div>
<div>eps_taylor : 0.10000E-15</div>
<div>max_taylor : 4</div>
<div></div>
<div>----------------------------------- OT --------------------------------------</div>
<div>1 OT DIIS 0.15E+00 906.31 0.0104124696 -2034.0437223707</div>
<div>2 OT DIIS 0.15E+00 753.14 0.0079131310 -2055.1464826211</div>
<div>3 OT DIIS 0.15E+00 746.54 0.0063728300 -2076.3119871662</div>
<div>4 OT DIIS 0.15E+00 779.70 0.0050762793 -2086.0129069723</div>
<div>...</div>
<div><br> </div>
<div>Can you try to update cp2k and recompile it?</div>
<div>In case it should fail again can you try with the latest intel fortan compiler? </div>
<div>Let us know</div>
<div><br> </div>
<div>Teo</div>
<div><br>
<div><span class="q">
<div>On 30 May 2007, at 18:40, Nichols A. Romero wrote:</div><br></span>
<blockquote type="cite"><span class="q">Here it is. I am using<br>Intel(R) Fortran Compiler for Intel(R) EM64T-based applications, Version 9.1 Build 20070109 Package ID: l_fc_c_9.1.041<br><br>with the unchecked version the crashes are random. With the checked version the CP2K will fail immediately. I attached a gzipped version of the output.
<br><br>Let me know if there is any additional information that you need.<br><br><br>
<div><span class="gmail_quote">On 5/30/07, <b class="gmail_sendername">Teodoro Laino</b> <<a onclick="return top.js.OpenExtLink(window,event,this)" href="mailto:teodor...@gmail.com" target="_blank">teodor...@gmail.com
</a>> wrote:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0pt 0pt 0pt 0.8ex; BORDER-LEFT: rgb(204,204,204) 1px solid">
<div>Please post your input file..
<div><br> </div>
<div>teo<span>
<div>
<div>
<div>On 30 May 2007, at 17:48, Nichols A. Romero 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; border-spacing: 0px">
which I can post upon request.</span></blockquote></div><br> </div></span></div><br> </div><br></blockquote></div><br><br clear="all"><br>-- <br></span><span class="q">Nichols A. Romero, Ph.D.<br>1613 Denise Dr. Apt. D<br>
Forest Hill, MD 21050<br>443-567-8328 (C)<br>410-306-0709 (O)<br><br><br><br></span><span>
<div><cubicGauche.inp.300></div></span><span>
<div><cubicGauche.out.gz></div></span></blockquote></div><br> </div><span class="q"><br><br>Forest Hill, MD 21050<br>443-567-8328 (C)<br>410-306-0709 (O)<br>