<HTML><BODY style="word-wrap: break-word; -khtml-nbsp-mode: space; -khtml-line-break: after-white-space; "><DIV>Thanks Nichols!</DIV>Can you reproduce the same error inputing the geometry corresponding to the step number 459?<DIV>In this case can you post the input file corresponding to this geometry?</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>p.s.: very probably is a problem due to your basis set.. you may want to try the new one available in</DIV><DIV>cp2k/tests/QS/BASIS_MOLOPT </DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV><DIV><DIV>On 4 Jun 2007, at 17:28, Nichols A. Romero wrote:</DIV><BR class="Apple-interchange-newline"><BLOCKQUOTE type="cite">Teodoro,<BR><BR>Ran a couple of tests. CP2K (date:5/31/07) when compiled with all the checks is failing in exactly the same manner as in the gzipped output file that I sent you earlier. (So I will not bother resending the same output file.) <BR><BR>The _unchecked_ version also failed in exactly the same manner as in an earlier version of CP2K (5/8/07) which I reported in my initial e-mail. Now, I had run this input file with even earlier version of CP2K and it now longer seems to be clear what is causing the crash. It frequently seemed that it occured at different points with the same error message. This was a libgm deregister memory error. I apologize for neglecting to mention this in my initial e-mail. <BR><BR>Between the unchecked 5/8/07 and 5/31/07 version, there is now some consistency. It seems to have something to do with obtaining the eigenvalues of the unoccupied subspace (and probably nothing to do with memory or dangling pointers). For those two versions, the errors occurs on NVT step number 459: <BR><BR> Lowest Eigenvalues of the unoccupied subspace spin 1<BR> -----------------------------------------------------<BR><BR> ===== Routine Calling Stack ===== <BR><BR> 9 cp_fm_cholesky_decompose <BR> 8 make_basis_sv<BR> 7 ot_eigensolver<BR> 6 scf_post_calculation<BR> 5 qs_energies<BR> 4 qs_forces<BR> 3 velocity_verlet<BR> 2 qs_mol_dyn2<BR> 1 CP2K<BR> *****************************************************************************<BR> *** 03:06:26 ERRORL2 in cp_fm_cholesky:cp_fm_cholesky_decompose err=-300 ***<BR> *** condition FAILED at line 116 *** <BR> *****************************************************************************<BR><BR> ===== Routine Calling Stack ===== <BR><BR> 9 cp_fm_cholesky_decompose<BR> 8 make_basis_sv<BR> 7 ot_eigensolver <BR> 6 scf_post_calculation<BR> 5 qs_energies<BR> 4 qs_forces<BR> 3 velocity_verlet<BR> 2 qs_mol_dyn2<BR> 1 CP2K<BR><BR><BR> ************************************************************************* <BR> *** ERROR in cp_fm_cholesky:cp_fm_cholesky_decompose processor 0 ***<BR> *************************************************************************<BR><BR> *** condition FAILED at line 116 ***<BR><BR><BR> ===== Routine Calling Stack ===== <BR><BR> 9 cp_fm_cholesky_decompose<BR> 8 make_basis_sv<BR> 7 ot_eigensolver<BR> 6 scf_post_calculation<BR> 5 qs_energies<BR> 4 qs_forces<BR> 3 velocity_verlet <BR> 2 qs_mol_dyn2<BR> 1 CP2K<BR><BR> CP2K| Stopped by process number 0<BR> CP2K| Abnormal program termination<BR><BR>[0] MPI Abort by user Aborting program ! <BR>[0] Aborting program!<BR><BR> CP2K| Stopped by process number 1<BR> CP2K| Abnormal program termination<BR><BR>forrtl: error (76): IOT trap signal<BR><BR> CP2K| Stopped by process number 13 <BR> CP2K| Abnormal program termination<BR><BR><BR><BR><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="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><DIV style="">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 href="mailto:teodor...@gmail.com" target="_blank" onclick="return top.js.OpenExtLink(window,event,this)"> teodor...@gmail.com </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>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="border-collapse: separate; border-spacing: 0px; 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; text-indent: 0px; text-transform: none; white-space: normal; word-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> </SPAN></DIV><BR> </BLOCKQUOTE></DIV><BR><BR clear="all"><BR>-- <BR>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></BLOCKQUOTE></DIV><BR></DIV></BODY></HTML>