<div>yes.</div>
<div> </div>
<div>The compiler is:</div>
<div>IBM XL Fortran Enterprise Edition V10.1 for AIX <br>Version: <a href="http://10.01.0000.0004">10.01.0000.0004</a></div>
<div> </div>
<div>I use "AIX-PowerPC_POWER5.sopt" below(which I only modified little):</div>
<div> </div>
<div><br>CC = cc<br>CPP = /usr/ccs/lib/cpp<br>FC = xlf95 -qsuffix=f=f90<br>LD = xlf95<br>AR = ar -r -X64<br>DFLAGS = -D__AIX -D__ESSL -D__FFTSG -D__FFTESSL<br>CPPFLAGS = -C $(DFLAGS) -P<br>
FCFLAGS = -O2 -q64 -qarch=pwr5 -qcache=auto -qmaxmem=-1 -qtune=pwr5<br>FCFLAGS2 = -O0 -q64 -qarch=pwr5 -qcache=auto -qmaxmem=-1 -qtune=pwr5<br>LDFLAGS = $(FCFLAGS) -L/usr/local/lib/ -bnoquiet\<br> -bmaxdata:0x80000000 -bmaxstack:0x80000000<br>
LIBS = -llapack -lessl -lmass -lhm</div>
<div>OBJECTS_ARCHITECTURE = machine_aix.o</div>
<div>pint_types.o: pint_types.F<br> $(FC) -c $(FCFLAGS2) $<</div>
<div> </div>
<div> </div>
<div>Sincerely, Yunfeng</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">