Hi Marcella,<br><br>thanks for your quick reply! I just checked and this solves the problem for recent 2.3 and 2.4 versions.<br><br>Best regards,<br>Raphael<br><br>On Wednesday, October 24, 2012 11:22:55 AM UTC+2, marci wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Dear Raphael<div><br></div><div>You should be  able to recover the right behavior changing the BFGS section as follows</div><div><br></div><div><div>    &BFGS</div><div>      USE_MODEL_HESSIAN FALSE</div><div>      USE_RAT_FUN_OPT TRUE</div><div>      TRUST_RADIUS 0.1</div><div>      @if ${HESSIAN} == 1</div><div>        RESTART_HESSIAN</div><div>        RESTART_FILE_NAME ${PROJECT}-BFGS.Hessian</div><div>      @endif</div><div>    &END</div><div><br></div><div>This restores the old defaults. </div><div>I hope the problem will be fixed soon.</div><div><br></div><div>kind regards</div><div>marcella</div><br>On Tuesday, October 23, 2012 11:25:24 PM UTC+2, Dr_Nick wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex">Hi all,<div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;padding-top:0px;padding-right:0px;padding-bottom:0px;padding-left:0px;border-top-width:0px;border-right-width:0px;border-bottom-width:0px;border-left-width:0px;border-style:initial;border-color:initial;vertical-align:baseline"><br></div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;padding-top:0px;padding-right:0px;padding-bottom:0px;padding-left:0px;border-top-width:0px;border-right-width:0px;border-bottom-width:0px;border-left-width:0px;border-style:initial;border-color:initial;vertical-align:baseline">I am running a GEO_OPT with constraints. My file (attached) contains the following section:</div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;padding-top:0px;padding-right:0px;padding-bottom:0px;padding-left:0px;border-top-width:0px;border-right-width:0px;border-bottom-width:0px;border-left-width:0px;border-style:initial;border-color:initial;vertical-align:baseline"><br></div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;padding-top:0px;padding-right:0px;padding-bottom:0px;padding-left:0px;border-top-width:0px;border-right-width:0px;border-bottom-width:0px;border-left-width:0px;border-style:initial;border-color:initial;vertical-align:baseline"><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;padding-top:0px;padding-right:0px;padding-bottom:0px;padding-left:0px;border-top-width:0px;border-right-width:0px;border-bottom-width:0px;border-left-width:0px;border-style:initial;border-color:initial;vertical-align:baseline">  &CONSTRAINT</div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;padding-top:0px;padding-right:0px;padding-bottom:0px;padding-left:0px;border-top-width:0px;border-right-width:0px;border-bottom-width:0px;border-left-width:0px;border-style:initial;border-color:initial;vertical-align:baseline">    &FIXED_ATOMS</div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;padding-top:0px;padding-right:0px;padding-bottom:0px;padding-left:0px;border-top-width:0px;border-right-width:0px;border-bottom-width:0px;border-left-width:0px;border-style:initial;border-color:initial;vertical-align:baseline">     COMPONENTS_TO_FIX XYZ</div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;padding-top:0px;padding-right:0px;padding-bottom:0px;padding-left:0px;border-top-width:0px;border-right-width:0px;border-bottom-width:0px;border-left-width:0px;border-style:initial;border-color:initial;vertical-align:baseline">     LIST 1 2 11..14 35..38</div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;padding-top:0px;padding-right:0px;padding-bottom:0px;padding-left:0px;border-top-width:0px;border-right-width:0px;border-bottom-width:0px;border-left-width:0px;border-style:initial;border-color:initial;vertical-align:baseline">    &END FIXED_ATOMS</div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;padding-top:0px;padding-right:0px;padding-bottom:0px;padding-left:0px;border-top-width:0px;border-right-width:0px;border-bottom-width:0px;border-left-width:0px;border-style:initial;border-color:initial;vertical-align:baseline">  &END CONSTRAINT</div></div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;padding-top:0px;padding-right:0px;padding-bottom:0px;padding-left:0px;border-top-width:0px;border-right-width:0px;border-bottom-width:0px;border-left-width:0px;border-style:initial;border-color:initial;vertical-align:baseline"><br></div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;padding-top:0px;padding-right:0px;padding-bottom:0px;padding-left:0px;border-top-width:0px;border-right-width:0px;border-bottom-width:0px;border-left-width:0px;border-style:initial;border-color:initial;vertical-align:baseline">I recall that this worked with CP2K 2.2 and 2.3 version: i.e. the xyz coordinates of the fixed atoms do not move during optimization. </div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;padding-top:0px;padding-right:0px;padding-bottom:0px;padding-left:0px;border-top-width:0px;border-right-width:0px;border-bottom-width:0px;border-left-width:0px;border-style:initial;border-color:initial;vertical-align:baseline"><br></div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;padding-top:0px;padding-right:0px;padding-bottom:0px;padding-left:0px;border-top-width:0px;border-right-width:0px;border-bottom-width:0px;border-left-width:0px;border-style:initial;border-color:initial;vertical-align:baseline">However with 2.4 (today's 12467) I noticed some very strange things:</div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;padding-top:0px;padding-right:0px;padding-bottom:0px;padding-left:0px;border-top-width:0px;border-right-width:0px;border-bottom-width:0px;border-left-width:0px;border-style:initial;border-color:initial;vertical-align:baseline">- the 1st geometry (i=1) in the -pos-1.xyz file does NOT correspond to the starting structure. All positions are slightly off. This is also true when no constraints are applied and / or when I use other input files! </div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;padding-top:0px;padding-right:0px;padding-bottom:0px;padding-left:0px;border-top-width:0px;border-right-width:0px;border-bottom-width:0px;border-left-width:0px;border-style:initial;border-color:initial;vertical-align:baseline">- Fixed atoms move slightly.</div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;padding-top:0px;padding-right:0px;padding-bottom:0px;padding-left:0px;border-top-width:0px;border-right-width:0px;border-bottom-width:0px;border-left-width:0px;border-style:initial;border-color:initial;vertical-align:baseline">- In one of my systems, some of the fixed atoms move slightly, while other fixed atoms experience large and totally "senseless" deplacements which causes the geometry optimization to fail.</div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;padding-top:0px;padding-right:0px;padding-bottom:0px;padding-left:0px;border-top-width:0px;border-right-width:0px;border-bottom-width:0px;border-left-width:0px;border-style:initial;border-color:initial;vertical-align:baseline"><br></div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;padding-top:0px;padding-right:0px;padding-bottom:0px;padding-left:0px;border-top-width:0px;border-right-width:0px;border-bottom-width:0px;border-left-width:0px;border-style:initial;border-color:initial;vertical-align:baseline">N.B.</div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;padding-top:0px;padding-right:0px;padding-bottom:0px;padding-left:0px;border-top-width:0px;border-right-width:0px;border-bottom-width:0px;border-left-width:0px;border-style:initial;border-color:initial;vertical-align:baseline">- the constraints section is correctly read in because no force is displayed for the fixed atoms.<br></div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;padding-top:0px;padding-right:0px;padding-bottom:0px;padding-left:0px;border-top-width:0px;border-right-width:0px;border-bottom-width:0px;border-left-width:0px;border-style:initial;border-color:initial;vertical-align:baseline">- the starting structure is reasonable because it was preoptimized before with another software.</div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;padding-top:0px;padding-right:0px;padding-bottom:0px;padding-left:0px;border-top-width:0px;border-right-width:0px;border-bottom-width:0px;border-left-width:0px;border-style:initial;border-color:initial;vertical-align:baseline"><br></div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;padding-top:0px;padding-right:0px;padding-bottom:0px;padding-left:0px;border-top-width:0px;border-right-width:0px;border-bottom-width:0px;border-left-width:0px;border-style:initial;border-color:initial;vertical-align:baseline"><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;padding-top:0px;padding-right:0px;padding-bottom:0px;padding-left:0px;border-top-width:0px;border-right-width:0px;border-bottom-width:0px;border-left-width:0px;border-style:initial;border-color:initial;vertical-align:baseline;border-style:initial;border-color:initial">I ran the same input on different machines (Magny Cours and Xeon) to check for parallelization / optimization / compiler / version issues.</div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;padding-top:0px;padding-right:0px;padding-bottom:0px;padding-left:0px;border-top-width:0px;border-right-width:0px;border-bottom-width:0px;border-left-width:0px;border-style:initial;border-color:initial;vertical-align:baseline;border-style:initial;border-color:initial">2.4 branch 12467, 12431</div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;padding-top:0px;padding-right:0px;padding-bottom:0px;padding-left:0px;border-top-width:0px;border-right-width:0px;border-bottom-width:0px;border-left-width:0px;border-style:initial;border-color:initial;vertical-align:baseline;border-style:initial;border-color:initial">2.3 branch 12343, 12275, 12230, 12229<br></div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;padding-top:0px;padding-right:0px;padding-bottom:0px;padding-left:0px;border-top-width:0px;border-right-width:0px;border-bottom-width:0px;border-left-width:0px;border-style:initial;border-color:initial;vertical-align:baseline;border-style:initial;border-color:initial">AMD: gcc 4.6.3 / 4.6.2 / 4.7.0 + openmpi 1.6.1 + openblas 0.1.1 / 0.2.3 + fftw 3.3</div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;padding-top:0px;padding-right:0px;padding-bottom:0px;padding-left:0px;border-top-width:0px;border-right-width:0px;border-bottom-width:0px;border-left-width:0px;border-style:initial;border-color:initial;vertical-align:baseline;border-style:initial;border-color:initial">INTEL: intel 12.1.2 + openmpi 1.6.1 + MKL + intel FFTW / -O2 and -O3 optimization</div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;padding-top:0px;padding-right:0px;padding-bottom:0px;padding-left:0px;border-top-width:0px;border-right-width:0px;border-bottom-width:0px;border-left-width:0px;border-style:initial;border-color:initial;vertical-align:baseline;border-style:initial;border-color:initial">These versions have been compiled either by me or the admins of our cluster. I guess they know what they are doing.</div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;padding-top:0px;padding-right:0px;padding-bottom:0px;padding-left:0px;border-top-width:0px;border-right-width:0px;border-bottom-width:0px;border-left-width:0px;border-style:initial;border-color:initial;vertical-align:baseline;border-style:initial;border-color:initial"><br></div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;padding-top:0px;padding-right:0px;padding-bottom:0px;padding-left:0px;border-top-width:0px;border-right-width:0px;border-bottom-width:0px;border-left-width:0px;border-style:initial;border-color:initial;vertical-align:baseline;border-style:initial;border-color:initial">Here are my findings:</div><div><br></div></div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;padding-top:0px;padding-right:0px;padding-bottom:0px;padding-left:0px;border-top-width:0px;border-right-width:0px;border-bottom-width:0px;border-left-width:0px;border-style:initial;border-color:initial;vertical-align:baseline">- running on 1 CPU (cp2k.sopt) or using only 1 MPI process (cp2k.popt), everything is OK (<i>all versions</i>)</div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;padding-top:0px;padding-right:0px;padding-bottom:0px;padding-left:0px;border-top-width:0px;border-right-width:0px;border-bottom-width:0px;border-left-width:0px;border-style:initial;border-color:initial;vertical-align:baseline">- running on more than 1 CPU everything is OK for <= 2.3 12230. All higher revisions are affected.</div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;padding-top:0px;padding-right:0px;padding-bottom:0px;padding-left:0px;border-top-width:0px;border-right-width:0px;border-bottom-width:0px;border-left-width:0px;border-style:initial;border-color:initial;vertical-align:baseline">- OpenMPI has probably no influence because with the same version (1.6.1), old CP2K revisions are ok, new revisions are not. This would require more testing but where can I download old 2.3 revisions? The svn always gives you the most recent version.</div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;padding-top:0px;padding-right:0px;padding-bottom:0px;padding-left:0px;border-top-width:0px;border-right-width:0px;border-bottom-width:0px;border-left-width:0px;border-style:initial;border-color:initial;vertical-align:baseline">- O2 / O3 optimization tested in the case of the intel compiler: no difference.</div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;padding-top:0px;padding-right:0px;padding-bottom:0px;padding-left:0px;border-top-width:0px;border-right-width:0px;border-bottom-width:0px;border-left-width:0px;border-style:initial;border-color:initial;vertical-align:baseline"><br></div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;padding-top:0px;padding-right:0px;padding-bottom:0px;padding-left:0px;border-top-width:0px;border-right-width:0px;border-bottom-width:0px;border-left-width:0px;border-style:initial;border-color:initial;vertical-align:baseline">So in my understanding, all versions >= 2.3 12230 are affected, when running on more than 1 CPU.</div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;padding-top:0px;padding-right:0px;padding-bottom:0px;padding-left:0px;border-top-width:0px;border-right-width:0px;border-bottom-width:0px;border-left-width:0px;border-style:initial;border-color:initial;vertical-align:baseline"><br></div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;padding-top:0px;padding-right:0px;padding-bottom:0px;padding-left:0px;border-top-width:0px;border-right-width:0px;border-bottom-width:0px;border-left-width:0px;border-style:initial;border-color:initial;vertical-align:baseline">Could you please have a look into this issue or try to reproduce? My input files are attached.</div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;padding-top:0px;padding-right:0px;padding-bottom:0px;padding-left:0px;border-top-width:0px;border-right-width:0px;border-bottom-width:0px;border-left-width:0px;border-style:initial;border-color:initial;vertical-align:baseline"><br></div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;padding-top:0px;padding-right:0px;padding-bottom:0px;padding-left:0px;border-top-width:0px;border-right-width:0px;border-bottom-width:0px;border-left-width:0px;border-style:initial;border-color:initial;vertical-align:baseline">Best regards and thanks for your help,</div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;padding-top:0px;padding-right:0px;padding-bottom:0px;padding-left:0px;border-top-width:0px;border-right-width:0px;border-bottom-width:0px;border-left-width:0px;border-style:initial;border-color:initial;vertical-align:baseline">Raphael</div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;padding-top:0px;padding-right:0px;padding-bottom:0px;padding-left:0px;border-top-width:0px;border-right-width:0px;border-bottom-width:0px;border-left-width:0px;border-style:initial;border-color:initial;vertical-align:baseline"><br></div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;padding-top:0px;padding-right:0px;padding-bottom:0px;padding-left:0px;border-top-width:0px;border-right-width:0px;border-bottom-width:0px;border-left-width:0px;border-style:initial;border-color:initial;vertical-align:baseline"><br></div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;padding-top:0px;padding-right:0px;padding-bottom:0px;padding-left:0px;border-top-width:0px;border-right-width:0px;border-bottom-width:0px;border-left-width:0px;border-style:initial;border-color:initial;vertical-align:baseline"><br></div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;padding-top:0px;padding-right:0px;padding-bottom:0px;padding-left:0px;border-top-width:0px;border-right-width:0px;border-bottom-width:0px;border-left-width:0px;border-style:initial;border-color:initial;vertical-align:baseline"><br></div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;padding-top:0px;padding-right:0px;padding-bottom:0px;padding-left:0px;border-top-width:0px;border-right-width:0px;border-bottom-width:0px;border-left-width:0px;border-style:initial;border-color:initial;vertical-align:baseline"><br></div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;padding-top:0px;padding-right:0px;padding-bottom:0px;padding-left:0px;border-top-width:0px;border-right-width:0px;border-bottom-width:0px;border-left-width:0px;border-style:initial;border-color:initial;vertical-align:baseline"><br></div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;padding-top:0px;padding-right:0px;padding-bottom:0px;padding-left:0px;border-top-width:0px;border-right-width:0px;border-bottom-width:0px;border-left-width:0px;border-style:initial;border-color:initial;vertical-align:baseline"><br></div></blockquote></div></blockquote>