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<span lang="EN-US" style="margin: 0px;"><font color="#000000" face="等线" size="3">Dear developers and users,</font></span></p><p style="margin: 0px;">
<br></p><p style="margin: 0px;"><span lang="EN-US" style="margin: 0px;"><font color="#000000" face="等线" size="3">I’m plaguing with the same problem and it’s
outputting the same error. Could anyone give some advice?</font></span></p><p style="margin: 0px;">
<br></p><p style="margin: 0px;"><span lang="EN-US" style="margin: 0px; font-family: 等线; font-size: 10.5pt;"><font color="#000000">Thank you very much.</font></span><br><br>在 2017年11月17日星期五 UTC+8下午7:33:13，ION SUCH写道：</p></div><blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Dear users and developers,<div><br></div><div>My name is Ion Such and I am a recent CP2K user. I am interested in getting raman spectra of adsorbed molecules. </div><div>As an exercise I am following one of the HOWTOs on the cp2k web: "<a title="http://www.travis-analyzer.de/files/travis_ir_raman.pdf" style="background-image:none;background-position:initial;background-repeat:initial;outline:none;color:rgb(43,115,183);font-family:Arial,sans-serif;font-size:14px" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fwww.travis-analyzer.de%2Ffiles%2Ftravis_ir_raman.pdf\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNG8BHzAt26PRCs7jy5dDQEFwP9NIA';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fwww.travis-analyzer.de%2Ffiles%2Ftravis_ir_raman.pdf\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNG8BHzAt26PRCs7jy5dDQEFwP9NIA';return true;" href="http://www.travis-analyzer.de/files/travis_ir_raman.pdf" target="_blank" rel="nofollow">How to calculate infrared and Raman spectra from MD</a><span style="color:rgb(51,51,51);font-family:Arial,sans-serif;font-size:14px"> with CP2K and </span><a title="http://www.travis-analyzer.de/" style="background-image:none;background-position:initial;background-repeat:initial;outline:none;color:rgb(43,115,183);font-family:Arial,sans-serif;font-size:14px" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fwww.travis-analyzer.de%2F\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFt3M52abMqHvW_HGi8wWUZTBVs-g';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fwww.travis-analyzer.de%2F\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFt3M52abMqHvW_HGi8wWUZTBVs-g';return true;" href="http://www.travis-analyzer.de/" target="_blank" rel="nofollow">TRAVIS</a><font color="#333333" face="Arial, sans-serif"><span style="font-size:14px">". In my case I am simulating a molecule of para-nitroaniline in a box.</span></font></div><div><font color="#333333" face="Arial, sans-serif"><span style="font-size:14px">At the time of writing I have made the first Molecular Dynamics run and have obtained the infrared spectrum and a cp2k input file for the calculation of the polarizabilities by using TRAVIS but I run into an error when trying to execute the polarizabilities calculation that I don't understand and need some help to go ahead.</span></font></div><div><font color="#333333" face="Arial, sans-serif"><span style="font-size:14px"><br></span></font></div><div><font color="#333333" face="Arial, sans-serif"><span style="font-size:14px">The error in the output file reads </span></font></div><div><font color="#333333" face="Arial, sans-serif"><span style="font-size:14px"><br></span></font></div><div><div>MD| Molecular Dynamics Protocol </div><div> MD| Ensemble Type REFTRAJ</div><div> MD| Number of Time Steps 2000</div><div> MD| Time Step [fs] 0.50</div><div> MD| Temperature [K] 300.00</div><div> MD| Temperature tolerance [K] 0.00</div><div> MD| Print MD information every 1 step(s)</div><div> MD| File type Print frequency[steps] File names</div><div> MD| Coordinates 1 <a onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fpolarizability-pos-1.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNF6GU56AGZ6B7slUQ1tcNMKn8F9ZQ';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fpolarizability-pos-1.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNF6GU56AGZ6B7slUQ1tcNMKn8F9ZQ';return true;" href="http://polarizability-pos-1.xyz" target="_blank" rel="nofollow">polarizability-pos-1.xyz</a></div><div> MD| Velocities 1 <a onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fpolarizability-vel-1.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNE_BLJGBGOvG4G779F1DyV5FIBlEA';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fpolarizability-vel-1.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNE_BLJGBGOvG4G779F1DyV5FIBlEA';return true;" href="http://polarizability-vel-1.xyz" target="_blank" rel="nofollow">polarizability-vel-1.xyz</a></div><div> MD| Energies 1 polarizability-1.ener</div><div> MD| Dump 1 polarizability-1.restart</div><div><br></div><div> ROT| Rotational Analysis Info </div><div> ROT| Principal axes and moments of inertia in atomic units:</div><div> ROT| 1 2 3</div><div> ROT| EIGENVALUES 0.853999142E+06 0.406672822E+07 0.491400783E+07</div><div> ROT| X -0.022761946 -0.821027156 -0.570435187</div><div> ROT| Y 0.067435865 0.568022568 -0.820245552</div><div> ROT| Z 0.997463933 -0.057138175 0.042437378</div><div> ROT| Numer of Rotovibrational vectors: 6</div><div><br></div><div> Calculation of degrees of freedom</div><div> Number of atoms: 16</div><div> Number of Intramolecular constraints: 0</div><div> Number of Intermolecular constraints: 0</div><div> Invariants(translation + rotations): 3</div><div> Degrees of freedom: 45</div><div><br></div><div><br></div><div> Restraints Information</div><div> Number of Intramolecular restraints: 0</div><div> Number of Intermolecular restraints: 0</div><div> ************************** Velocities initialization **************************</div><div> Initial Temperature 300.00 K</div><div> COM velocity: 0.000000000000 -0.000000000000 0.000000000000</div><div> *****************************<wbr>******************************<wbr>********************</div><div><br></div><div><br></div><div> *****************************<wbr>******************************<wbr>********************</div><div> * ___ *</div><div> * / \ *</div><div> * [ABORT] *</div><div> * \___/ CPASSERT failed *</div><div> * | *</div><div> * O/| *</div><div> * /| | *</div><div> * / \ motion/integrator.F:1541 *</div><div> *****************************<wbr>******************************<wbr>********************</div><div><br></div><div><br></div><div> ===== Routine Calling Stack ===== </div><div><br></div><div> 3 velocity_verlet</div><div> 2 qs_mol_dyn_low</div><div> 1 CP2K</div></div><div><br></div><div><br></div><div><br></div><div><br></div><div><font color="#333333" face="Arial, sans-serif"><span style="font-size:14px">The relevant part of the TRAVIS generated input is the following: </span></font></div><div><br></div><div><font color="#333333" face="Arial, sans-serif"><div><span style="font-size:14px">&MOTION</span></div><div><span style="font-size:14px"> &MD</span></div><div><span style="font-size:14px"> ENSEMBLE REFTRAJ</span></div><div><span style="font-size:14px"> STEPS 2000</span></div><div><span style="font-size:14px"> TIMESTEP 0.500000</span></div><div><span style="font-size:14px"> &REFTRAJ</span></div><div><span style="font-size:14px"> EVAL_ENERGY_FORCES</span></div><div><span style="font-size:14px"> TRAJ_FILE_NAME <a onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fpolarizability_reftraj.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFcfKtN3lfL_F4cVAioM0hGkKsOlA';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fpolarizability_reftraj.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFcfKtN3lfL_F4cVAioM0hGkKsOlA';return true;" href="http://polarizability_reftraj.xyz" target="_blank" rel="nofollow">polarizability_reftraj.xyz</a></span></div><div><span style="font-size:14px"> LAST_SNAPSHOT 2001</span></div><div><span style="font-size:14px"> STRIDE 1</span></div><div><span style="font-size:14px"> &END REFTRAJ</span></div><div><span style="font-size:14px"> &END MD</span></div><div><span style="font-size:14px"> &PRINT</span></div><div><span style="font-size:14px"> &RESTART</span></div><div><span style="font-size:14px"> &EACH</span></div><div><span style="font-size:14px"> MD 1</span></div><div><span style="font-size:14px"> &END EACH</span></div><div><span style="font-size:14px"> &END RESTART</span></div><div><span style="font-size:14px"> &END PRINT</span></div><div><span style="font-size:14px">&END MOTION</span></div><div><span style="font-size:14px"><br></span></div><div><span style="font-size:14px">THANKS</span></div><div><span style="font-size:14px"><br></span></div><div><span style="font-size:14px">Ion</span></div><div style="font-size:14px"><br></div></font></div></div></blockquote></div>