<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 href="http://www.travis-analyzer.de/files/travis_ir_raman.pdf" class="urlextern" target="_blank" title="http://www.travis-analyzer.de/files/travis_ir_raman.pdf" rel="nofollow noopener" style="background-image: none; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial; outline: none; text-decoration-line: underline; color: rgb(43, 115, 183); font-family: Arial, sans-serif; font-size: 14px;">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 href="http://www.travis-analyzer.de/" class="urlextern" target="_blank" title="http://www.travis-analyzer.de/" rel="nofollow noopener" style="background-image: none; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial; outline: none; color: rgb(43, 115, 183); font-family: Arial, sans-serif; font-size: 14px;">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 polarizability-pos-1.xyz</div><div> MD| Velocities 1 polarizability-vel-1.xyz</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> *******************************************************************************</div><div><br></div><div><br></div><div> *******************************************************************************</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> *******************************************************************************</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 style=""><span style="font-size: 14px;">&MOTION</span></div><div style=""><span style="font-size: 14px;"> &MD</span></div><div style=""><span style="font-size: 14px;"> ENSEMBLE REFTRAJ</span></div><div style=""><span style="font-size: 14px;"> STEPS 2000</span></div><div style=""><span style="font-size: 14px;"> TIMESTEP 0.500000</span></div><div style=""><span style="font-size: 14px;"> &REFTRAJ</span></div><div style=""><span style="font-size: 14px;"> EVAL_ENERGY_FORCES</span></div><div style=""><span style="font-size: 14px;"> TRAJ_FILE_NAME polarizability_reftraj.xyz</span></div><div style=""><span style="font-size: 14px;"> LAST_SNAPSHOT 2001</span></div><div style=""><span style="font-size: 14px;"> STRIDE 1</span></div><div style=""><span style="font-size: 14px;"> &END REFTRAJ</span></div><div style=""><span style="font-size: 14px;"> &END MD</span></div><div style=""><span style="font-size: 14px;"> &PRINT</span></div><div style=""><span style="font-size: 14px;"> &RESTART</span></div><div style=""><span style="font-size: 14px;"> &EACH</span></div><div style=""><span style="font-size: 14px;"> MD 1</span></div><div style=""><span style="font-size: 14px;"> &END EACH</span></div><div style=""><span style="font-size: 14px;"> &END RESTART</span></div><div style=""><span style="font-size: 14px;"> &END PRINT</span></div><div style=""><span style="font-size: 14px;">&END MOTION</span></div><div style=""><span style="font-size: 14px;"><br></span></div><div style=""><span style="font-size: 14px;">THANKS</span></div><div style=""><span style="font-size: 14px;"><br></span></div><div style=""><span style="font-size: 14px;">Ion</span></div><div style="font-size: 14px;"><br></div></font></div></div>