[CP2K:9772] Re: RAMAN spectrum from AIMD

hut... at chem.uzh.ch hut... at chem.uzh.ch
Mon Dec 4 15:17:21 UTC 2017


the code stops because the number of particles in the input
file and the number of particles read from the reference 
trajectory are not the same (line 1541 in motion/integrator.F)

Please check your settings (input file and reference trajectory).
For further help we would need more information on the different
steps of your simulation.


Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
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CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
From: nju... at gmail.com
Sent by: cp... at googlegroups.com
Date: 12/04/2017 04:06PM
Subject: [CP2K:9772] Re: RAMAN spectrum from AIMD

Dear developers and users,

I’m plaguing with the same problem and it’s
outputting the same error. Could anyone give some advice?

Thank you very much.

在 2017年11月17日星期五 UTC+8下午7:33:13,ION SUCH写道:Dear users and developers,
My name is Ion Such and I am a recent CP2K user. I am interested in getting raman spectra of adsorbed molecules. As an exercise I am following one of the HOWTOs on the cp2k web: "How to calculate infrared and Raman spectra from MD with CP2K and TRAVIS". In my case I am simulating a molecule of  para-nitroaniline in a box.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.
The error in the output file reads 
MD| Molecular Dynamics Protocol  MD| Ensemble Type                                                       REFTRAJ MD| Number of Time Steps                                                   2000 MD| Time Step [fs]                                                         0.50 MD| Temperature [K]                                                      300.00 MD| Temperature tolerance [K]                                              0.00 MD| Print MD information every                                        1 step(s) MD| File type     Print frequency[steps]                             File names MD| Coordinates            1                           polarizability-pos-1.xyz MD| Velocities             1                           polarizability-vel-1.xyz MD| Energies               1                              polarizability-1.ener MD| Dump                   1                           polarizability-1.restart
 ROT| Rotational Analysis Info  ROT| Principal axes and moments of inertia in atomic units: ROT|                                1                 2                 3 ROT| EIGENVALUES            0.853999142E+06   0.406672822E+07   0.491400783E+07 ROT|      X                    -0.022761946      -0.821027156      -0.570435187 ROT|      Y                     0.067435865       0.568022568      -0.820245552 ROT|      Z                     0.997463933      -0.057138175       0.042437378 ROT| Numer of Rotovibrational vectors:     6
 Calculation of degrees of freedom                                                      Number of atoms:        16                                 Number of Intramolecular constraints:         0                                 Number of Intermolecular constraints:         0                                  Invariants(translation + rotations):         3                                                   Degrees of freedom:        45

 Restraints Information                                  Number of Intramolecular restraints:         0                                  Number of Intermolecular restraints:         0 ************************** Velocities initialization ************************** Initial Temperature                                                    300.00 K COM velocity:            0.000000000000     -0.000000000000      0.000000000000 *******************************************************************************

 ******************************************************************************* *   ___                                                                       * *  /   \                                                                      * * [ABORT]                                                                     * *  \___/                             CPASSERT failed                          * *    |                                                                        * *  O/|                                                                        * * /| |                                                                        * * / \                                                motion/integrator.F:1541 * *******************************************************************************

 ===== Routine Calling Stack ===== 
            3 velocity_verlet            2 qs_mol_dyn_low            1 CP2K

The relevant part of the TRAVIS generated input is the following: 


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