[CP2K:9772] Re: RAMAN spectrum from AIMD

[hut... at chem.uzh.ch]

Hi

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.

regards

Juerg
--------------------------------------------------------------
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
Winterthurerstrasse 190
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: 
&MOTION &MD  ENSEMBLE REFTRAJ  STEPS 2000  TIMESTEP 0.500000  &REFTRAJ   EVAL_ENERGY_FORCES   TRAJ_FILE_NAME polarizability_reftraj.xyz    LAST_SNAPSHOT 2001    STRIDE 1  &END REFTRAJ &END MD &PRINT  &RESTART   &EACH    MD 1   &END EACH  &END RESTART &END PRINT&END MOTION
THANKS
Ion




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