D Matrix Error Vibrational Analysis

Natalie Austin natalie... at gmail.com
Wed Dec 30 23:44:40 CET 2015



*Hello,*

*I've been trying to run vibrational analysis calculations on a neutral and 
charged co2 molecule in CP2K. The negatively charged CO2 runs but for the 
neutral system (which uses the same input file with the exception of the 
CHARGE and coordinates file) I get the following error:*


*** 00:57:07 ERRORL2 in vibrational_analysis:build_D_matrix processor 0 *** 
*** :: err=-300 condition FAILED at line 686 ***

===== Routine Calling Stack ===== 

        2 build_D_matrix
        1 CP2K

CP2K| condition FAILED at line 686
CP2K| Abnormal program termination, stopped by process number 0 

MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD with 
errorcode 1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. You may 
or may not see output from other processes, depending on
exactly when Open MPI kills them. 

CP2K| condition FAILED at line 686 CP2K| Abnormal program termination, 
stopped by process number 5 CP2K| condition FAILED at line 686


*There isn't a significant difference in the final coordinates of the 
charged and neutral co2 molecules. I'm not quite sure how this error 
occurred. Any comments on this will be appreciated. I've attached the 
output files for both the neutral and charged as well as their input 
files. *


*Thanks,*

*Natalie*
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