errors when calculate the electron density data with cp2k

[董济超]

Dear all,

 

When I finished AIMD simulations, I want to calculate the electron density data from the md trajectory.

However, there is an error appears as follows in the "log" file:

********************************************

 *** ERROR in open_file (MODULE cp_files) ***
 ********************************************

 *** Attempt to re-open the existing file <PropOx-pos-1.xyz> with the       ***
 *** modified ACTION attribute WRITE. The current ACTION attribute is READ. *** 

  *** Program stopped at line number 396 of MODULE cp_files ***
 
  ===== Routine Calling Stack =====

            5 write_trajectory
            4 md_write_output
            3 md_output
            2 qs_mol_dyn_low
            1 CP2K

Could anyone know how to fix this problem?

If you know how,please show me. It would be very helpful and thank you very much!

[Akshay Malik]

Please change the project name as it is attempting to re-open the existing file <PropOx-pos-1.xyz> with the modified ACTION attribute WRITE. The current ACTION attribute is READ.

Try this,

&GLOBAL

  PROJECT PropOx-1
  RUN_TYPE MD
  PRINT_LEVEL LOW
  FFTW_PLAN_TYPE EXHAUSTIVE
&END GLOBAL

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