Re: Incomplete and/or broken PPA/Static diel. func. in G0W0

[rnanune]

Dear Daniele,

When I restart a G0W0 calculation from a previous unfinished run, I am getting the error:
"forrtl: severe (64): input conversion error, unit 81, file /scratch2/scratchdirs/rnangune/PbI3/PbI3.save/./RESTART/db.QP_SAVE"

In the RESTART directory, I see that the file "db.QP_SAVE" contains the text:

Restart file for YAMBO 03.04.01 -- revision 3187

YAMBO@nid01493 x 240 CPUs * 01/07/2015 09:21

Section Completed ****** . To reach ******

There is not much in this file. Would you be able to tell if the file "db.QP_SAVE" is complete or corrupted?

Thanks,
Ravindra Nanguneri
Department of Chemistry & Biochemistry
University of Notre Dame
251 Nieuwland Science Hall, Notre Dame, IN 46556
USA

[Daniele Varsano]

Dear Ravindra,

There is not much in this file. Would you be able to tell if the file "db.QP_SAVE" is complete or corrupted?

The file indeed contains the number of completed section and the total sections to reach. The problem here is that you have a very huge number and the integer went out of format.
What you can do is to change the format in
./src/io/Fragments_Restart.F

Code: Select all

...
 70    local_string=date_and_time_string()
 71    write (81,'(/2x,a)') trim(local_string)
 72    write (81,'(/2x,2(a,i6,1x))') 'Section Completed ',current_fragment,'. To reach ',fragments_todo
 73    close(81)

....

and here:

Code: Select all

...
 open(unit=81,file=trim(restart_file))
 82      read (81,'(/////2x,a,i6)') local_string(:18),io_restart_point(ID)
 83      close(81)
...

change the number of integer, for instance from i6 to i8. And next recompile the code.
Unfortunately the information you calculated till now are lost.
Best,
Daniele

[rnanune]

Dear Daniele,

I modified the Fortran output formating in the Fragments_Restart.F to print out more digits of the complete and "to reach" sections of the ./RESTART/db.QP_SAVE file. Now if I redo the G0W0, should I first delete the ./RESTART/db.QP_SAVE and the ./SAVE/ndb.QP files?

Thanks,
Ravindra Nanguneri
Department of Chemistry & Biochemistry
University of Notre Dame
251 Nieuwland Science Hall, Notre Dame, IN 46556
USA

[Daniele Varsano]

Dear Ravindra,
yes, you need to restart your run from scratch, otherwise the code will read the restart containing the **** and crash again. Note you need to modify both the read and write instructions.
Best,
Daniele