bug of state.F90 ?  [SOLVED]

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wxiaom86
Posts: 14
Joined: Tue Nov 29, 2016 6:28 pm

bug of state.F90 ?

Post by wxiaom86 » Sat Jan 14, 2017 4:17 pm

When I am doing nscf to get the wave function for a large number of bands, I came across the following error. So what does it mean and how to solve it?

--------------------------
--- !BUG
src_file: gstate.F90
src_line: 615



mpi_rank: 0
message: |
Error: overflow of mcg integer for size of the full wf. Recompile with large int or reduce system size
...

Action : contact ABINIT group.
Action : contact ABINIT group.



leave_new: decision taken to exit ...
application called MPI_Abort(MPI_COMM_WORLD, 13) - process 0
[unset]: write_line error; fd=-1 buf=:cmd=abort exitcode=13
:
system msg for write_line failure : Bad file descriptor

--------------------------------

Best,
Xiaoming Wang
University of Toledo

Jordan
Posts: 282
Joined: Tue May 07, 2013 9:47 am

Re: bug of state.F90 ?  [SOLVED]

Post by Jordan » Mon Jan 23, 2017 8:34 am

It means the total number of wave function coefficients is larger than the maximal value you can store in a "int" type,
Namely, number of kpt*number of bands*number of spinors * number of plane waves is larger than 2^32-1
To handle such a calculation, you can
1) Recompile to user 64bit int (long int)
2) parallelize over kpt/band/planewaves to share the memory : see paral_kgb and autoparal variables

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