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
bug of state.F90 ? [SOLVED]
Moderator: bguster
Re: bug of state.F90 ? [SOLVED]
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
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