Hi developers,
Recently, I've just started to use FLEUR and I found some problem related to the MPI.
During parallel calculations, when I calculated using 16 cores from one node (16 total cores), SCF calculations (structural optimization) were performed without errors.
However, when I calculated using 32 cores from 2 nodes, the following errors were found.
**************juDFT-Error*****************
Error message: Creation of BLACS descriptor failed
Error from PE:8/32
Other PEs with error messages:
9-Creation of BLACS descriptor failed
10-Creation of BLACS descriptor failed
11-Creation of BLACS descriptor failed
12-Creation of BLACS descriptor failed
13-Creation of BLACS descriptor failed
14-Creation of BLACS descriptor failed
15-Creation of BLACS descriptor failed
24-Creation of BLACS descriptor failed
25-Creation of BLACS descriptor failed
26-Creation of BLACS descriptor failed
27-Creation of BLACS descriptor failed
28-Creation of BLACS descriptor failed
29-Creation of BLACS descriptor failed
30-Creation of BLACS descriptor failed
31-Creation of BLACS descriptor failed
*****************************************
I found that these errors were from \types\types_mpimat.F90 and
especially, when the variable "myrowssca" becomes zero,
the error "DESCINIT parameter number 9 had an illegal value" came from the descinit subroutine.
I also inferred that, probably the value of "l_2d" had a problem on line 540 in \types\types_mpimat.F90 file.
I used FLEUR MaX Release 5 of Version 32 and the configuration options were CC=mpiicc F90=mpiifort FC=mpiifort MPIF90=mpiifort.
My "inp.xml", "out.xml", and "error" files are attached and thank you for reading.
-Byeonghyeon
P.S. Interestingly, after doing structural optimization with 16 cores from 1 node successfully,
there was not any problem with calculating band structure with using 32 cores from 2 node.