[Q-e-developers] [SUSPECT ATTACHMENT REMOVED] GW approximation: execution error in parallel mode

Saiz, Fernan f.saiz-poyatos at imperial.ac.uk
Mon Nov 13 12:54:17 CET 2017


Dear QE developers,
I have downloaded via git the version 6.2 of Quantum Espresso to run 
GW-approximation calculations with a test case for silicon. My version 
is compiled with intel suite and mpi compilers as shown in the file 
qe_parallel_cx1.pbs compressed in the attached file.

Unfortunately, I am getting the following MPI-related error at the end 
of the execution of the pw4gww.x command as you might see in the file 
./pw4gww/log.out:

/rank 19 in job 1  cx1-132-1-7_41723   caused collective abort of all 
ranks//
//  exit status of rank 19: return code 0//
//rank 16 in job 1  cx1-132-1-7_41723   caused collective abort of all 
ranks//
//  exit status of rank 16: return code 0//
//rank 10 in job 1  cx1-132-1-7_41723   caused collective abort of all 
ranks//
//  exit status of rank 10: return code 0/

As the serial version runs fine and I find with the same error in a 
different unix machine, I wonder if this problem has to do with a 
possible bug in the code or a I should recompile the code with different 
options or compilers. A quick test on your side could shed some light on 
this problem.

In addition, the execution of the serial version of the command gww.x is 
taking a long time, looking to me that is hanging. Is this normal? Or 
should I recompile the code with different compilers?

Best regards,
- Fernan

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