[Pw_forum] Compiling QE 6.1 with Intel

[Mahmoud Payami Shabestari]

Dear Carlo,
I have some similar experience with qe-5.4.0 compiled with Intel_11.1. When 
I use the command: "mpirun --hostfile myhosts -np 16 pw.x -nk 2 -inp 
file.in", it successfully converges, but running the same input with "mpirun 
--hostfile myhosts -np 32 pw.x -nk 4 -inp file.in" fails to converge. I have 
32 k points that is consistent with both commands.

Bests,
Mahmoud 

-----Original Message-----
From: Carlo Nervi <carlo.nervi at unito.it>
To: PWSCF Forum <pw_forum at pwscf.org>
Date: Fri, 17 Mar 2017 20:52:43 +0100
Subject: [Pw_forum] Compiling QE 6.1 with Intel

Dear QE community,
a colleague of mine is using Intel compiler and libraries to compile QE 6.1.
We used

compilers_and_libraries_2017.1.132
and
parallel_studio_xe_2017.1.043

I got apparently normal results using "mpirun -np 21", but very different 
results using "mpirun -np 21 -nk 7", and relevant longer time of 
calculations.
I suspect there is something wrong with libraries or mpi.
Before to dig more deep in the debugging, do anybody is aware of any 
inconsistencies/anomalies using the mentioned compiler/libraries?

We are using also docker...

Thank you,
Carlo

--
------------------------------------------------------------
Prof. Carlo Nervi carlo.nervi at unito.it  Tel:+39 0116707507/8
Fax: +39 0116707855      -      Dipartimento di Chimica, via
P. Giuria 7, 10125 Torino, Italy.    http://lem.ch.unito.it/
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