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 <[email protected]>
To: PWSCF Forum <[email protected]>
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 [email protected] 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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