[Pw_forum] Compiling QE 6.1 with Intel

[Ari P Seitsonen]

Dear Carlo,

   I do not have direct experience nor with QE, but I have seen this from 
another code:

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Date: Fri, 27 Jan 2017 14:37:06 +0000
From: Iain Bethune <i.bethune at epcc.ed.ac.uk>
Reply-To: cp2k at googlegroups.com
To: cp2k at googlegroups.com
Subject: Re: [CP2K:8598] error in qs_ks_methods.F depending on number of cores (intel compiler)

Further to what I reported this morning, I found that the MKL release 2017.1.132 is buggy.  I was able to get a successful build using the compiler from the 2017.1.132 release and MKL from the previous (2017.0.098) release.
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   Personally I had similar issues (again with CP2K), but I do not remember 
if it was with exactly that version; in any case I reverted from Intel 
v2017 to v2017 and I was able to run the code.

   Maybe not very useful, but... I would try with 'gfortran' (and OpenMPI, 
if possible).

     Greetings,

        apsi

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   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
     Ecole Normale Supérieure (ENS), Département de Chimie, Paris
     Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935


On Fri, 17 Mar 2017, Carlo Nervi wrote:

> 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/
> 
>