[Pw_forum] Compiling QE 6.1 with Intel

[Ye Luo]

Not sure if it will help your issue but Intel 17 update 2 (2017.2.174) is
available.
Ye

===================
Ye Luo, Ph.D.
Leadership Computing Facility
Argonne National Laboratory

2017-03-17 15:03 GMT-05:00 Ari P Seitsonen <Ari.P.Seitsonen at iki.fi>:

>
> Dear Carlo,
>
>   I do not have direct experience nor with QE, but I have seen this from
> another code:
>
> --------------------------------------------------------------------------
> 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.
> --------------------------------------------------------------------------
>
>   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
>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=
> -=*=-=*=-=*=-=*=-
>   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/
>>
>>
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