[CP2K:10115] Re: cp2k hangs with large system

Fernan Saiz fsai... at gmail.com
Wed Mar 21 13:22:49 UTC 2018

Dear Alfio,
2) The log.out file was written using the Intel Compilers (MPI and MKL).
Please find attached file a new log.out_openmpi, which was built with
libxsmm where I show the times that are ridiculous long. When the cp2k
version compiled with Intel runs fine, these times are between 6 and 10
seconds, whereas with openmpi they are between 28 and 76 seconds, even if I
increase the number of cores.

I also attached my arch file used for openmpi.

Best regards,

- Fernan

On Wed, Mar 21, 2018 at 10:57 AM, Alfio Lazzaro <alfio.... at gmail.com>

> Dear Fernan,
> we are working on making a list of supported compilers for CP2K (see
> https://www.cp2k.org/dev:compiler_support ).
> Now, I'm confused about your findings:
> 1) "CRAY compilers on the UK's ARCHER supercomputer" ==> Do they really
> compile CP2K with the Cray CCE compiler? This is somehow surprising to me
> since we found that CCE is broken...
> 2) "I have compiled cp2k with gcc and openmpi modules, but my code is much
> slower than that built with Intel Compilers" ==> This is strange too. I see
> that you are not using libxsmm, i.e.
> DBCSR| Multiplication driver
>                 BLAS
> Libxsmm will give a much better performance. Where is BLAS coming from?
> MKL for GCC and Intel compilations? Could you elaborate a bit more on this
> comparison?
> 3) Before any production run, it would be a good idea to test the CP2K
> installation. Have you executed the regtests? (https://www.cp2k.
> org/dev:regtesting )
> Best regards,
> Alfio
> Il giorno mercoledì 21 marzo 2018 03:31:29 UTC+1, Wei Lai ha scritto:
>> Were you using Intel compilers with OpenMPI or MVAPICH?  I had the same
>> issue.  Switching to Intel MPI solved the problem.
>> Wei
>> On Monday, March 19, 2018 at 2:35:35 PM UTC-4, Fernan Saiz wrote:
>>> Dear All,
>>> I have been experiencing a problem with cp2k for large systems of around
>>> 1,000 atoms, in which this code prints no data at the beginning of SCF
>>> cycle as shown in the attached file log.out. I am using a cp2k version
>>> compiled with Intel compilers 2017 at my institution's HPC systems. It is
>>> strange to me that sometimes cp2k runs fine with a different set of nuclei
>>> positions while keeping untouched the rest of the parameters. However, I
>>> need to restart my run (see ape-water.inp) to continue with the NVT
>>> simulation for several ps. It also strikes me that I have never faced this
>>> problem when using a version built with CRAY compilers on the UK's ARCHER
>>> supercomputer. As an alternative, I have compiled cp2k with gcc and openmpi
>>> modules (I received your helped in this forum a few days ago for this
>>> compilation), but my code is much slower than that built with Intel
>>> Compilers, which makes it not suitable for my purposes. I have also played
>>> with the OpenMP vs MPI load in the PBS file, but I got no luck. Therefore,
>>> I would really appreciate some advice on how to correct this problem, if
>>> possible.
>>> Best regards,
>>>  - Fernan Saiz, PhD
>>> Department of Chemistry
>>> Imperial College London
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