cp2k hangs with large system

[Alfio Lazzaro]

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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