cp2k hangs with large system

Wei Lai wei.w... at gmail.com
Wed Mar 21 02:31:29 UTC 2018

Were you using Intel compilers with OpenMPI or MVAPICH?  I had the same 
issue.  Switching to Intel MPI solved the problem.


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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