cp2k hangs with large system

[Fernan Saiz]

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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