[CP2K-user] [CP2K:21580] Re: Runtypes ENERGY_FORCE and MD

[Marcella Iannuzzi]

Hi Neuman, 

The SCF of the MD run did not even start, according to the output you 
posted. This is not a convergence problem.
Most probably this is a memory issue, but it is hard to tell with these 
information. 
Regards
Marcella

On Wednesday, June 25, 2025 at 5:25:07 PM UTC+2 hafeez... at gmail.com wrote:

> Dear CP2K developers and group, 
>
> I have a system of two ions (Na+ and Cl-) in water, the total number of 
> atoms are ~2,500. I run this system using 48 cpu nodes and 256g of memory. 
> I've constructed the basis sets and pseudopotentials for the ions myself. 
> My goal is to run an MD simulation. When I run the system for energy and 
> forces the SCF converges very well simply using the OT setup with (mostly) 
> default setting. When I switch to MD, I get an segmentation fault error.
>
> The MD ENSEMBLE I use is NVT with TIMESTEP of 0.5 fs, and TEMPERATURE of 
> 300. I have tried changing the ENERGY_GAP to 0.1, choosing MINIMIZER as 
> CG and LINESEARCH as GOLD in OT settings, but system either doesn't 
> converge or I get the core dump error (Segmentation fault - invalid 
> memory reference). 
>
> I was wondering how does the system converges with ENERGY_FORCE and not 
> with MD - is it that the system is not duly optimized? Or choice of my 
> basis set/pseudopotentials? I'm attaching the input script files for the MD 
> I tried and the output log.
>
> Any help or guidance will be much appreciated. Thank you in advance. 
>
> Best,
> Nauman
>

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