[CP2K-user] [CP2K:21578] Runtypes ENERGY_FORCE and MD

[Nauman Hafeez]

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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