Hello.

I am a beginner in DFT calculation.

But, I want to be an expertise in DFT calculation.

Here is the thing that I faced with a problem using materials studio 2024

first, Calculating Dynamic using DMOL3

I have quite a big computing system. (ex., more than 2000core/ 20TB for ram)

so, I like to do calculations for pretty big models.

Here is the thing.

I have run geometry optimization on around 300 atoms/unit cell using DMOL3, and then I have run dynamic with 512core.

But the system was filed to do the calculation with a message of SIGSEGVE, segmentation fault.

I have tried various dydnamic calculations of dmol3 to understand the error message. then I came to the guess that DMOL3 does not support for parallel computation on DYNAMIC CALCULATION.  however, there is no problem dynamic calculation of castep with parallel computation.

Please, give me an answer. whether DYNAMIC CALCULATION OF DMOL3 does support parallel computation(multi-node) or not.

Second, Calculating Dynamic using CASTEP.

As mentioned above, I want to do Quantum dynamics on a system that is composed of 300 atoms/unit cell ( only molecules)

Is it fine to do dynamic with CASTEP on the molecules system.?? 

As I heard from some people, CASTEP is for a solid system, and DMOL3 for a molecule system.

so, I am not sure about running the dynamic calculation with CASTEP on the molecule system.

please, give me advice on my situation.

Thank you in advance.