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General Questions and Answers / abnormally long simulation time for a 2000-gold-atom system using DFTB
« on: May 28, 2021, 19:13 »
Hi, all
I am a new user of QuantumATK, and wanted to test its performance with DFTB.
For a 576-gold-atom system, it takes 90 seconds on my desktop for each SCF cycle with a maximum memory usage of 1.8GB.
While for a 2304-gold-atom system, it takes several hours for each SCF cycle with a maximum memory usage of 14.2 GB.
Because my desktop is equipped with 32GB memory, the memory usage should not be an issue. But this huge difference on simulation time upon a moderate increase of system size is hard to understand.
Enclosed please find my input files for both the 576-atom and 2304-atom systems.
Please let me know if any change is needed on my input file to accelerate the 2304-atom simulation using DFTB.
Thanks.
Hanning
I am a new user of QuantumATK, and wanted to test its performance with DFTB.
For a 576-gold-atom system, it takes 90 seconds on my desktop for each SCF cycle with a maximum memory usage of 1.8GB.
While for a 2304-gold-atom system, it takes several hours for each SCF cycle with a maximum memory usage of 14.2 GB.
Because my desktop is equipped with 32GB memory, the memory usage should not be an issue. But this huge difference on simulation time upon a moderate increase of system size is hard to understand.
Enclosed please find my input files for both the 576-atom and 2304-atom systems.
Please let me know if any change is needed on my input file to accelerate the 2304-atom simulation using DFTB.
Thanks.
Hanning