QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: GJK on March 3, 2014, 18:37

Title: No of atoms and simulation-reg
Post by: GJK on March 3, 2014, 18:37

Hi all,

From my first basic conversations with Mr.Anders Blom Its clear that we can run a simulation of 1000 atoms on 1GB memory in a laptop.

In our lab when I shooted the simulation of a device with 4 core processor in one of the four parallel nodes I am getting Buzz error and the work is cut off not completely and running on 2 cores.Kindly help me to recover this problem.

Should I constraint to the number of atoms?

Thanks in advance

Title: Re: No of atoms and simulation-reg
Post by: Nordland on March 3, 2014, 23:19

The number of atoms matters for the calculation size, but so does other things, try to play around with the tutorial and see how the performance is of your machine.

Title: Re: No of atoms and simulation-reg
Post by: Anders Blom on March 4, 2014, 13:46

The number of atoms is not the relevant measure, really. 1000 Au atoms with DZP basis set is very different from 1000 C atoms with SZP basis set. You can estimate the memory needed for a calculation (there is a mini-tutorial on this), that the first step, and then also if you have problems with memory, make sure not to put more than 1 MPI process / node.

Title: Re: No of atoms and simulation-reg
Post by: GJK on March 4, 2014, 18:43

Thank you Mr.Anders.Can u provide me the tutorial link for memory requirements?

Title: Re: No of atoms and simulation-reg
Post by: Umberto Martinez on March 4, 2014, 20:33

all the tutorials are listed in the Tutorials section of the website:
http://quantumwise.com/publications/tutorials (http://quantumwise.com/publications/tutorials)
mini-, longer, builder tutorials, ecc ecc.. all you may need.
A useful link is also the Manuals page: http://quantumwise.com/manuals (http://quantumwise.com/manuals)


You are looking for the "Estimating the memory usage for a calculation" mini-tutorial.