No of atoms and simulation-reg

[GJK]

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

[Nordland]

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.

[Anders Blom]

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.

[GJK]

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

[Umberto Martinez]

all the tutorials are listed in the Tutorials section of the website:
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


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