QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: dprai on February 21, 2022, 14:11

Title: Problem in bader charge calculations.
Post by: dprai on February 21, 2022, 14:11

Dear experts,

I am trying to run bader charge calculation using PAW method using PW calculator. The atomic configuration consists of 122 atoms.
My mini workstation configuration is attached below. Is there any way to run the program in this workstation configuration? As everytime i try to run the program, all the ram are consumed and the program stops suddenly.

Regards

Title: Re: Problem in bader charge calculations.
Post by: filipr on February 28, 2022, 16:15

It's hard to tell how much memory the calculation will require as it depends on the number of plane waves and the PAW data sets and thus elements and the real space grid size. The log output should show some information about these and you can get a rough estimate of the order of magnitude of the memory.

If you think the maximum memory consumption is less than the available 48 GB then it can still fail due to memory duplication due to parallelization. To duplicate as little memory as possible run with only a few MPI processes more OpenMP threads. For 40 cores I suggest you to run with 4 MPI processes and 10 OpenMP threads per process - and set

Code

processes_per_kpoint=4

(or equal to number of MPI processes), which can also be set in the Calculator Settings window in NanoLab. If that still doesn't work then try 2 MPI processes + 20 OpenMP threads or 1 MPI process + 40 threads. If none of that works you have to reduce the numerical accuracy, i.e. by reducing the PW wave function cutoff.