GW calculation error

[Akash]

Dear Developers,

I am trying to compute the GW band structure for Bilayer Graphene containing 288 electrons. My machine contains 250 GB of memory. But, the problem is yambo is running with full memory usage, I have reduced my bands range also, even then the code is stopping without any error. Please suggest me some solution.

I have attached input and output files.
Regards

[Daniele Varsano]

Dear Akash,

it could be useful to have a look at the log files, in particular if the code has been compiled using the flag --enable-memory-profile .
Anyway, you can try to split your calculation in different runs, e.g.:

Code: Select all

%QPkrange                      # # [GW] QP generalized Kpoint/Band indices
1|20|93|95|
%

next

Code: Select all

%QPkrange                      # # [GW] QP generalized Kpoint/Band indices
1|20|96|99|
%

and then merge the QP databases using ypp or yambo-py.

You can also try to optimize the parallelization strategy setting distributing the load among processor adding in the input file:

Code: Select all

SE_CPU= " 1 1 24"       # [PARALLEL] CPUs for each role
SE_ROLEs= "q qp b"         # [PARALLEL] CPUs roles (q,qp,b)
SE_Threads=  0    

Best,
Daniele

[Akash]

Dear Danele,

Thank you for suggesting. I will try to work out your suggestion.

Regards