Yambo Community Forum

Dear Daniele sir,

Okay, I will take care of these warnings. shouldn't we choose ibrav = 0 for these calculations?

And I have attached the asked output files with 11 11 1 and 15 15 1 mesh. Thank You

Regards
Sumit Kukreti
PhD Scholar
IIT Jodhpur INDIA

Dear Sumit,

your outputs show indeed a different number of k points as expected: so probably you overlooked something when generating the respective SAVE directories.

Best,
Daniele

Daniele Varsano wrote: ↑Thu May 26, 2022 9:41 am 2) The input I posted is just an example for a run with 16 mpi, you need to adapt to the resources of your run. The product of the CPU assigned for each role needs to match the number of MPI tasks. Note that this is general for yambo and not related at all to the new cutoff and rimW scheme.

e,g for 32 CPU:

Code: Select all

X_and_IO_CPU= "1 1 1 16 2" # [PARALLEL] CPUs for each role
X_and_IO_ROLEs= "q g k c v" # [PARALLEL] CPUs roles (q,g,k,c,v)
DIP_CPU= "1 16 2" # [PARALLEL] CPUs for each role
DIP_ROLEs= "k c v" # [PARALLEL] CPUs roles (k,c,v)
SE_CPU= "1 1 32" # [PARALLEL] CPUs for each role
SE_ROLEs= "q qp b" # [PARALLEL] CPUs roles (q,qp,b)

Here you can find a tutorial on yambo parallel strategies: http://www.yambo-code.org/wiki/index.ph ... strategies

Best,
Daniele

Dear Daniele sir,

I am struggling with the parallel running of GW-BSE calculation. I prepared a GW input file. Then I will do the BSE part.
Can You please confirm my input for parallel execution in G0W0 input file;

X_Threads= 0 # [OPENMP/X] Number of threads for response functions
X_CPU= "1 1 1 16 2" # [PARALLEL] CPUs for each rolei
X_ROLEs= "q g k c v" # [PARALLEL] CPUs roles (q,g,k,c,v)
#X_nCPU_LinAlg_INV= $ncpu # [PARALLEL] CPUs for Linear Algebra
X_Threads= 0 # [OPENMP/X] Number of threads for response functions
DIP_Threads= 0 # [OPENMP/X] Number of threads for dipoles
SE_CPU= "1 1 32" # [PARALLEL] CPUs for each role
SE_ROLEs= "q qp b" # [PARALLEL] CPUs roles (q,qp,b)
SE_Threads= 0

I have tried to use the suggested method in wiki to write a number of cores for running at 32 total CPUs. I would like to run this using the attached slurm script in our HPC.
Is this parallel description also need to be included with slurm script or there can be just mpi command without these tags?


Thank You

Regards
Sumit Kukreti
PhD scholar
IIT Jodhpur INDIA

Dear Sumit,

it is important that the number of CPU used in your script is compatible with the input file (in your case 32).

What is the problem you are facing?
In order to assign the CPU structure, you can add the verbosity -V par in order to have the corresponding variable (actually in the current version I think they should be X_and_IO_CPU and X_and_IO_ROLEs), use the -V par to verify. If you do not assign them by hand Yambo will use the default values anyway.

Please note you are using RIM_W but you do not have specified the RandGvecW variable (see here: http://www.yambo-code.org/wiki/index.php?
title=Accelerating_GW_in_2D_systems).

Best,
Daniele