Parallel G0W0 calculation

Concerns any physical issues arising during the setup step (-i option). This includes problems with symmetries, k/q-point sets, and so on. For technical problems (running in parallel, etc), refer to the Technical forum.

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Sumit
Posts: 20
Joined: Wed Jun 09, 2021 12:10 pm

Parallel G0W0 calculation

Post by Sumit » Thu Jun 02, 2022 2:23 pm

Dear Developers,

I have been trying to run GW calculations parallel to 32 cores. I have submitted the job using slurm. But I am getting issues like
MPI startup(): PMI server not found. Please set the I_MPI_PMI_LIBRARY variable if it is not a singleton case.

I used below lines in GW.in file
PAR_def_mode= "balenced" # [PARALLEL] Default distribution mode ("balanced"/"memory"/"workload")
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"

Now how can I check job status? What wrong is happening with this process?
Kindly suggest me.

Thank You

Regards
Sumit kukreti
Ph.D. scholar
IIT Jodhpur INDIA

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Daniele Varsano
Posts: 3773
Joined: Tue Mar 17, 2009 2:23 pm
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Re: Parallel G0W0 calculation

Post by Daniele Varsano » Mon Jun 06, 2022 5:13 pm

Dear Sumit,
from the error you get it seems there is some problem in the environment.

1) Check that all the relevant modules are loaded (the ones you used to compile the code).
2) Check that the mpirun (mpiexec) you are using is the correct one, ie the one from the MPI you used to compile the code.

Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

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