Yambo Community Forum

Dear YAMBO developers and users,
I was trying to converge the GW calculation with KPOINT mesh. However, the job gets truncated with a higher KPOINT(30x30x1) (Having a KPOINTS of 18x18x1 also have same issue). I am using 128 cores (4 node with 32 processor). The last lines written in the file read so.
[07] Local Exchange-Correlation + Non-Local Fock
================================================

[VXC] Plane waves : 22403
[EXS] Plane waves : 22403

QP @ state[ 1 ] K range: 1 1
QP @ state[ 1 ] b range: 38 39

[FFT-HF/Rho] Mesh size: 25 25 114

Last few lines of LOG file read so (First LOG file)
<05h-35m> P1-c13node15: [PARALLEL Self_Energy for QPs on 1 CPU] Loaded/Total (Percentual):2/2(100%)
<05h-35m> P1-c13node15: [PARALLEL Self_Energy for Q(ibz) on 4 CPU] Loaded/Total (Percentual):23/91(25%)
<05h-35m> P1-c13node15: [PARALLEL Self_Energy for G bands on 32 CPU] Loaded/Total (Percentual):2/39(5%)
<05h-35m> P1-c13node15: [PARALLEL distribution for Wave-Function states] Loaded/Total(Percentual):48/3549(1%)
<05h-35m> P1-c13node15: [FFT-HF/Rho] Mesh size: 25 25 114
I have attached the script file and input files.
Thank you in advance

Dear Ponnappa K. P.,

this is most probably a memory issue.
You can try to better distribute the memory among MPI process by setting:
if it does not solve the problem you can run with less CPUs per node, always assigning most or all the CPUs to "b" role avoiding the "q" role.

Best,

Daniele

Dear Daniele,

Thank you for the response. I tried as per the suggestion but got an error which says (USER parallel structure does not fit the current run parameters. 64 CPU for 39 elements (ROLE is 'b')). When I reduce the b role to 32 I face memory issue.

However reducing EXXRLvcs and VXCLvcs to 0.95 times of its default value solved the problem. I hope reducing this by a small value is resonable. Once again Thank you for the response.

Regards,
Ponnappa K. P.