Job teminated when considering higher KPOINTS

[Ponnappa]

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

input.txt

script.txt

[Daniele Varsano]

Dear Ponnappa K. P.,

this is most probably a memory issue.
You can try to better distribute the memory among MPI process by setting:

Code: Select all

SE_CPU= "1 2 64"                       # [PARALLEL] CPUs for each role
SE_ROLEs= "q, qp, b"  

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

[Ponnappa]

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.