Exciton distribution

[fxm1]

Dear developers,
I encountered a Segmentation fault error (as shown in the picture) when executing the post-processing of exciton distribution using lumen-2.1.0-sp-omp and lumen-2.0.1-sp-omp:
~/codes/lumen-2.0.1-sp-omp/bin/ypp -e w -J GW-final -v all
However, it can be executed successfully when using yambo-5.3.0-sp-omp. What is the reason for this, and how should I solve it?
Looking forward to your reply! Thank you!
xiaomeng

[Davide]

Dear Xiaomeng,
the code for plotting the exciton wave-fnuctions has been strongly optimized in the lumen fork.

1) It might be that, by doing so, an OpenMP bug has been introduced.
Can you try to run on a single thread? Just run this in your terminal, before executing ypp

Code: Select all

export OMP_NUM_THREADS=1

It might be faster than 5.3 in multi-thread mode anyway.
Please, let us know if this works.

2) The other option I see, is that in lumen ypp is using a bit more memory, and the seg-fault is due to memory.
If this is the case, please try the bug-fixes of the lumen fork. I've just introduced a memory optimization commit.

Best,
D.

[fxm1]

Dear davide
I followed your instructions: first entered export OMP_NUM_THREADS=1, then ran the command ~/codes/lumen-2.1.0-sp-omp/bin/ypp -F ypp.in -J GW-final, and the exciton distribution plot was generated successfully.
Thank you very much for your guidance.
Xiao meng

[Davide]

Nice. Could you also try the bug-fixes with 96 threads?

Best,
D.