I'm facing a memory issue (RAM) while doing BSE calculations even for Si. I have found some useful stuff in the forum before posting the question but could not get to the point answer to my situation.
What I have is a machine with 48 threads and 125GB total RAM while more than 10 TB of HDD available. Now after doing convergence tests for Si system I run the final calculation with converged parameters. But it stopped, probably due to insufficient RAM! I'm attaching BSE input and report file in the attachment.
Q1: What I was looking for to find the possibility to write BS matrix to HDD (as I have plenty of storage) instead of RAM or somehow reduce the RAM requirement.
Moreover, I am also not familiar with parallelization in BSE. I don't mention these lines of code in my input
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BS_CPU= "-- -- --" # [PARALLEL] CPUs for each role
BS_ROLEs= "k eh t" # [PARALLEL] CPUs roles (k,eh,t)
BS_nCPU_invert= 4 # [PARALLEL] CPUs for matrix inversion
BS_nCPU_diago= 4 # [PARALLEL] CPUs for matrix diagonalization
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export OMP_NUM_THREADS=4
nohup mpirun -np 20 yambo -F file name -J prefix & disown
Now I have also added a new line (added later) to fragment the wfs to see if it helps by introducing,
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DBsFRAGpm= "+BS"
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% BDmRange
0.10000 | 0.10000 | eV # [BSS] Damping range
%
Regards,
Haseeb Ahmad
MS - Physics
LUMS, Pakistan.