Speed up IP RPA
Posted: Tue Dec 03, 2024 8:31 pm
Hi Professor,
I am currently calculating the dielectric function of Au using the IP RPA approximation. The calculations involve 6859 k-points (converged) and I have included 20 filled and 20 empty bands. I also need to compute the dielectric function for all 6859 q-points.
So far, my observations regarding computational resources and timing are as follows:
Total Processors| Total Time per q-point
96 (3 nodes, 32 CPUs per node)| 21 minutes
64 (4 nodes, 16 CPUs per node)| 42 minutes
Using this setup, I estimate that processing all q-points will require approximately two months, with about 94 q-points calculated per day.
To expedite the process, I plan to reduce the number of filled and empty bands to just one each, as the results do not significantly differ from the case with 20 bands. I believe this adjustment will make the calculations faster.
Would you kindly provide additional suggestions for optimizing the parallelization strategy? Specifically, I am interested in recommendations for allocating CPUs to v, c, k, q etc. to enhance performance.
Additionally, I have prepared a bash script that executes a loop to calculate one q-point per run.
Thank you for your time and guidance.
Best
Md J Hasan
PhD Student
Mechanical Engineering
University of Maine
I am currently calculating the dielectric function of Au using the IP RPA approximation. The calculations involve 6859 k-points (converged) and I have included 20 filled and 20 empty bands. I also need to compute the dielectric function for all 6859 q-points.
So far, my observations regarding computational resources and timing are as follows:
Total Processors| Total Time per q-point
96 (3 nodes, 32 CPUs per node)| 21 minutes
64 (4 nodes, 16 CPUs per node)| 42 minutes
Using this setup, I estimate that processing all q-points will require approximately two months, with about 94 q-points calculated per day.
To expedite the process, I plan to reduce the number of filled and empty bands to just one each, as the results do not significantly differ from the case with 20 bands. I believe this adjustment will make the calculations faster.
Would you kindly provide additional suggestions for optimizing the parallelization strategy? Specifically, I am interested in recommendations for allocating CPUs to v, c, k, q etc. to enhance performance.
Additionally, I have prepared a bash script that executes a loop to calculate one q-point per run.
Thank you for your time and guidance.
Code: Select all
# Timing [Min/Max/Average]: 20m-30s/21m-14s/20m-53s
#
# .-Input file output_files/eps_finalHT/q2.in_20Ry_280bnd_k6859
# | infver # [R] Input file variables verbosity
# | optics # [R] Linear Response optical properties
# | dipoles # [R] Oscillator strenghts (or dipoles)
# | chi # [R][CHI] Dyson equation for Chi.
# | ElecTemp= 0.025869 eV # Electronic Temperature
# | FFTGvecs= 20 Ry # [FFT] Plane-waves
# | X_CPU= "4.4.6.1" # [PARALLEL] CPUs for each role
# | X_ROLEs= "v.c.k.q" # [PARALLEL] CPUs roles (q,g,k,c,v)
# | X_nCPU_LinAlg_INV= 1 # [PARALLEL] CPUs for Linear Algebra (if -1 it is automatically set)
# | Chimod= "IP" # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
# | % QpntsRXd
# | 2 | 2 | # [Xd] Transferred momenta
# | %
# | % BndsRnXd
# | 234 | 280 | # [Xd] Polarization function bands
# | %
# | GrFnTpXd= "R" # [Xd] Green`s function (T)ordered,(R)etarded,(r)senant,(a)ntiresonant [T, R, r, Ta, Ra]
# | % EnRngeXd
# | 0.001500 | 0.500000 | eV # [Xd] Energy range
# | %
# | % DmRngeXd
# | 0.018000 | 0.018000 | eV # [Xd] Damping range
# | %
# | ETStpsXd= 85 # [Xd] Total Energy steps
# | % LongDrXd
# | 1.000000 | 0.000000 | 0.000000 | # [Xd] [cc] Electric Field
# | %Md J Hasan
PhD Student
Mechanical Engineering
University of Maine