Post
by arb83@cam.ac.uk » Fri Nov 13, 2020 12:03 pm
Dear Daniele
Apologies, one further question on this. I've increased the number of bands being considered in the BSE calculation to 20 in the valence band and 20 in the conduction band. I'm having memory problems on the last part of the BSE calculation, namely the diagonalisation. I have set the parallel option as follows:
PAR_def_mode= "balanced" # [PARALLEL] Default distribution mode ("balanced"/"memory"/"workload")
DIP_CPU= "" # [PARALLEL] CPUs for each role
DIP_ROLEs= "" # [PARALLEL] CPUs roles (k,c,v)
DIP_Threads=0 # [OPENMP/X] Number of threads for dipoles
X_CPU= "" # [PARALLEL] CPUs for each role
X_ROLEs= "" # [PARALLEL] CPUs roles (q,g,k,c,v)
X_nCPU_LinAlg_INV= 1 # [PARALLEL] CPUs for Linear Algebra
X_Threads=0 # [OPENMP/X] Number of threads for response functions
BS_CPU= "10 4 2" # [PARALLEL] CPUs for each role
BS_ROLEs= "k eh t" # [PARALLEL] CPUs roles (k,eh,t)
BS_nCPU_LinAlg_INV= 20 # [PARALLEL] CPUs for Linear Algebra
BS_nCPU_LinAlg_DIAGO= 20 # [PARALLEL] CPUs for Linear Algebra
K_Threads=0 # [OPENMP/BSK] Number of threads for response functions
NonPDirs= "none" # [X/BSS] Non periodic chartesian directions (X,Y,Z,XY...)
Can I change this in some way to allow the diagonalisation to run without running out of memory?
Best wishes,
alan
Alan Bowman
University of Cambridge