possible memory leak in BSE?

Deals with issues related to computation of optical spectra, in RPA (-o c) or by solving the Bethe-Salpeter equation (-o b). Includes local field effects, excitons, etc.

Moderators: Davide Sangalli, andrea marini, Daniele Varsano, andrea.ferretti, myrta gruning, Conor Hogan

Post Reply
chwolf
Posts: 32
Joined: Mon Jul 11, 2016 2:11 pm
Location: South Korea
Contact:

possible memory leak in BSE?

Post by chwolf » Mon Jul 15, 2019 7:21 am

Dear all,

I am curious if I am encountering a memory leak in BSE. My calculation only has two atoms/16 electrons per unit cell but when doing a BSE calculation even at low values for BSEbands etc. yambo on a single core will simply eat up all the available memory and then terminate. I would expect this calculation to take much less than 200 GB
shrink.png
I already reduced the Gvectors to half of the original number and the block size to 1 Ry (GW converges at around 6 Ry for NGsBlkXs)

Code: Select all

#                                                           
# :::   :::   :::     ::::    ::::  :::::::::   ::::::::    
# :+:   :+: :+: :+:   +:+:+: :+:+:+ :+:    :+: :+:    :+:   
#  +:+ +:+ +:+   +:+  +:+ +:+:+ +:+ +:+    +:+ +:+    +:+   
#   +#++: +#++:++#++: +#+  +:+  +#+ +#++:++#+  +#+    +:+   
#    +#+  +#+     +#+ +#+       +#+ +#+    +#+ +#+    +#+   
#    #+#  #+#     #+# #+#       #+# #+#    #+# #+#    #+#   
#    ###  ###     ### ###       ### #########   ########    
#                                                           
#                                                           
# GPL Version 4.3.2 Revision 134. (Based on r.15658 h.afdb12
#                        MPI Build                          
#                http://www.yambo-code.org                  
#
optics                         # [R OPT] Optics
em1s                           # [R Xs] Static Inverse Dielectric Matrix
bss                            # [R BSS] Bethe Salpeter Equation solver
bse                            # [R BSE] Bethe Salpeter Equation.
bsk                            # [R BSK] Bethe Salpeter Equation kernel
StdoHash=  40                  # [IO] Live-timing Hashes
Nelectro= 16.00000             # Electrons number
ElecTemp= 0.000000     eV      # Electronic Temperature
BoseTemp= 0.000000     eV      # Bosonic Temperature
OccTresh=0.1000E-4             # Occupation treshold (metallic bands)
NLogCPUs=0                     # [PARALLEL] Live-timing CPU`s (0 for all)
DBsIOoff= "none"               # [IO] Space-separated list of DB with NO I/O. DB=(DIP,X,HF,COLLs,J,GF,CARRIERs,W,SC,BS,ALL)
DBsFRAGpm= "+QINDX"            # [IO] Space-separated list of +DB to FRAG and -DB to NOT FRAG. DB=(DIP,X,W,HF,COLLS,K,BS,QINDX,RT,ELP
FFTGvecs= 1459         RL      # [FFT] Plane-waves
#WFbuffIO                      # [IO] Wave-functions buffered I/O
PAR_def_mode= "balanced"       # [PARALLEL] Default distribution mode ("balanced"/"memory"/"workload")
X_all_q_CPU= ""                # [PARALLEL] CPUs for each role
X_all_q_ROLEs= ""              # [PARALLEL] CPUs roles (q,g,k,c,v)
X_all_q_nCPU_LinAlg_INV= 1     # [PARALLEL] CPUs for Linear Algebra
BS_CPU= ""                     # [PARALLEL] CPUs for each role
BS_ROLEs= ""                   # [PARALLEL] CPUs roles (k,eh,t)
BS_nCPU_LinAlg_INV= 1          # [PARALLEL] CPUs for Linear Algebra
BS_nCPU_LinAlg_DIAGO= 1        # [PARALLEL] CPUs for Linear Algebra
NonPDirs= "none"               # [X/BSS] Non periodic chartesian directions (X,Y,Z,XY...)
Chimod= "hartree"              # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
ChiLinAlgMod= "lin_sys"        # [X] inversion/lin_sys
BSEmod= "retarded"             # [BSE] resonant/retarded/coupling
BSKmod= "SEX"                  # [BSE] IP/Hartree/HF/ALDA/SEX
BSSmod= "h"                    # [BSS] (h)aydock/(d)iagonalization/(i)nversion/(t)ddft`
DbGdQsize= 1.000000            # [X,DbGd][o/o] Percentual of the total DbGd transitions to be used
BSENGexx= 1989         RL      # [BSK] Exchange components
#ALLGexx                       # [BSS] Force the use use all RL vectors for the exchange part
BSENGBlk= 1            Ry      # [BSK] Screened interaction block size
#WehDiag                       # [BSK] diagonal (G-space) the eh interaction
#WehCpl                        # [BSK] eh interaction included also in coupling
KfnQPdb= "none"                # [EXTQP BSK BSS] Database
KfnQP_N= 1                     # [EXTQP BSK BSS] Interpolation neighbours
% KfnQP_E
 0.000000 | 1.000000 | 1.000000 |        # [EXTQP BSK BSS] E parameters  (c/v) eV|adim|adim
%
KfnQP_Z= ( 1.000000 , 0.000000 )       # [EXTQP BSK BSS] Z factor  (c/v)
KfnQP_Wv_E= 0.000000   eV      # [EXTQP BSK BSS] W Energy reference  (valence)
% KfnQP_Wv
 0.00     | 0.00     | 0.00     |        # [EXTQP BSK BSS] W parameters  (valence) eV| 1|eV^-1
%
KfnQP_Wv_dos= 0.000000 eV      # [EXTQP BSK BSS] W dos pre-factor  (valence)
KfnQP_Wc_E= 0.000000   eV      # [EXTQP BSK BSS] W Energy reference  (conduction)
% KfnQP_Wc
 0.00     | 0.00     | 0.00     |        # [EXTQP BSK BSS] W parameters  (conduction) eV| 1 |eV^-1
%
KfnQP_Wc_dos= 0.000000 eV      # [EXTQP BSK BSS] W dos pre-factor  (conduction)
DipApproach= "G-space v"       # [Xd] [G-space v/R-space x/Covariant/Shifted grids]
#DipPDirect                    # [Xd] Directly compute <v> also when using other approaches for dipoles
ShiftedPaths= ""               # [Xd] Shifted grids paths (separated by a space)
Gauge= "length"                # [BSE] Gauge (length|velocity)
#NoCondSumRule                 # [BSE] Do not impose the conductivity sum rule in velocity gauge
#MetDamp                       # [BSE] Define \w+=sqrt(\w*(\w+i\eta))
DrudeWBS= ( 0.00     , 0.00     )  eV  # [BSE] Drude plasmon
#Reflectivity                  # [BSS] Compute reflectivity at normal incidence
BoseCut=  0.10000              # [BOSE] Finite T Bose function cutoff
% BEnRange
  0.00000 | 10.00000 | eV      # [BSS] Energy range
%
% BDmRange
  0.10000 |  0.10000 | eV      # [BSS] Damping range
%
BEnSteps=200                   # [BSS] Energy steps
% BLongDir
 1.000000 | 1.000000 | 1.000000 |        # [BSS] [cc] Electric Field
%
% BSEBands
   1 | 40 |                   # [BSK] Bands range
%
% BSEEhEny
-1.000000 |-1.000000 | eV      # [BSK] Electron-hole energy range
%
BSHayTrs= -0.02000             # [BSS] Relative [o/o] Haydock treshold. Strict(>0)/Average(<0)
#BSHayTer                      # [BSS] Terminate Haydock continuos fraction
XfnQPdb= "none"                # [EXTQP Xd] Database
XfnQP_N= 1                     # [EXTQP Xd] Interpolation neighbours
% XfnQP_E
 0.000000 | 1.000000 | 1.000000 |        # [EXTQP Xd] E parameters  (c/v) eV|adim|adim
%
XfnQP_Z= ( 1.000000 , 0.000000 )       # [EXTQP Xd] Z factor  (c/v)
XfnQP_Wv_E= 0.000000   eV      # [EXTQP Xd] W Energy reference  (valence)
% XfnQP_Wv
 0.00     | 0.00     | 0.00     |        # [EXTQP Xd] W parameters  (valence) eV| 1|eV^-1
%
XfnQP_Wv_dos= 0.000000 eV      # [EXTQP Xd] W dos pre-factor  (valence)
XfnQP_Wc_E= 0.000000   eV      # [EXTQP Xd] W Energy reference  (conduction)
% XfnQP_Wc
 0.00     | 0.00     | 0.00     |        # [EXTQP Xd] W parameters  (conduction) eV| 1 |eV^-1
%
XfnQP_Wc_dos= 0.000000 eV      # [EXTQP Xd] W dos pre-factor  (conduction)
% QpntsRXs
   1 |  1 |                    # [Xs] Transferred momenta
%
% BndsRnXs
   1 | 200 |                   # [Xs] Polarization function bands
%
NGsBlkXs= 1            Ry      # [Xs] Response block size
GrFnTpXs= "T"                  # [Xs] Green`s function (T)ordered,(R)etarded,(r)senant,(a)ntiresonant [T, R, r, Ta, Ra]
% DmRngeXs
  0.10000 |  0.10000 | eV      # [Xs] Damping range
%
CGrdSpXs= 100.0000             # [Xs] [o/o] Coarse grid controller
% EhEngyXs
-1.000000 |-1.000000 | eV      # [Xs] Electron-hole energy range
%
% LongDrXs
 1.000000 | 1.000000 | 1.000000 |        # [Xs] [cc] Electric Field
%
DrudeWXs= ( 0.00     , 0.00     )  eV  # [Xs] Drude plasmon
XTermKind= "BG"              # [X] X terminator ("none","BG" Bruneval-Gonze)
XTermEn= 40.00000      eV      # [X] X terminator energy (only for kind="BG")

I am a bit lost what might cause this memory consumption...

Thank you for your help!
Chris
You do not have the required permissions to view the files attached to this post.
Christoph Wolf

Postech university, South Korea
chwolf@postech.ac.kr

Post Reply