GaSb Tutorial (Parallel)

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GaSb Tutorial (Parallel)

Postby chowdhury.cua » Mon Aug 10, 2015 9:19 pm

Dear All,

This is Dr. Sugata Chowdhury from The Catholic University of America. I am new user of Yambo code. Yambo is very good code. I need some suggestion regarding my GaSb tutorial.

I have practiced Silicon tutorial (single processor) and it worked fine. Next I have tried for GaSb tutorial. I have followed the instruction to generate yambo input using Pwscf/Inputs. But I was unable to generate same inputs mentioned in YAMBO/Inputs. Attached please find the document (config) about the same. Also, below please find the my each step about the tutorial.

Please let me know your suggestions.

Regards,
Sugata Chowdhury,
MSE, CUA

Steps:-

Configure:-
./configure --with-iotk-path=/home/snc8/PWSCF/5.2/espresso-5.2.0/S3DE/iotk --with-p2y-version=5.2.0 --with-blacs-libs=/home/snc8/bin/BLAS/libblas.a --with-lapack-libs=/home/snc8/bin/LAPACK/liblapack.a --enable-openmpi FC=pgf95 --with-scalapack-libs=/home/snc8/bin/SCALAPACK/libscalapack.a MPIF90=mpif90 --enable-bluegene --enable-time-profile

Results is:-

# [VER] 4.0.1 r.88
#
# - GENERAL CONFIGURATIONS -
#
# [SYS] linux@x86_64
# [SRC] /home/snc8/PWSCF/yambo-4.0.1-rev.89
# [BIN] /home/snc8/PWSCF/yambo-4.0.1-rev.89/bin
# [-] Double precision
# [X] Redundant compilation
# [X] Run-Time timing profile
#
# - PARALLEL SUPPORT -
#
# [X] MPI (open-mpi kind)
# [-] OpenMP
# [X] Blue-Gene specific procedures
#
# - LIBRARIES (E=external library; I=internal library; -=not used;) -
#
# I/O
# [ E ] IOTK : /home/snc8/PWSCF/5.2/espresso-5.2.0/S3DE/iotk/src/libiotk.a (QE 5.0)
# [ - ] ETSF_IO:
# [ I ] NETCDF : -lnetcdff -lnetcdf (No large files support)
# [ - ] HDF5 :
#
# MATH
# [ I ] FFT : Internal Goedecker FFT with 0 cache
# [ I ] BLAS : -lblas
# [ I ] LAPACK : -llapack
# [ - ] SCALAPACK: /home/snc8/bin/SCALAPACK/libscalapack.a
#
# OTHER
# [ I ] LibXC : -lxc
# [ - ] MPI library:
#
# - COMPILERS, MAKE and EDITOR -
#
# [ CPP ] gcc -E -P -D_NETCDF_IO -D_MPI -D_FFTSG -D_BLUEGENE -D_OPENMPI -D_TIMING
# [ C ] gcc -g -O2 -D_C_US -D_FORTRAN_US
# [MPICC] mpicc -g -O2 -D_C_US -D_FORTRAN_US
# [ F90 ] pgf95 -O2 -fast -Munroll -Mnoframe -Mdalign -Mbackslash
# [MPIF ] mpif90 -O2 -fast -Munroll -Mnoframe -Mdalign -Mbackslash
# [ F77 ] pgf95 -O2 -fast -Munroll -Mnoframe -Mdalign -Mbackslash
# [Cmain] -Mnomain
# [NoOpt] -O0 -Mbackslash
#
# [ MAKE ] make
# [EDITOR] vim

Run PWSCF and got the save files.

Next

/home/snc8/PWSCF/yambo-4.0.1-rev.89/bin/p2y
/home/snc8/PWSCF/yambo-4.0.1-rev.89/bin/yambo
/home/snc8/PWSCF/yambo-4.0.1-rev.89/bin/yambo -p p -g n -V RL `

Yambo Input:-


#
# __ __ _ __ __ ____ U ___ u
# \ \ / / U /"\ U u |" \/ "| u U | __") u \/"_ \/
# \ V / \/ _ \/ \| |\/| |/ \| _ \/ | | | |
# U_|"|_u / ___ \ | | | | | |_) | .-,_| |_| |
# |_| /_/ \_\ |_| |_| |____/ \_)-\___/
# .-,//|(_ \\ >> <<,-,,-. _|| \\_ \\
# \_) (__) (__) (__) (./ \.) (__) (__) (__)
#
#
# GPL Version 4.0.1 Revision 88
# OpenMPI Build
# http://www.yambo-code.org
#
ppa # [R Xp] Plasmon Pole Approximation
gw0 # [R GW] GoWo Quasiparticle energy levels
HF_and_locXC # [R XX] Hartree-Fock Self-energy and Vxc
em1d # [R Xd] Dynamical Inverse Dielectric Matrix
FFTGvecs= 725 RL # [FFT] Plane-waves
X_all_q_CPU= "" # [PARALLEL] CPUs for each role
X_all_q_ROLEs= "" # [PARALLEL] CPUs roles (q,k,c,v)
X_all_q_nCPU_invert=0 # [PARALLEL] CPUs for matrix inversion
SE_CPU= "" # [PARALLEL] CPUs for each role
SE_ROLEs= "" # [PARALLEL] CPUs roles (q,qp,b)
EXXRLvcs= 3839 RL # [XX] Exchange RL components
Chimod= "" # [X] IP/Hartree/ALDA/LRC/BSfxc
% QpntsRXp
1 | 29 | # [Xp] Transferred momenta
%
% BndsRnXp
1 | 200 | # [Xp] Polarization function bands
%
NGsBlkXp= 1 RL # [Xp] Response block size
% LongDrXp
1.000000 | 0.000000 | 0.000000 | # [Xp] [cc] Electric Field
%
PPAPntXp= 27.21138 eV # [Xp] PPA imaginary energy
% GbndRnge
1 | 200 | # [GW] G[W] bands range
%
GDamping= 0.10000 eV # [GW] G[W] damping
dScStep= 0.10000 eV # [GW] Energy step to evalute Z factors
GTermKind= "none" # [GW] GW terminator ("none","BG" Bruneval-Gonze,"BRS" Berger-Reining-Sottile)
DysSolver= "n" # [GW] Dyson Equation solver (`n`,`s`,`g`)
%QPkrange # [GW] QP generalized Kpoint/Band indices
1| 29| 1|200|
%
%QPerange # [GW] QP generalized Kpoint/Energy indices
1| 29| 0.0|-1.0|
%
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Sugata Chowdhury,
Materials Science and Engineering,
The Catholic University of America,
USA.
chowdhury.cua
 
Posts: 6
Joined: Sun Aug 02, 2015 4:51 am

Re: GaSb Tutorial (Parallel)

Postby myrta gruning » Tue Aug 11, 2015 9:57 am

Dear Sugata

From what I can see the input you generated seems fine. There may be differences with the input files provided (it may depend on the exact revision, different inline options, different build) but the important thing is that all the main variables, those that are mentioned in the tutorial text are there, so that you can modify them (this is from a quick inspection, let me know if it is not the case, I may have missed something).
If a variable is not explicitly specified in the input it will take the default value. Usually, except for few variables this is fine, that is why, as default, only some of the variables appear in the generated input. There are several level of verbosity for input generation, switch on by the -V in the command line. It may be that the provided input was generated with -V all, that generate an input with all variables.
If you did not do it yet, I advise you to read the basic yambo paper, that explain a bit on the philosophy of yambo (though it may be outdated for other aspects, as it refers to an older version).

Hope this helps,
Myrta

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Dr Myrta GrĂ¼ning
Atomistic Simulation Centre
Queen's University Belfast - Northern Ireland

http://www.researcherid.com/rid/B-1515-2009
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myrta gruning
 
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Re: GaSb Tutorial (Parallel)

Postby chowdhury.cua » Tue Aug 11, 2015 2:54 pm

Dear Myrta,

Thank you for your reply and suggestions. As per as your I was able to generated the same input as YAMBO/Inputs except parallel part. I am working on that.

Thank you,
Sugata
Sugata Chowdhury,
Materials Science and Engineering,
The Catholic University of America,
USA.
chowdhury.cua
 
Posts: 6
Joined: Sun Aug 02, 2015 4:51 am


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