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Note: The page may be changed until the competition stats, maybe sure to follow up until the opening ceremony.
Conquest presentation to the teams:
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Presentation file:
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Building and Running example
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Download libxc 6.2.2 from https://www.tddft.org/programs/libxc/download/.
Prerequisites
FFTW/MKL package
SCALAPACK
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# Load intel compilers and mpi modules
cd CONQUEST-release/src
# Edit system.make for XC lib and include paths, and FFT & blas libraries.
# Add correct flag (-qopenmp for Intel) for OpenMP to compile and link arguments
# Set MULT_KERN to ompGemm
make |
Sample build script for libxc and Conquest on PSC:
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#!/bin/bash
BASE=$PWD
source /jet/packages/oneapi/v2023.2.0/compiler/2023.2.1/env/vars.sh
rm -rf libxc-6.2.2
tar xfp libxc-6.2.2.tar.gz
cd libxc-6.2.2
MPI=impi-2021.10.0
MPI=hpcx-2.18
if [[ "$MPI" =~ ^impi ]]; then
source /jet/packages/oneapi/v2023.2.0//mpi/2021.10.0/env/vars.sh
export MPIFC=mpiifort
export CC=mpiicc
export FC=$MPIFC
elif [[ "$MPI" =~ ^hpcx ]]; then
module use $HOME/tools/$MPI/modulefiles
module load hpcx
export OMPI_CC=icc
export OMPI_CXX=icpc
export OMPI_FC=ifort
export OMPI_F90=ifort
export MPIFC=mpif90
export CC=mpicc
export FC=mpif90
fi
rm -rf $BASE/libxc-6.2.2-$MPI
./configure --prefix=$BASE/libxc-6.2.2-$MPI
make -j 16 install |
Modify src/system.make under Conquest source directory,
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#
# Set compilers
FC=$(MPIFC)
F77=$(FC)
# Linking flags
LINKFLAGS= -L/usr/local/lib
ARFLAGS=
# Compilation flags
# NB for gcc10 you need to add -fallow-argument-mismatch
COMPFLAGS= -O3 $(XC_COMPFLAGS)
COMPFLAGS_F77= $(COMPFLAGS)
# Set BLAS and LAPACK libraries
# MacOS X
# BLAS= -lvecLibFort
# Intel MKL use the Intel tool
# Generic
# BLAS= -llapack -lblas
# Full library call; remove scalapack if using dummy diag module
LIBS= -qmkl=sequential -lmkl_scalapack_lp64 -lmkl_blacs_$(WHICHMPI)_lp64 $(XC_LIB)
# LIBS= $(FFT_LIB) $(XC_LIB) -lscalapack $(BLAS)
# LibXC compatibility (LibXC below) or Conquest XC library
# Conquest XC library
#XC_LIBRARY = CQ
#XC_LIB =
#XC_COMPFLAGS =
# LibXC compatibility
# Choose LibXC version: v4 (deprecated) or v5/6 (v5 and v6 have the same interface)
# XC_LIBRARY = LibXC_v4
XC_DIR = <path>/libxc-6.2.2-$(MPI)
XC_LIBRARY = LibXC_v5
XC_LIB = -L$(XC_DIR)/lib -lxcf90 -lxc
XC_COMPFLAGS = -I$(XC_DIR)/include
# Set FFT library
FFT_LIB=-lfftw3
FFT_OBJ=fft_fftw3.o
# Matrix multiplication kernel type
MULT_KERN = default
# Use dummy DiagModule or not
DIAG_DUMMY = |
Build Conquest:
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#!/bin/bash BASE=$PWD source /jet/packages/oneapi/v2023.2.0/compiler/2023.2.1/env/vars.sh MPI=impi-2021.10.0 MPI=hpcx-2.18 if [[ "$MPI" =~ ^impi ]]; then source /jet/packages/oneapi/v2023.2.0//mpi/2021.10.0/env/vars.sh export MPIFC=mpiifort export CC=mpiicc export FC=$MPIFC export WHICHMPI=intelmpi elif [[ "$MPI" =~ ^hpcx ]]; then module use $HOME/tools/$MPI/modulefiles module load hpcx export OMPI_CC=icc export OMPI_CXX=icpc export OMPI_FC=ifort export OMPI_F90=ifort export MPIFC=mpif90 export CC=mpicc export FC=mpif90 export WHICHMPI=openmpi fi cd src export MPI make clean make cd $BASE/bin mv Conquest Conquest-$MPI |
Running Conquest:
You will need to set the number of threads per process for OpenMP as well as the number of MPI processes.
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Find the best balance between OpenMP threads and MPI processes, show your work in the team’s interview presentation. Investigate the weak scaling (with the other inputs) as the MPI/OpenMP balance is changed. present your work in the interview.
Run CONQUEST with on 4 nodes and submit the results to the team’s folder (any number of PPN you choose).
Run IPM profile or any other MPI profile on 4 nodes, and find the 3 most used MPI calls, show your work in the team interview presentation.
Try run the application on 1,2,4 nodes (for the si_888.xtl input) and present strong scaling graph in the teams interview presentation.