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Code Block

# 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:

Code Block

#!/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,

Code Block

#

# 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:

Code Block

#!/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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Versions Compared

Old Version 11

New Version 12

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