mVMCconfig.sh

#!/bin/bash

# Update submodules first.
if [ ! -z $(which git) ] && [ -d .git ]; then
    echo "Updating (cloning) submodules..."
    git submodule update -r -i
fi

if [ -z ${1} ] || [ ${1} = "help" ]; then
    echo ""
    echo "Usage:"
    echo "./mVMCconfig.sh system_name"
    echo " system_name should be chosen from below:"
    echo "  gcc-fujitsu : GCC/FCC Mixed Compile"
    echo "               (Customized config for Supercomputer Fugaku.)"
    echo "   intel-impi : Intel Compiler + IntelMPI"
    echo "               (ISSP System-C users should use this config.)"
    echo "    intel-mpi : Intel Compiler + OpenMPI/MPICH2"
    echo "    aocc-aocl : AMD AOCC + AOCL + OpenMPI/MPICH2"
    echo "     gcc-aocl : GCC + AOCL + OpenMPI/MPICH2"
    echo "               (ISSP System-B users should use this config.)"
    echo "  gcc-mkl-mpi : GCC + MKL + OpenMPI/MPICH2"
    echo "  gcc-x86-mpi : GCC + OpenMPI/MPICH2 on generic x86_64"
    echo "               (Not recommended. Install MKL, AOCL or libFLAME.)"
    echo "  gcc-arm-mpi : GCC + OpenMPI/MPICH2 on Armv8-A"
    echo ""
else
    if [ ! -e ${PWD}/mVMCconfig.sh ]; then
	echo "Error: Out-out-place configuration not supported."
	echo "       Please run config in mVMC source directory."
	exit
    fi

    # Check config entries one by one.
    if [ ${1} = "gcc-fujitsu" ]; then #<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
        cat > src/make.sys <<EOF
CC = mpifcc -Nclang
CXX = mpiFCC -Nclang
F90 = frt
FFLAGS = -DNDEBUG -DFUJITSU -Kfast
CFLAGS = -DNDEBUG -Ofast -fopenmp
CXXFLAGS = -DNDEBUG -Ofast -fopenmp
CFLAGS += -D_lapack -D_pf_block_update # -D_pfaffine
CXXFLAGS += -DBLAS_EXTERNAL

BLIS_ROOT = ${PWD}/src/blis-install
LIBS = \$(BLIS_ROOT)/lib/libblis.so -SSL2 -lm -lpthread
SFMTFLAGS =
EOF
	cat > src/make-ext.sys <<EOF
BLI_CC = gcc
BLI_CONFIG = a64fx
BLI_OPTION = CFLAGS="-DCACHE_SECTOR_SIZE_READONLY" --disable-blas -t none
EOF
	echo "Notice: mVMC for Fugaku cannot be compiled on the login node."
	echo "        Please submit a single-node job to compile:"
	echo "        $ pjsub compile.psh"
	cat > compile.psh <<EOF
#!/bin/bash
#PJM -L "node=1"
#PJM -L "rscunit=rscunit_ft01"
#PJM -L "rscgrp=small"
#PJM -L "elapse=20:00"
#PJM -S
module load gnu10/10.2.0
make -j48 libblis
make -j48 mvmc
EOF
    elif [ ${1} = "intel-impi" ]; then #<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
        cat > src/make.sys <<EOF
CC = mpiicc
CXX = mpiicpc
F90 = ifort
FFLAGS = -O3 -implicitnone
CFLAGS = -O3 -qopenmp -Wno-unknown-pragmas
CXXFLAGS = -O3 -std=gnu++14 -fpic -qopenmp
CFLAGS += -D_lapack -D_pf_block_update -D_pfaffine
CXXFLAGS += -DMKL -DBLAS_EXTERNAL -DF77_COMPLEX_RET_INTEL

BLIS_ROOT = ${PWD}/src/blis-install
LIBS = \$(BLIS_ROOT)/lib/libblis.a -mkl=sequential -lm -lpthread
SFMTFLAGS =
EOF
	cat > src/make-ext.sys <<EOF
BLI_CC = gcc
BLI_CONFIG = x86_64
BLI_OPTION = --disable-blas
EOF
	echo "Notice: Recommended modules for System-C Enaga:"
	echo "        intel/20.0.1 intel-mkl/20.0.1 intel-mpi/2019.7 gcc/7.2.0"
    elif [ ${1} = "intel-mpi" ]; then #<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
        cat > src/make.sys <<EOF
export MPICH_CC = icc
export MPICH_CXX = icpc
export OMPI_CC = icc
export OMPI_CXX = icpc
CC = mpicc
CXX = mpicxx
F90 = ifort
FFLAGS = -O3 -implicitnone
CFLAGS = -O3 -qopenmp -Wno-unknown-pragmas
CXXFLAGS = -O3 -std=gnu++14 -fpic -qopenmp
CFLAGS += -D_lapack -D_pf_block_update -D_pfaffine
CXXFLAGS += -DMKL -DBLAS_EXTERNAL -DF77_COMPLEX_RET_INTEL

BLIS_ROOT = ${PWD}/src/blis-install
LIBS = \$(BLIS_ROOT)/lib/libblis.a -mkl=sequential -lm -lpthread
SFMTFLAGS =
EOF
	cat > src/make-ext.sys <<EOF
BLI_CC = gcc
BLI_CONFIG = x86_64
BLI_OPTION = --disable-blas
EOF
    elif [ ${1} = "aocc-aocl" ]; then #<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
        cat > src/make.sys <<EOF
export MPICH_CC = clang
export MPICH_CXX = clang++
export OMPI_CC = clang
export OMPI_CXX = clang++
CC = mpicc
CXX = mpicxx
F90 = flang
FFLAGS = -O3
CFLAGS = -O3 -fopenmp
CXXFLAGS = -O3 -fPIC
CFLAGS += -D_lapack -D_pf_block_update -D_pfaffine
CXXFLAGS +=

BLIS_ROOT = ${PWD}/src/blis-install
LIBS = -lflame \$(BLIS_ROOT)/lib/libblis.a -lm -lpthread
SFMTFLAGS =
EOF
	cat > src/make-ext.sys <<EOF
BLI_CC = gcc
BLI_CONFIG = amd64
BLI_OPTION =
EOF
    elif [ ${1} = "gcc-aocl" ]; then #<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
        cat > src/make.sys <<EOF
export MPICH_CC = gcc
export MPICH_CXX = g++
export OMPI_CC = gcc
export OMPI_CXX = g++
CC = mpicc
CXX = mpicxx
F90 = gfortran
FFLAGS = -O3 -fimplicit-none
CFLAGS = -O3 -fopenmp
CXXFLAGS = -O3 -fPIC
CFLAGS += -D_lapack -D_pf_block_update -D_pfaffine
CXXFLAGS +=

BLIS_ROOT = ${PWD}/src/blis-install
LIBS = -lflame \$(BLIS_ROOT)/lib/libblis.a -lm -lpthread
SFMTFLAGS =
EOF
	cat > src/make-ext.sys <<EOF
BLI_CC = gcc
BLI_CONFIG = amd64
BLI_OPTION =
EOF
    elif [ ${1} = "gcc-mkl-mpi" ]; then #<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
        cat > src/make.sys <<EOF
export MPICH_CC = gcc
export MPICH_CXX = g++
export OMPI_CC = gcc
export OMPI_CXX = g++
CC = mpicc
CXX = mpicxx
F90 = gfortran
FFLAGS = -O3 -fimplicit-none
CFLAGS = -O3 -fopenmp
CXXFLAGS = -O3
CFLAGS += -D_lapack -D_pf_block_update -D_pfaffine
CXXFLAGS += -DMKL -DBLAS_EXTERNAL -DF77_COMPLEX_RET_INTEL

BLIS_ROOT = ${PWD}/src/blis-install
LIBS = \$(BLIS_ROOT)/lib/libblis.a -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lm -lpthread
SFMTFLAGS =
EOF
	cat > src/make-ext.sys <<EOF
BLI_CC = gcc
BLI_CONFIG = x86_64
BLI_OPTION = --disable-blas
EOF
    elif [ ${1} = "gcc-x86-mpi" ]; then #<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
        cat > src/make.sys <<EOF
export MPICH_CC = gcc
export MPICH_CXX = g++
export OMPI_CC = gcc
export OMPI_CXX = g++
CC = mpicc
CXX = mpicxx
F90 = gfortran
FFLAGS = -O3 -fimplicit-none
CFLAGS = -O3 -fopenmp
CXXFLAGS = -O3
CFLAGS += -D_lapack -D_pf_block_update -D_pfaffine
CXXFLAGS +=

BLIS_ROOT = ${PWD}/src/blis-install
LIBS = \$(BLIS_ROOT)/lib/libblis.a -llapack -lm -lpthread
SFMTFLAGS =
EOF
	cat > src/make-ext.sys <<EOF
BLI_CC = gcc
BLI_CONFIG = x86_64
BLI_OPTION =
EOF
    elif [ ${1} = "gcc-arm-mpi" ]; then #<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
        cat > src/make.sys <<EOF
export MPICH_CC = gcc
export MPICH_CXX = g++
export OMPI_CC = gcc
export OMPI_CXX = g++
CC = mpicc
CXX = mpicxx
F90 = gfortran
FFLAGS = -O3 -fimplicit-none
CFLAGS = -O3 -fopenmp
CXXFLAGS = -O3
CFLAGS += -D_lapack -D_pf_block_update -D_pfaffine
CXXFLAGS += # -DBLAS_EXTERNAL # -DF77_COMPLEX_RET_INTEL # For Apple.

BLIS_ROOT = ${PWD}/src/blis-install
LIBS = \$(BLIS_ROOT)/lib/libblis.a -llapack -lm -lpthread
SFMTFLAGS =
EOF
	cat > src/make-ext.sys <<EOF
BLI_CC = gcc
BLI_CONFIG = cortexa57
BLI_OPTION =
EOF
    else
        echo ""
        echo "Unsupported system. Please type"
        echo "./config.sh help"
        echo ""
        exit
    fi
    cat src/make.sys
    cat src/make-ext.sys
    ln -s $PWD/src/make.sys src/StdFace/make.sys;
    ln -s $PWD/src/make.sys src/pfaffine/make.inc;
    ln -s $PWD/src/make.sys src/pfapack/fortran/make.inc;

    cat > makefile <<EOF
help:
	@echo ""
	@echo "Usage :"
	@echo "make <entry>"
	@echo ""
	@echo "<entry> is chosen from below"
	@echo "      mvmc : Build simulator mVMC in src/ and tool/"
	@echo "     clean : Remove all generated files excepting makefile"
	@echo " veryclean : Remove all generated files including makefile"
	@echo ""
include src/make-ext.sys

src/blis-build/exist:
	mkdir src/blis-build
	touch src/blis-build/exist

src/blis-build/config.mk: src/blis-build/exist
	cd    src/blis-build; ../blis/configure --prefix=${PWD}/src/blis-install CC=\$(BLI_CC) \$(BLI_OPTION) \$(BLI_CONFIG)

src/blis-install/lib/libblis.a: src/blis-build/config.mk
	\$(MAKE) -C src/blis-build
	\$(MAKE) -C src/blis-build install-libs install-lib-symlinks install-headers

libblis: src/blis-install/lib/libblis.a

# NOTE: In case you want to use external BLIS installation,
#       ensure that the version is >0.8.0. Then check the
#       generated make.sys and replace dependency
#       specification below as:
# mvmc:
mvmc: libblis
	\$(MAKE) -C src/mVMC -f makefile_src
	\$(MAKE) -C tool     -f makefile_tool

clean:
	rm -rf  src/blis-install
	\$(MAKE) -C src/blis-build            clean
	\$(MAKE) -C src/mVMC -f makefile_src  clean
	\$(MAKE) -C tool     -f makefile_tool clean

veryclean:
	\$(MAKE) clean
	rm -f src/make.sys makefile
EOF
fi