My Community

Code: Select all

#!/bin/bash
echo "Starting VASP Build script"
echo "setting the paths"
###################################################
################## USER SECTIONS ###################
export SOURCES=$PWD
######## Set the Paths for AOCC ###############
export COMPILEROOT=/home/software/aocc/aocc-compiler-3.2.0
#export OPENMPIROOT=/home/software/openmpi/aocc32/4.1.1_noucx/
export OPENMPIROOT=$SOURCES/openmpi

export LD_LIBRARY_PATH=$COMPILEROOT/lib:$LD_LIBRARY_PATH
export PATH=$COMPILEROOT/bin:$PATH
export INCLUDE=$COMPILEROOT/include:$INCLUDE

which clang
export AOCLROOT=/home/software/aocl/aocc/3.2.0
export BLISROOT=${AOCLROOT}
export LIBFLAMEROOT=${AOCLROOT}
export SCALAPACKROOT=${AOCLROOT}
export FFTWROOT=${AOCLROOT}
### path to vasp source file ###
export VASPROOT=$SOURCES/vasp.6.4.0

### Seting the env before starting the build ###
export CC=clang
export CXX=clang++
export FC=flang
export F90=flang
export F77=flang
export ARCH=znver3

# Setting up the compiler flags
export CFLAGS="-O3 -march=$ARCH -mtune=$ARCH -fopenmp -fPIC "
export CXXFLAGS="-O3 -march=$ARCH -mtune=$ARCH -fopenmp -fPIC "
export FCFLAGS="-O3 -march=$ARCH -mtune=$ARCH -fopenmp -fPIC "
export FFLAGS="-O3 -march=$ARCH -mtune=$ARCH -fopenmp -fPIC "

################# END OF USER SECTIONS ###################
##########################################################
echo "###################################################################################"
echo "# OpenMPI #"
echo "###################################################################################"
if [ -e $OPENMPIROOT/bin/mpicc ];
then
        echo "OpenMPI File Exists"
        echo "OpenMPIROOT=$OPENMPIROOT"
else
        rm -rf openmpi-4.1.5  openmpi
        if [ -e "openmpi-4.1.5.tar.bz2" ]
        then
                break
        else
                echo "Downloading openMPI"
                wget https://download.open-mpi.org/release/open-mpi/v4.1/openmpi-4.1.5.tar.bz2
        fi
        tar -xvf openmpi-4.1.1.tar.bz2
        cd openmpi-4.1.1
        ./configure --prefix=$OPENMPIROOT  CC=${CC} CXX=${CXX} FC=${FC} CFLAGS="-O3 -march=$ARCH" CXXFLAGS="-O3 -march=$ARCH"  FCFLAGS="-O3 -march=$ARCH" LDFLAGS=" -march=$ARCH" --enable-mpi-fortran --enable-shared=yes --enable-static=yes  --enable-mpi1-compatibility --disable-hwloc-pci
        make -j 32 2>&1|tee make.log
        make install -j 8 2>&1| tee make_install.log
        cd $OPENMPIROOT/bin
        if [ -e "mpicc" ]
                then
                echo "OPENMPI BUILD SUCCESSFUL"
        else
                echo "OPENMPI BUILD FAILED"
                exit 1
        fi
fi
###### Set the Compilation FLAGS ######
export CFLAGS="-O3 -march=$ARCH"
export CXXFLAGS="-O3 -march=$ARCH"
export FCFLAGS="-O3 -march=$ARCH"
export FFLAGS=$FCFLAGS
export PATH=$OPENMPIROOT/bin:$PATH
export LD_LIBRARY_PATH=$OPENMPIROOT/lib:$LD_LIBRARY_PATH
export C_INCLUDE_PATH=$OPENMPIROOT/include:$C_INCLUDE_PATH
export CPLUS_INCLUDE_PATH=$OPENMPIROOT/include:$CPLUS_INCLUDE_PATH

echo "################### Building VASP ######################"

if [ -d $VASPROOT ];
        then
                echo "VASP - File Exists "
        else
                cd $SOURCES
                if [ ! -e "vasp.6.4.0.tgz" ]
                then
                echo "Please Download VASP"
                fi

                tar -xzvf vasp.6.4.0.tgz
                cd $VASPROOT
                cd $VASPROOT/src/fftlib
                clang++ -fopenmp -std=c++11 -I./include -I$AOCLROOT/include_LP64 -DFFTLIB_THREADSAFE -c src/fftlib.cpp
                cd $VASPROOT

                echo "createing the Makefile for VASP"
# $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)
echo "########################################################################
CPP_OPTIONS= -DHOST=\\\"LinuxAMD\\\" -DMPI -DMPI_BLOCK=8000 -Duse_collective -DscaLAPACK -DCACHE_SIZE=4000 -Davoidalloc -Duse_bse_te -Dtbdyn -Dfock_dblbuf -Dvasp6 -D_OPENMP -Dshmem_bcast_buffer -Duse_shmem -Dsysv -Dfftw_cache_plans -Duse_fftw_plan_effort
#            -DPROFILING

CPP        = flang -E -P -C -w -Mfree \$*\$(FUFFIX) >\$*\$(SUFFIX) \$(CPP_OPTIONS)
FC         = mpif90 -fopenmp
FCL        = mpif90 ${VASPROOT}/src/fftlib/fftlib.o -fopenmp

FoREE       = -ffree-form -ffree-line-length-none
FFLAGS     = -w -march=$ARCH -fno-fortran-main \$(CPP_OPTIONS) -Mbackslash #-fallow-argument-mismatch
OFLAG      = -O3
DEBUG      = -O0


AOCLROOT   = ${AOCLROOT}
LIBDIR     = ${AOCLROOT}
BLAS       = ${AOCLROOT}/lib/libblis-mt.a
LAPACK     = ${AOCLROOT}/lib/libflame.so
BLACS      =
SCALAPACK  = ${AOCLROOT}/lib/libscalapack.a

LLIBS      = \$(SCALAPACK) \$(LAPACK) \$(BLAS) -lstdc++

FFTW       ?= ${AOCLROOT}

LLIBS      += -L\$(FFTW)/lib/ -lfftw3 -lfftw3_omp
INCS       = -I\$(FFTW)/include_LP64/ -I\$(FFTW)/include_LP64/

OBJECTS    = fftmpiw.o fftmpi_map.o  fftw3d.o  fft3dlib.o
OBJECTS_O1 += fftw3d.o fftmpi.o fftmpiw.o
OBJECTS_O2 += fft3dlib.o

CPP_LIB    = \$(CPP)
FC_LIB     = \$(FC)
CC_LIB     = clang
CFLAGS_LIB = -O
FFLAGS_LIB = -O1
FREE_LIB   = \$(FREE)

OBJECTS_LIB= linpack_double.o getshmem.o
CXX_PARS   = clang++ -lstdc++
CXX_FFTLIB = clang++ -fopenmp -std=c++11 -DFFTLIB_THREADSAFE #-Duse_fftw_plan_effort

LLIBS      += -ldl -lstdc++
# ----------------------------------------------------------------------" > makefile.include

                cat makefile.include
                echo "starting make for vasp"
                cd ${VASPROOT}
                make std 2>&1|tee make.log
                cd build/std
                cd ..
                cd $VASPROOT/bin/
                if [ -e "vasp_std" ]
                then
                        echo "VASP Buil d SUCCESSFUL"
                else
                        echo "VASP Build FAILED"
                fi
fi