diff --git a/package/boost/1.72.0/install.sh b/package/boost/1.72.0/install.sh index d74792dc581e749a6843c56a99d32457ac46cfdf..0dd9e71757b9906366f0d020a5e725767bc41ef1 100644 --- a/package/boost/1.72.0/install.sh +++ b/package/boost/1.72.0/install.sh @@ -3,6 +3,7 @@ set -x set -e . ${DOWNLOAD_TOOL} -u https://boostorg.jfrog.io/artifactory/main/release/1.72.0/source/boost_1_72_0.tar.gz cd ${JARVIS_TMP} +rm -rf boost_1_72_0 tar -xvf ${JARVIS_DOWNLOAD}/boost_1_72_0.tar.gz cd boost_1_72_0 ./bootstrap.sh diff --git a/package/fftw/3.3.8/install.sh b/package/fftw/3.3.8/install.sh index 70e4666814ab79df4d55afb53b2280b571be134b..54748a20c1a7f512f1a563c1fb72e5e06e87589b 100644 --- a/package/fftw/3.3.8/install.sh +++ b/package/fftw/3.3.8/install.sh @@ -1,9 +1,9 @@ -#!/bin/bash +#!/bin/bash set -x set -e . ${DOWNLOAD_TOOL} -u http://www.fftw.org/fftw-3.3.8.tar.gz cd ${JARVIS_TMP} tar -xvf ${JARVIS_DOWNLOAD}/fftw-3.3.8.tar.gz cd fftw-3.3.8 -./configure --prefix=$1 --enable-shared --enable-threads --enable-openmp --enable-mpi +./configure --prefix=$1 --enable-shared --enable-threads --enable-openmp --enable-mpi #--enable-float --enable-fma --enable-neon make -j install diff --git a/package/gmp/6.2.0/install.sh b/package/gmp/6.2.0/install.sh index 650efaa20e84ad399ec41d42f714e89060effc8a..d62412a3abc01d02238a849a61b772338377031d 100644 --- a/package/gmp/6.2.0/install.sh +++ b/package/gmp/6.2.0/install.sh @@ -1,9 +1,11 @@ #!/bin/bash set -x set -e +. ${DOWNLOAD_TOOL} -u https://gmplib.org/download/gmp/gmp-6.2.0.tar.xz cd ${JARVIS_TMP} +rm -rf gmp-6.2.0 tar -xvf ${JARVIS_DOWNLOAD}/gmp-6.2.0.tar.xz cd gmp-6.2.0 -./configure --prefix=$1 +./configure --enable-cxx --prefix=$1 make -j -make install \ No newline at end of file +make install diff --git a/package/hdf5/1.10.1/install.sh b/package/hdf5/1.10.1/install.sh index d7baecbe6a3eb0f722466ae054fdd5ac08fabad6..b2e8e3a3e26248b0e8636a9496a59f359170b88e 100644 --- a/package/hdf5/1.10.1/install.sh +++ b/package/hdf5/1.10.1/install.sh @@ -4,10 +4,10 @@ set -x set -e . ${DOWNLOAD_TOOL} -u https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-1.10/hdf5-1.10.1/src/hdf5-1.10.1.tar.gz cd ${JARVIS_TMP} +rm -rf hdf5-1.10.1 tar -xvf ${JARVIS_DOWNLOAD}/hdf5-1.10.1.tar.gz cd hdf5-1.10.1 #CC=mpicc CXX=mpicxx FC=mpifort F77=mpifort -Wno-incompatible-pointer-types-discards-qualifiers -./configure --prefix=$1 --build=aarch64-unknown-linux-gnu --build=aarch64-unknown-linux-gnu --enable-fortran --enable-static=yes --enable-parallel --enable-shared CFLAGS="-O3 -fPIC -Wno-incompatible-pointer-types-discards-qualifiers -Wno-non-literal-null-conversion" FCFLAGS="-O3 -fPIC" LDFLAGS="-Wl,--build-id" -sed -i '11835c wl="-Wl,"' libtool +./configure --prefix=$1 --enable-fortran --enable-static=yes --enable-parallel --enable-shared make -j make install diff --git a/package/lapack/3.8.0/install.sh b/package/lapack/3.8.0/install.sh index dc4942aa0ec363708b714490d5897f070c314dc3..1a5869ee192028931cad3c1edc802e4ac1686a2b 100644 --- a/package/lapack/3.8.0/install.sh +++ b/package/lapack/3.8.0/install.sh @@ -1,10 +1,12 @@ #!/bin/bash set -x set -e +. $DOWNLOAD_TOOL -u https://www.cp2k.org/static/downloads/lapack-3.8.0.tgz cd ${JARVIS_TMP} +rm -rf lapack-3.0 tar -xvf ${JARVIS_DOWNLOAD}/lapack-3.8.0.tgz cd lapack-3.8.0 cp make.inc.example make.inc make -j mkdir $1/lib/ -cp *.a $1/lib/ \ No newline at end of file +cp *.a $1/lib/ diff --git a/package/libint/2.6.0/install.sh b/package/libint/2.6.0/install.sh index d48e3eb3e4f831057a288f085f6377684c774f65..69760ea4bae7af187fec27ce647379257a5f1bd4 100644 --- a/package/libint/2.6.0/install.sh +++ b/package/libint/2.6.0/install.sh @@ -1,19 +1,44 @@ #!/bin/bash set -x set -e +. ${DOWNLOAD_TOOL} -u https://github.com/evaleev/libint/archive/v2.6.0.tar.gz -f libint-2.6.0.tar.gz cd ${JARVIS_TMP} -export GCC_LIBS=/home/HT3/HPCRunner2/software/libs/kgcc9 +#export GCC_LIBS=/home/HT3/HPCRunner2/software/libs/kgcc9 +rm -rf libint-2.6.0 tar -xvf ${JARVIS_DOWNLOAD}/libint-2.6.0.tar.gz cd libint-2.6.0 ./autogen.sh mkdir build cd build -export LDFLAGS="-L${GCC_LIBS}/gmp/6.2.0/lib -L${GCC_LIBS}/boost/1.72.0/lib" -export CPPFLAGS="-I${GCC_LIBS}/gmp/6.2.0/include -I${GCC_LIBS}/boost/1.72.0/include" + +array=(${LD_LIBRARY_PATH//:/ }) +for var in ${array[@]} +do + if [[ -e $var/libgmp.so ]];then + gmp_path=${var%/*} + fi + if [[ -e $var/libboost_thread.so ]];then + boost_path=${var%/*} + fi +done + +if [ ! -n "$gmp_path" ];then + echo "Please load gmp." + exit 1 +fi + +if [ ! -n "$boost_path" ];then + echo "Please load boost." + exit 1 +fi + + +export LDFLAGS="-L$gmp_path/lib -L$boost_path/lib" +export CPPFLAGS="-I$gmp_path/include -I$boost_path/include" ../configure CXX=mpicxx --enable-eri=1 --enable-eri2=1 --enable-eri3=1 --with-max-am=4 --with-eri-max-am=4,3 --with-eri2-max-am=6,5 --with-eri3-max-am=6,5 --with-opt-am=3 --enable-generic-code --disable-unrolling --with-libint-exportdir=libint_cp2k_lmax4 make export tar -xvf libint_cp2k_lmax4.tgz cd libint_cp2k_lmax4 ./configure --prefix=$1 CC=mpicc CXX=mpicxx FC=mpifort --enable-fortran --enable-shared -make -j 32 +make -j make install diff --git a/package/libvori/21.04.12/install.sh b/package/libvori/21.04.12/install.sh index 9f782329a895fc05ca5b86f2a17aedceee0ee674..b32ef5b374f190ba3a8a8467cfb3318494ae1981 100644 --- a/package/libvori/21.04.12/install.sh +++ b/package/libvori/21.04.12/install.sh @@ -1,7 +1,9 @@ #!/bin/bash set -x set -e +. ${DOWNLOAD_TOOL} -u https://brehm-research.de/files/libvori-210412.tar.gz cd ${JARVIS_TMP} +rm -rf libvori-210412 tar -xzvf ${JARVIS_DOWNLOAD}/libvori-210412.tar.gz cd libvori-210412 mkdir build diff --git a/package/libxc/4.3.4/install.sh b/package/libxc/4.3.4/install.sh index 84078c24575e18a2a3fbe777d6b6d7795838163d..6f8273c5bdaa383d3f246abc015a174da9f3d0f8 100644 --- a/package/libxc/4.3.4/install.sh +++ b/package/libxc/4.3.4/install.sh @@ -3,6 +3,7 @@ set -x set -e . ${DOWNLOAD_TOOL} -u http://forge.abinit.org/fallbacks/libxc-4.3.4.tar.gz cd ${JARVIS_TMP} +rm -rf libxc-4.3.4 tar -xvf ${JARVIS_DOWNLOAD}/libxc-4.3.4.tar.gz cd libxc-4.3.4 ./configure --prefix=$1 diff --git a/package/libxc/5.1.4/install.sh b/package/libxc/5.1.4/install.sh index bc3fb331bf3c9e79603988954cda62d05e5165cf..0b67b558410386e1ab38a72b5213e780d071d958 100644 --- a/package/libxc/5.1.4/install.sh +++ b/package/libxc/5.1.4/install.sh @@ -3,6 +3,7 @@ set -x set -e cd ${JARVIS_TMP} . ${DOWNLOAD_TOOL} -u http://www.tddft.org/programs/libxc/down.php?file=5.1.4/libxc-5.1.4.tar.gz -f libxc-5.1.4.tar.gz +rm -rf libxc-5.1.4 tar -xvf ${JARVIS_DOWNLOAD}/libxc-5.1.4.tar.gz cd libxc-5.1.4 sed -i 21305s/lt_lt_prog_compiler_wl/lt_prog_compiler_wl/g configure diff --git a/package/openblas/0.3.18/install.sh b/package/openblas/0.3.18/install.sh index 1f5d0c490ad74b1a645b90628ca19d4f3e90ed23..b3dd4047bc9a29843d4401e8cdc1f7819f2b2e13 100644 --- a/package/openblas/0.3.18/install.sh +++ b/package/openblas/0.3.18/install.sh @@ -3,6 +3,7 @@ set -x set -e . ${DOWNLOAD_TOOL} -u https://github.com/xianyi/OpenBLAS/archive/refs/tags/v0.3.18.tar.gz -f OpenBLAS-0.3.18.tar.gz cd ${JARVIS_TMP} +rm -rf OpenBLAS-0.3.18 tar -xzvf ${JARVIS_DOWNLOAD}/OpenBLAS-0.3.18.tar.gz cd OpenBLAS-0.3.18 make -j diff --git a/package/plumed/2.6.2/install.sh b/package/plumed/2.6.2/install.sh index a75c28b31617c98ccd5263497882ce6078b923d7..95b1d76ef17b62e50b9d57b0524c334b064d70ff 100644 --- a/package/plumed/2.6.2/install.sh +++ b/package/plumed/2.6.2/install.sh @@ -1,9 +1,25 @@ #!/bin/bash set -x set -e +. ${DOWNLOAD_TOOL} -u https://www.cp2k.org/static/downloads/plumed-2.6.2.tgz cd ${JARVIS_TMP} +rm -rf plumed-2.6.2 tar -xvf ${JARVIS_DOWNLOAD}/plumed-2.6.2.tgz cd plumed-2.6.2 -./configure CXX=mpicxx CC=mpicc FC=mpifort --prefix=$1 --enable-external-blas --enable-gsl --enable-external-lapack LDFLAGS=-L/home//HT3/HPCRunner2/package/lapack/3.8.0/lapack-3.8.0/ LIBS="-lrefblas –llapack" + +array=(${LD_LIBRARY_PATH//:/ }) +for var in ${array[@]} +do + if [[ -e $var/libopenblas.so ]];then + openblas_path=$var + fi +done + +if [ ! -n "$openblas_path" ];then + echo "Please load openblas." + exit 1 +fi + +./configure CXX=mpicxx CC=mpicc FC=mpifort --prefix=$1 --enable-external-blas --enable-gsl --enable-external-lapack LDFLAGS=-L$openblas_path LIBS="-lopenblas" make -j make install diff --git a/package/scalapack/2.1.0/install.sh b/package/scalapack/2.1.0/install.sh index 4bd2e3a0bec7f56ee04a737f23946dc45c7f6ee9..ee61abb87d18ec05bb45d04d58df3047cb3e9d20 100644 --- a/package/scalapack/2.1.0/install.sh +++ b/package/scalapack/2.1.0/install.sh @@ -3,9 +3,19 @@ set -x set -e cd ${JARVIS_TMP} . ${DOWNLOAD_TOOL} -u http://www.netlib.org/scalapack/scalapack-2.1.0.tgz +rm -rf scalapack-2.1.0 tar -xvf ${JARVIS_DOWNLOAD}/scalapack-2.1.0.tgz cd scalapack-2.1.0 cp SLmake.inc.example SLmake.inc -make + +LAPACK_PATH=$1 +LAPACK_PATH=${LAPACK_PATH%/*/*/*} +LAPACK_PATH=${LAPACK_PATH}/lapack/3.8.0/lib + +sed -i "58s%-lblas%${LAPACK_PATH}/librefblas.a%g" ./SLmake.inc +sed -i "59s%-llapack%${LAPACK_PATH}/liblapack.a%g" ./SLmake.inc +make mkdir $1/lib cp *.a $1/lib +mkdir -p $1/include +cp SRC/*.h $1/include diff --git a/package/spglib/1.16.0/install.sh b/package/spglib/1.16.0/install.sh index c1877ea7d4ab322b7725445cc7e1b0672fe782b4..8b92d2d8ca95bdcde6bff685af14ed3fc98b6878 100644 --- a/package/spglib/1.16.0/install.sh +++ b/package/spglib/1.16.0/install.sh @@ -1,7 +1,9 @@ #!/bin/bash set -x set -e +. ${DOWNLOAD_TOOL} -u https://github.com/spglib/spglib/archive/refs/tags/v1.16.0.tar.gz -f spglib-1.16.0.tar.gz cd ${JARVIS_TMP} +rm -rf spglib-1.16.0 tar -xvf ${JARVIS_DOWNLOAD}/spglib-1.16.0.tar.gz cd spglib-1.16.0 mkdir build diff --git a/templates/CP2K/7.1/bisheng/Linux-x86-64-gfortran.psmp b/templates/CP2K/7.1/bisheng/Linux-x86-64-gfortran.psmp new file mode 100644 index 0000000000000000000000000000000000000000..d15c650469336dca4dcca823592b571e896603b9 --- /dev/null +++ b/templates/CP2K/7.1/bisheng/Linux-x86-64-gfortran.psmp @@ -0,0 +1,64 @@ +# Tested with: GFortran 7.4.0, MPICH 3.3, LAPACK 3.8.0, ScaLAPACK 2.0.2, FFTW 3.3, Libint 2.6.0, Libxc 4.3.4, libxsmm 1.14, ELPA 2019.05.001, PLUMED 2.5.2, SPGLIB 1.12.2 +# Author: Matthias Krack (matthias.krack@psi.ch, PSI, December 2019) + +CC = mpicc +FC = mpif90 +LD = mpif90 +AR = ar -r + + +MPI_PATH = path1 +GNU_PATH = path2 + +include $(MPI_PATH)/plumed/2.6.2/lib/plumed/src/lib/Plumed.inc.static + +ELPA_VER = 2019.05.001 +ELPA_INC = $(MPI_PATH)/elpa/$(ELPA_VER)/include/elpa_openmp-$(ELPA_VER) +ELPA_LIB = $(MPI_PATH)/elpa/$(ELPA_VER)/lib + +FFTW_INC = $(MPI_PATH)/fftw/3.3.8/include +FFTW_LIB = $(MPI_PATH)/fftw/3.3.8/lib + +LIBINT_INC = $(MPI_PATH)/libint/2.6.0/include +LIBINT_LIB = $(MPI_PATH)/libint/2.6.0/lib + +LIBXC_INC = $(GNU_PATH)/libxc/4.3.4/include +LIBXC_LIB = $(GNU_PATH)/libxc/4.3.4/lib + +SPGLIB_INC = $(GNU_PATH)/spglib/1.16.0/include +SPGLIB_LIB = $(GNU_PATH)/spglib/1.16.0/lib64 + +#LIBXSMM_INC = $(GNU_PATH)/libxsmm/1.14/include +#LIBXSMM_LIB = $(GNU_PATH)/libxsmm/1.14/lib + +CFLAGS = -O2 -g -mtune=native + +DFLAGS = -D__FFTW3 -D__LIBINT -D__LIBXC -D__ELPA #-D__LIBXSMM -D__ELPA +DFLAGS += -D__MPI_VERSION=3 -D__PLUMED2 -D__SPGLIB +DFLAGS += -D__parallel -D__SCALAPACK + +FCFLAGS = $(CFLAGS) $(DFLAGS) +FCFLAGS += -ffree-form -ffree-line-length-none +FCFLAGS += -fopenmp +FCFLAGS += -ftree-vectorize -funroll-loops -std=f2008 +FCFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules +FCFLAGS += -I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC) #-I$(LIBXSMM_INC) + +LDFLAGS = $(FCFLAGS) -static-libgfortran + +LIBS = $(PLUMED_DEPENDENCIES) -L$(GNU_PATH)/gsl/2.6/lib/ -lgsl -lgslcblas -lz +LIBS += $(ELPA_LIB)/libelpa_openmp.a +LIBS += $(LIBXC_LIB)/libxcf03.a +LIBS += $(LIBXC_LIB)/libxc.a +LIBS += $(LIBINT_LIB)/libint2.a +LIBS += $(SPGLIB_LIB)/libsymspg.a +LIBS += $(FFTW_LIB)/libfftw3.a +LIBS += $(FFTW_LIB)/libfftw3_threads.a +LIBS += +#LIBS += $(LIBXSMM_LIB)/libxsmmf.a +#LIBS += $(LIBXSMM_LIB)/libxsmm.a +LIBS += $(MPI_PATH)/scalapack-lapack-bisheng/2.1.0/lib/libscalapack.a +LIBS += $(GNU_PATH)/lapack-bisheng/3.8.0/lib/liblapack.a +LIBS += $(GNU_PATH)/lapack-bisheng/3.8.0/lib/librefblas.a +LIBS += -ldl -lpthread -lstdc++ + diff --git a/templates/CP2K/7.1/bisheng/data.CP2K.arm.cpu.config b/templates/CP2K/7.1/bisheng/data.CP2K.arm.cpu.config new file mode 100644 index 0000000000000000000000000000000000000000..031a5a5f1fd2b7df1b8ef06a420ed4d3754d136e --- /dev/null +++ b/templates/CP2K/7.1/bisheng/data.CP2K.arm.cpu.config @@ -0,0 +1,87 @@ +[SERVER] +11.11.11.11 + +[DOWNLOAD] +cp2k/7.1 https://github.com/cp2k/cp2k/archive/v7.1.0.tar.gz cp2k-7.1.tar.gz +dbcsr/2.0.1 https://github.com/cp2k/dbcsr/releases/download/v2.0.1/dbcsr-2.0.1.tar.gz + + +[DEPENDENCY] +module purge +module use ./software/modulefiles +./jarvis -install bisheng/2.1.0 com +module load bisheng2/2.1.0 +export CC=clang CXX=clang++ FC=flang + +#./jarvis -install kgcc/9.3.1 com +#module load kgcc9/9.3.1 +#export CC=gcc CXX=g++ FC=gfortran + +./jarvis -install hmpi/1.1.1 clang +./jarvis -install gmp/6.2.0 clang +./jarvis -install boost/1.72.0 clang +./jarvis -install openblas/0.3.18 clang +./jarvis -install spglib/1.16.0 clang +./jarvis -install libxc/4.3.4 clang +./jarvis -install gsl/2.6 clang +./jarvis -install libvori/21.04.12 clang +./jarvis -install lapack/3.8.0/bisheng clang +#./jarvis -install fftw/3.3.8 clang +module load openblas/0.3.18 +module load gsl/2.6 +module load hmpi1/1.1.1 +module load gmp/6.2.0 +module load boost/1.72.0 + +export CC=mpicc CXX=mpicxx FC=mpifort +./jarvis -install libint/2.6.0 clang+mpi +./jarvis -install fftw/3.3.8 clang+mpi +./jarvis -install scalapack/2.1.0/lapack-bisheng clang+mpi +./jarvis -install plumed/2.6.2 clang+mpi +module load scalapack-lapack-bisheng/2.1.0 openblas/0.3.18 +./jarvis -install elpa/2019.05.001 clang+mpi + +[ENV] +module purge +module use ./software/modulefiles +module load bisheng2/2.1.0 +#module load kgcc9/9.3.1 +module load hmpi1/1.1.1 +module load gsl/2.6 + +[APP] +app_name = CP2K +build_dir = ${JARVIS_ROOT} +binary_dir = ${JARVIS_ROOT}/software/apps/bisheng2/hmpi1/cp2k-7.1/exe/local-cuda/ +case_dir = ${JARVIS_ROOT}/software/apps/bisheng2/hmpi1/cp2k-7.1/benchmarks/QS/ + +[BUILD] +cd ${JARVIS_TMP} +rm -rf cp2k-7.1.0 +tar -zxvf $JARVIS_DOWNLOAD/cp2k-7.1.tar.gz +cd cp2k-7.1.0 +cd exts/dbcsr +cp $JARVIS_DOWNLOAD/dbcsr-2.0.1.tar.gz ./ +tar -xvf dbcsr-2.0.1.tar.gz +cd dbcsr-2.0.1 +mv * ../ +cd ../../../arch +mv Linux-x86-64-gfortran.psmp Linux-x86-64-gfortran.psmp.bak +cp ${JARVIS_ROOT}/templates/CP2K/8.2/bisheng/Linux-x86-64-gfortran.psmp ./ +sed -i "10s%path1%${JARVIS_ROOT}/software/libs/bisheng2/hmpi1%g" Linux-x86-64-gfortran.psmp +sed -i "11s%path2%${JARVIS_ROOT}/software/libs/bisheng2%g" Linux-x86-64-gfortran.psmp +cd .. + +make -j ARCH=Linux-x86-64-gfortran VERSION=psmp + +[CLEAN] +cd $JARVIS_TMP +tar -jxvf $JARVIS_DOWNLOAD/cp2k-7.1.tar.gz + +make -j 128 ARCH=local-cuda VERSION=psmp clean + +[RUN] +run = numactl -C 0-63 mpirun --allow-run-as-root -x CUDA_VISIBLE_DEVICES=0,1 -np 64 -x OMP_NUM_THREADS=1 +binary = cp2k.psmp H2O-256.inp +nodes = 1 + diff --git a/templates/abinit/8.10.3/.data.abinit.arm.gpu.config.swp b/templates/abinit/8.10.3/.data.abinit.arm.gpu.config.swp new file mode 100644 index 0000000000000000000000000000000000000000..ecda597b7a19f90e7182f948ad5453251823bde9 Binary files /dev/null and b/templates/abinit/8.10.3/.data.abinit.arm.gpu.config.swp differ diff --git a/templates/abinit/8.10.3/data.abinit.arm.gpu.config b/templates/abinit/8.10.3/data.abinit.arm.gpu.config new file mode 100644 index 0000000000000000000000000000000000000000..9af5025913c42fb728cbfc48fc651cf9d9d6ef33 --- /dev/null +++ b/templates/abinit/8.10.3/data.abinit.arm.gpu.config @@ -0,0 +1,116 @@ +[SERVER] +11.11.11.11 + +[DOWNLOAD] +abinit/8.10.3 https://www.abinit.org/sites/default/files/packages/abinit-8.10.3.tar.gz +atompaw/4.0.1.0 http://forge.abinit.org/fallbacks/atompaw-4.0.1.0.tar.gz +bigdft/1.7.1.25 http://forge.abinit.org/fallbacks/bigdft-1.7.1.25.tar.gz +libxc/3.0.0 http://forge.abinit.org/fallbacks/libxc-3.0.0.tar.gz +wannier90/2.0.1.1 http://forge.abinit.org/fallbacks/wannier90-2.0.1.1.tar.gz +abinit_package https://github.com/abinit/abinit/files/3586400/0001-Patching-m_polynomial_coeff.F90-for-ability-to-compi.patch.txt abinit_patch-8.10.3.patch + +[DEPENDENCY] +module use ./software/modulefiles +module purge +./jarvis -install kgcc/9.3.1 com +module load kgcc9/9.3.1 +export CC=gcc CXX=g++ FC=gfortran +./jarvis -install hmpi/1.1.1 gcc +module load hmpi1/1.1.1 +export CC=mpicc CXX=mpicxx FC=mpifort +./jarvis -install package/hdf5/1.10.1 gcc+mpi +./jarvis -install package/pnetcdf/1.11.2 gcc+mpi +./jarvis -install package/netcdf/4.7.0 gcc+mpi +./jarvis -install package/openblas/0.3.18 gcc + + +[ENV] +module use ./software/modulefiles +module purge +module load kgcc9/9.3.1 +#module load bisheng2/2.1.0 +module load hmpi1/1.1.1 +module load hdf5/1.10.1 +module load pnetcdf/1.11.2 +module load netcdf/4.7.0 +module load openblas/0.3.18 +export CC=mpicc CXX=mpicxx FC=mpifort + +[APP] +app_name = abinit +build_dir = $JARVIS_ROOT +binary_dir = $JARVIS_ROOT/software/apps/bisheng2/hmpi1/abinit +case_dir = $JARVIS_ROOT/software/apps/bisheng2/hmpi1/abinit + +[BUILD] +set -x +set -e + +#mkdir -p $JARVIS_ROOT/software/apps/bisheng2/hmpi1/abinit +#rm -rf $JARVIS_ROOT/software/apps/bisheng2/hmpi1/abinit/* +#cd $JARVIS_ROOT/software/apps/bisheng2/hmpi1/abinit + +cd ${JARVIS_TMP} +ABINIT_INSTALL_DIR="$JARVIS_ROOT/software/apps/kgcc9/hmpi1/abinit/" + +MPI_HOME=`which mpicc` +MPI_HOME=${MPI_HOME%/*/*} + + +hdf5_path=`which h5diff` +hdf5_path=${hdf5_path%/*/*} +netcdf_path=`nc-config --prefix` +pnetcdf_path=`pnetcdf-config --prefix` + +array=(${LD_LIBRARY_PATH//:/ }) +for var in ${array[@]} +do + if [[ $var =~ "openblas" ]];then + openblas_path=${var%/*} + fi +done + + +export CPPFLAGS=" -I${hdf5_path}/include -I${pnetcdf_path}/include -I${netcdf_path}/include -I$MPI_HOME/include" + +export CFLAGS=" -I${hdf5_path}/include -I${pnetcdf_path}/include -I${netcdf_path}/include -I$MPI_HOME/include " + +export CXXFLAGS=" -I${hdf5_path}/include -I${pnetcdf_path}/include -I${netcdf_path}/include -I$MPI_HOME/include " + +export FCFLAGS=" -I${hdf5_path}/include -I${pnetcdf_path}/include" + +export FFLAGS=" -I${hdf5_path}/include -I${pnetcdf_path}/include" + +export LDFLAGS=" -L${hdf5_path}/lib -L${pnetcdf_path}/lib -L${netcdf_path}/lib" + +rm -rf abinit-8.10.3 +tar -zxvf $JARVIS_DOWNLOAD/abinit-8.10.3.tar.gz +cd abinit-8.10.3 +temp_path=`pwd` + +cp $JARVIS_DOWNLOAD/abinit_patch-8.10.3.patch ./ +cd ./src +patch -p2 < ../abinit_patch-8.10.3.patch +cd .. + +mkdir extral +cd extral +cp $JARVIS_DOWNLOAD/atompaw-4.0.1.0.tar.gz ./ +cp $JARVIS_DOWNLOAD/bigdft-1.7.1.25.tar.gz ./ +cp $JARVIS_DOWNLOAD/libxc-3.0.0.tar.gz ./ +cp $JARVIS_DOWNLOAD/wannier90-2.0.1.1.tar.gz ./ +cd .. +mkdir build +cd build +../configure FC=mpif90 --enable-mpi --with-mpi-prefix=$MPI_HOME --with-dft-flavor="libxc+atompaw" --with-trio-flavor="netcdf" --with-tardir=$temp_path/extral --with-netcdf-incs="-I${netcdf_path}/include" --with-netcdf-libs="-L${netcdf_path}/lib -lnetcdf -L${netcdf_path}/lib -lnetcdff" FCFLAGS="-g -O2 -ffree-line-length-none" --with-linalg-libs="-L${openblas_path}/ -lblas -llapack" --prefix=$ABINIT_INSTALL_DIR + +FC=mpif90 CC=mpicc CXX=mpicxx make multi multi_nprocs=96 + + +[CLEAN] +./clean_build + +[RUN] +run = +binary = +nodes = 1 diff --git a/templates/hdf5/1.10.1/data.hdf5.arm.cpu.config b/templates/hdf5/1.10.1/data.hdf5.arm.cpu.config index 9fda53ba43f12dfda47b6da518c1b82d723a30bc..4408e90e8fcdf472d0426cf552c5f58ca369715a 100644 --- a/templates/hdf5/1.10.1/data.hdf5.arm.cpu.config +++ b/templates/hdf5/1.10.1/data.hdf5.arm.cpu.config @@ -26,7 +26,7 @@ binary_dir = case_dir = [BUILD] -./jarvis -install hdf5/1.10.1 clang+mpi +./jarvis -install hdf5/1.10.1/clang clang+mpi [RUN] run =