diff --git a/templates/espressomd/4.1.4/data.espressomd.arm.cpu.bisheng.hmpi.config b/templates/espressomd/4.1.4/data.espressomd.arm.cpu.bisheng.hmpi.config new file mode 100644 index 0000000000000000000000000000000000000000..9b3a939d4e4ac597c86e6a479e5e170c98b243ed --- /dev/null +++ b/templates/espressomd/4.1.4/data.espressomd.arm.cpu.bisheng.hmpi.config @@ -0,0 +1,76 @@ +[SERVER] +11.11.11.11 + +[DOWNLOAD] +ESPResSo/4.1.4 https://github.com/espressomd/espresso/releases/download/4.1.4/espresso-4.1.4.tar.gz +boost/1.72.0 https://nchc.dl.sourceforge.net/project/boost/boost/1.72.0/boost_1_72_0.tar.bz2 + +[DEPENDENCY] +set -e +set -x + +yum install zlib-devel git cmake make git vim tar time glibc-headers gcc-c++ -y +yum install fftw-devel fftw3-devel -y +yum install libxml2-devel libxslt-devel cmake -y +pip3 install numpy --upgrade --force-reinstall +pip3 install cython +sudo dnf install python3-devel -y +./jarvis -install hpckit/2024.12.30 any +module use ./software/utils/hpckit/2024.12.30/HPCKit/24.12.30/modulefiles +module purge +module add bisheng/compiler4.1.0/bishengmodule bisheng/hmpi2.4.3/hmpi +export CC=`which clang` +export CXX=`which clang++` +export FC=`which flang` +./jarvis -install fftw/3.3.8 clang+mpi +module use ./software/moduledeps/bisheng4.1.0-hmpi2.4.3 +module load fftw/3.3.8 +tar -vzxf ${JARVIS_DOWNLOAD}/espresso-4.1.4.tar.gz +tar -xf ${JARVIS_DOWNLOAD}/boost_1_72_0.tar.bz2 +mkdir -p boost/1_72_0 +cd boost_1_72_0/ +sed -i "60c #ifdef PTHREAD_STACK_MIN" boost/thread/pthread/thread_data.hpp +sed -i "61c \\\tif (size(PTHREAD_STACK_MIN)) size=PTHREAD_STACK_MIN;" boost/thread/pthread/thread_data.hpp +sed -i "59c #if 1" boost/mpl/aux_/integral_wrapper.hpp +./bootstrap.sh --with-toolset=clang --prefix=${JARVIS_ROOT}/boost/1_72_0 +sed -i '$ a\using mpi : mpicxx ;' project-config.jam +./b2 install --prefix=${JARVIS_ROOT}/boost/1_72_0 toolset=clang +export Boost_INCLUDE_PATH=${JARVIS_ROOT}/boost/1_72_0/include + + +[ENV] +module use software/utils/hpckit/2024.12.30/HPCKit/24.12.30/modulefiles +module purge +module add bisheng/compiler4.1.0/bishengmodule bisheng/hmpi2.4.3/hmpi +export CC=`which clang` +export CXX=`which clang++` +export FC=`which flang` +module use ./software/moduledeps/bisheng4.1.0-hmpi2.4.3 +module load fftw/3.3.8 + +[APP] +app_name = espresso +build_dir = ${JARVIS_ROOT}/espresso/ +binary_dir = +case_dir = ${JARVIS_ROOT}/espresso/build/ + +[BUILD] +sed -i "25i\SET(CMAKE_INCLUDE_PATH ${CMAKE_INCLUDE_PATH} \"${JARVIS_ROOT}/software/libs/bisheng4.1.0/hmpi2.4.3/fftw/3.3.8/include\")" cmake/FindFFTW3.cmake +sed -i "26i\SET(CMAKE_LIBRARY_PATH ${CMAKE_LIBRARY_PATH} \"${JARVIS_ROOT}/software/libs/bisheng4.1.0/hmpi2.4.3/fftw/3.3.8/lib\")" cmake/FindFFTW3.cmake +mkdir build +cd build +cmake .. -DBOOST_ROOT=${JARVIS_ROOT}/boost/1_72_0 -DBoost_INCLUDE_DIR=${JARVIS_ROOT}/boost/1_72_0/include +make + +[CLEAN] +make clean + +[RUN] +run = { time -p mpirun --allow-run-as-root -np 8 -mca pml ucx -mca btl ^vader,tcp,openib,uct -x UCX_TLS=self,sm --bind-to core --map-by socket --rank-by core -x UCX_BUILTIN_ALLREDUCE_ALGORITHM=8 ./pypresso ../samples/constraints.py > run.log ;} 2>>run.log && cat run.log +binary = +nodes = 1 + +[PERF] +perf= +nsys= +ncu=--target-processes all