From 093d8d62e2705864fcf39fdd1a31c9ad5cfc38c4 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?=E9=AB=98=E6=96=87=E5=B0=A7?= <18848977154@163.com>
Date: Mon, 12 May 2025 16:31:49 +0800
Subject: [PATCH 1/2] espressomd

---
 ...ata.espressomd.arm.cpu.bisheng.hmpi.config | 76 +++++++++++++++++++
 1 file changed, 76 insertions(+)
 create mode 100644 templates/espressomd/4.1.4/data.espressomd.arm.cpu.bisheng.hmpi.config

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 0000000..6ff19fc
--- /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
+pip 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 ${JARVIS_DOWNLOAD}/boost_1_72_0.tar.bz2
+mkdir -p boost/1_72_0
+cd boost_1_72_0/
+sed -i "60c #ifdef PTHREAD_STACK_MIN" boost/thread/pthread/thread_data.hpp
+sed -i "61c \\\tif (size<static_cast<std::size_t>(PTHREAD_STACK_MIN)) size=PTHREAD_STACK_MIN;" boost/thread/pthread/thread_data.hpp
+sed -i "59c #if 1" boost/mpl/aux_/integral_wrapper.hpp
+./bootstrap.sh --with-toolset=clang --prefix=${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
-- 
Gitee


From 5e9c4e66b417c6e0d1ddd62ae60e9bc2b38f8544 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?=E9=AB=98=E6=96=87=E5=B0=A7?= <18848977154@163.com>
Date: Tue, 13 May 2025 16:34:57 +0800
Subject: [PATCH 2/2] espressomd

---
 .../4.1.4/data.espressomd.arm.cpu.bisheng.hmpi.config           | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

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
index 6ff19fc..9b3a939 100644
--- 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
@@ -12,7 +12,7 @@ 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
-pip install numpy --upgrade --force-reinstall
+pip3 install numpy --upgrade --force-reinstall
 pip3 install cython
 sudo dnf install python3-devel -y
 ./jarvis -install hpckit/2024.12.30 any
-- 
Gitee