diff --git a/README.md b/README.md
index b71739b3036aa3d88c4681a060fd725abbfff894..5b07db44db5c22e5ff796e50e7a0d8c5eb7eb9d3 100644
--- a/README.md
+++ b/README.md
@@ -12,10 +12,10 @@
- 所有配置仅用一个文件记录，HPC应用部署到不同的机器仅需修改配置文件.
- 日志管理系统自动记录HPC应用部署过程中的所有信息.
- 软件本身无需编译开箱即用，仅依赖Python环境.
+- HPC应用容器化-目前QE已经实现，参考container目录.
- (未来) 集成HPC领域常用性能调优手段、核心算法.
- (未来) 集群性能分析工具.
- (未来) 智能调优.
-- (未来) HPC应用[容器化](https://catalog.ngc.nvidia.com/orgs/hpc/containers/quantum_espresso).
### 目录结构
@@ -30,7 +30,7 @@
| src | 贾维斯源码 | |
| templates | 常用HPC应用的配置模板 | |
| test | 贾维斯测试用例 | |
-| workload | 常用HPC应用的算例合集 | |
+| workloads | 常用HPC应用的算例合集 | |
| init.sh | 贾维斯初始化文件 | |
| jarvis | 贾维斯启动入口 | |
@@ -60,25 +60,25 @@
1.下载包解压之后初始化
```
-source init.sh
+source ./init.sh
```
2.修改data.config或者套用现有模板，各配置项说明如下所示：
-| 配置项 | 说明 | 示例 |
-| :----------: | :--------------------------------------------------------- | :----------------------------------------------------------- |
-| [SERVER] | 服务器节点列表，多节点时用于自动生成hostfile，每行一个节点 | 11.11.11.11 |
-| [DOWNLOAD] | 每行一个软件的版本和下载链接，默认下载到downloads目录 | cmake/3.16.4 https://cmake.org/files/v3.16/cmake-3.16.4.tar.gz |
-| [DEPENDENCY] | HPC应用依赖安装脚本 | ./jarvis -install gcc/9.3.1 com
module use ./software/modulefiles
module load gcc9 |
-| [ENV] | HPC应用编译运行环境配置 | source env.sh |
-| [APP] | HPC应用信息，包括应用名、构建路径、二进制路径、算例路径 | app_name = CP2K
build_dir = /home/cp2k-8.2/
binary_dir = /home/CP2K/cp2k-8.2/bin/
case_dir = /home/CP2K/cp2k-8.2/benchmarks/QS/ |
-| [BUILD] | HPC应用构建脚本 | make -j 128 |
-| [CLEAN] | HPC应用编译清理脚本 | make -j 128 clean |
-| [RUN] | HPC应用运行配置，包括前置命令、应用命令和节点个数 | run = mpi
binary = cp2k.psmp H2O-256.inp
nodes = 1 |
-| [BATCH] | HPC应用批量运行命令 | #!/bin/bash
nvidia-smi -pm 1
nvidia-smi -ac 1215,1410 |
-| [PERF] | 性能工具额外参数 | |
+| 配置项 | 说明 | 示例 |
+| :----------: | :----------------------------------------------------------- | :----------------------------------------------------------- |
+| [SERVER] | 服务器节点列表，多节点时用于自动生成hostfile，每行一个节点 | 11.11.11.11 |
+| [DOWNLOAD] | 每行一个软件的版本和下载链接，默认下载到downloads目录(可设置别名) | cmake/3.16.4 https://cmake.org/files/v3.16/cmake-3.16.4.tar.gz 别名 |
+| [DEPENDENCY] | HPC应用依赖安装脚本 | ./jarvis -install gcc/9.3.1 com
module use ./software/modulefiles
module load gcc9 |
+| [ENV] | HPC应用编译运行环境配置 | source env.sh |
+| [APP] | HPC应用信息，包括应用名、构建路径、二进制路径、算例路径 | app_name = CP2K
build_dir = /home/cp2k-8.2/
binary_dir = /home/CP2K/cp2k-8.2/bin/
case_dir = /home/CP2K/cp2k-8.2/benchmarks/QS/ |
+| [BUILD] | HPC应用构建脚本 | make -j 128 |
+| [CLEAN] | HPC应用编译清理脚本 | make -j 128 clean |
+| [RUN] | HPC应用运行配置，包括前置命令、应用命令和节点个数 | run = mpi
binary = cp2k.psmp H2O-256.inp
nodes = 1 |
+| [BATCH] | HPC应用批量运行命令 | #!/bin/bash
nvidia-smi -pm 1
nvidia-smi -ac 1215,1410 |
+| [PERF] | 性能工具额外参数 | |
-3.一键下载依赖（仅针对无需鉴权的链接，否则需要自行下载）
+3.一键下载依赖（仅针对无需鉴权的链接，否则需要自行下载到downloads目录）
```
./jarvis -d
@@ -105,7 +105,7 @@ option支持列表如下所示
| icc | 使用当前icc进行编译 | software/libs/icc |
| icc+mpi | 使用当前icc+当前mpi进行编译 | software/libs/icc/mpi |
| com | 安装编译器 | software/compiler |
-| any | 安装工具软件 | software/compiler/utils |
+| any | 安装工具软件 | software/utils |
注意，如果软件为MPI通信软件（如hmpi、openmpi），会安装到software/mpi目录
@@ -117,8 +117,6 @@ eg:
./jarvis -install openmpi/4.1.2 gcc #使用gcc编译openmpi 4.1.2版本
```
-
-
5.一键安装所有依赖
```
diff --git a/container/openeuler-kgcc9-openmpi4-qe-6.4.def b/container/openeuler-kgcc9-openmpi4-qe-6.4.def
new file mode 100644
index 0000000000000000000000000000000000000000..b17dd62f2276b4014658b9d8adcc26ca93950cb7
--- /dev/null
+++ b/container/openeuler-kgcc9-openmpi4-qe-6.4.def
@@ -0,0 +1,41 @@
+BootStrap: docker
+From: openeuler/openeuler
+
+%environment
+ source /etc/profile || true
+ cd /hpcrunner
+ source env.sh
+
+%post
+ # Install the necessary development environment
+ yum install -y environment-modules git dmidecode pciutils wget vim
+ # Install base gcc
+ yum install -y gcc gcc-c++ gcc-gfortran glibc-devel make libgfortran
+ # install network package
+ yum install tcsh tcl lsof tk -y
+ source /etc/profile || true
+ git config --global http.sslVerify false
+ git clone https://gitee.com/openeuler/hpcrunner
+ cd hpcrunner
+ source ./init.sh
+ ./jarvis -i
+ cp ./templates/qe/6.4/data.qe.container.config .
+ wget --no-check-certificate https://github.com/QEF/q-e/archive/refs/tags/qe-6.4.1.tar.gz
+ tar -xzvf qe-6.4.1.tar.gz
+ # Modify the case path
+ sed -i 's/pseudopotentials\.d/\/hpcrunner\/workloads\/QE\/qe-test\/pseudopotentials\.d/g' ./workloads/QE/qe-test/test_3.in
+ # Switch config
+ ./jarvis -use data.qe.container.config
+ # download dependency
+ ./jarvis -d
+ # install dependency
+ ./jarvis -dp
+ # build hpc
+ ./jarvis -b
+ # run hpc
+ ./jarvis -r
+ # clean tmp directory
+ rm -rf downloads tmp
+
+%labels
+ Author fang
\ No newline at end of file
diff --git a/package/openmpi/4.1.2/IB/install.sh b/package/openmpi/4.1.2/IB/install.sh
new file mode 100644
index 0000000000000000000000000000000000000000..6b93da002460d131b4bd8651555e802edb349b31
--- /dev/null
+++ b/package/openmpi/4.1.2/IB/install.sh
@@ -0,0 +1,8 @@
+#!/bin/bash
+set -x
+set -e
+cd ${JARVIS_TMP}
+tar -xvf ${JARVIS_DOWNLOAD}/openmpi-4.1.2.tar.gz
+cd openmpi-4.1.2
+./configure CC=gcc CXX=g++ FC=gfortran --prefix=$1 --enable-pretty-print-stacktrace --enable-orterun-prefix-by-default --with-knem=/opt/knem-1.1.4.90mlnx1/ --with-hcoll=/opt/mellanox/hcoll/ --with-cma --with-ucx --enable-mpi1-compatibility
+make -j install
diff --git a/package/openmpi/4.1.2/install.sh b/package/openmpi/4.1.2/install.sh
index 6b93da002460d131b4bd8651555e802edb349b31..581eae2a5db545803b5598e7e57bd3783a53e600 100644
--- a/package/openmpi/4.1.2/install.sh
+++ b/package/openmpi/4.1.2/install.sh
@@ -4,5 +4,5 @@ set -e
cd ${JARVIS_TMP}
tar -xvf ${JARVIS_DOWNLOAD}/openmpi-4.1.2.tar.gz
cd openmpi-4.1.2
-./configure CC=gcc CXX=g++ FC=gfortran --prefix=$1 --enable-pretty-print-stacktrace --enable-orterun-prefix-by-default --with-knem=/opt/knem-1.1.4.90mlnx1/ --with-hcoll=/opt/mellanox/hcoll/ --with-cma --with-ucx --enable-mpi1-compatibility
+./configure CC=gcc CXX=g++ FC=gfortran --prefix=$1 --enable-pretty-print-stacktrace --enable-orterun-prefix-by-default --enable-mpi1-compatibility
make -j install
diff --git a/src/analysis.py b/src/analysis.py
index 8e68366e0e28fb9aa41558445b7f795152412dba..d8a3bf689ff496304101db1bf7588a65eb11b388 100644
--- a/src/analysis.py
+++ b/src/analysis.py
@@ -154,8 +154,11 @@ class Install:
return version.split('.')[0]
def is_mpi_software(self, software_name):
- mpis = ['hmpi', 'openmpi', 'hpcx']
- return software_name in mpis
+ mpis = ['hmpi', 'openmpi', 'hpcx', 'mpich']
+ for mpi in mpis:
+ if software_name.startswith(mpi):
+ return True
+ return False
def add_mpi_path(self, software_info, install_path):
if not software_info['is_use_mpi']:
@@ -492,6 +495,7 @@ class Download:
self.ROOT = os.getcwd()
self.download_list = self.tool.gen_list(Data.download_info)
self.download_path = os.path.join(self.ROOT, 'downloads')
+ self.package_path = os.path.join(self.ROOT, 'package')
def check_network(self):
print(f"start network checking")
@@ -510,40 +514,43 @@ yum makecache
'''
self.exe.exec_raw(repo_cmd)
- def gen_wget_url(self, out_dir='./downloads', url=''):
+ def gen_wget_url(self, out_dir='./downloads', url='', filename=''):
head = "wget --no-check-certificate"
- out_para = "-P"
- download_url = f'{head} {out_para} {out_dir} {url}'
+ file_path = os.path.join(out_dir, filename)
+ download_url = f'{head} {url} -O {file_path}'
return download_url
def download(self):
print(f"start download")
- url_links = []
+ filename_url_map = {}
self.tool.mkdirs(self.download_path)
download_flag = False
# create directory
for url_info in self.download_list:
url_list = url_info.split(' ')
- if len(url_list) != 2:
+ if len(url_list) < 2:
continue
software_info = url_list[0].strip()
url_link = url_list[1].strip()
- url_links.append(url_link)
+ filename = os.path.basename(url_link)
+ if len(url_list) == 3:
+ filename = url_list[2].strip()
+ filename_url_map[filename] = url_link
# create software directory
- software_path = os.path.join(self.ROOT, 'package', software_info)
+ software_path = os.path.join(self.package_path, software_info)
self.tool.mkdirs(software_path)
# create install script
install_script = os.path.join(software_path, "install.sh")
self.tool.mkfile(install_script)
+ print(filename_url_map)
# start download
- for url in url_links:
+ for filename, url in filename_url_map.items():
download_flag = True
- filename = os.path.basename(url)
file_path = os.path.join(self.download_path, filename)
if os.path.exists(file_path):
self.tool.prt_content(f"FILE {filename} already DOWNLOADED")
continue
- download_url = self.gen_wget_url(self.download_path, url)
+ download_url = self.gen_wget_url(self.download_path, url, filename)
self.tool.prt_content("DOWNLOAD " + filename)
output = os.popen(download_url)
data = output.read()
diff --git a/templates/qe/6.4/data.qe.container.config b/templates/qe/6.4/data.qe.container.config
new file mode 100644
index 0000000000000000000000000000000000000000..b9ea99efe2f55c9c1ab475d3f6a93c55a194edc0
--- /dev/null
+++ b/templates/qe/6.4/data.qe.container.config
@@ -0,0 +1,45 @@
+[SERVER]
+11.11.11.11
+
+[DOWNLOAD]
+kgcc/9.3.1 https://mirrors.huaweicloud.com/kunpeng/archive/compiler/kunpeng_gcc/gcc-9.3.1-2021.03-aarch64-linux.tar.gz
+openmpi/4.1.2 https://download.open-mpi.org/release/open-mpi/v4.1/openmpi-4.1.2.tar.gz
+
+[DEPENDENCY]
+./jarvis -install kgcc/9.3.1 com
+module purge
+module use ./software/modulefiles
+module load kgcc9/9.3.1
+export CC=`which gcc`
+export CXX=`which g++`
+export FC=`which gfortran`
+./jarvis -install openmpi/4.1.2 gcc
+module load openmpi4/4.1.2
+#test if mpi is normal
+./jarvis -bench mpi
+
+[ENV]
+module purge
+module use ./software/modulefiles
+module load kgcc9
+module load openmpi4/4.1.2
+
+[APP]
+app_name = QE
+build_dir = /hpcrunner/q-e-qe-6.4.1/
+binary_dir = /hpcrunner/q-e-qe-6.4.1/bin/
+case_dir = /hpcrunner/workloads/QE/qe-test
+
+[BUILD]
+./configure F90=gfortran F77=gfortran MPIF90=mpifort MPIF77=mpifort CC=mpicc FCFLAGS="-O3" CFLAGS="-O3" --with-scalapack=no --enable-openmp
+make -j 96 pwall
+make install
+
+[CLEAN]
+make clean
+
+[RUN]
+#container-run = mpirun --allow-run-as-root -x OMP_NUM_THREADS=1 -np 96 singularity exec xx.sif /hpcrunner/q-e-qe-6.4.1/bin pw.x -input /hpcrunner/workloads/QE/qe-test/test_3.in
+run = mpirun --allow-run-as-root -x OMP_NUM_THREADS=1 -np 96
+binary = pw.x -input test_3.in
+nodes = 1
\ No newline at end of file
diff --git a/templates/qe/6.4/data.qe.test.config b/templates/qe/6.4/data.qe.test.config
index 59254e0e8b21c6888b0d364119129e0c3721e7a5..b46531a8738f5e287285fb69a2bffcd92f281df0 100644
--- a/templates/qe/6.4/data.qe.test.config
+++ b/templates/qe/6.4/data.qe.test.config
@@ -1,6 +1,10 @@
[SERVER]
11.11.11.11
+[DOWNLOAD]
+kgcc/9.3.1 https://mirrors.huaweicloud.com/kunpeng/archive/compiler/kunpeng_gcc/gcc-9.3.1-2021.03-aarch64-linux.tar.gz
+openmpi/4.1.2 https://download.open-mpi.org/release/open-mpi/v4.1/openmpi-4.1.2.tar.gz
+
[DEPENDENCY]
./jarvis -install kgcc/9.3.1 com
module purge
@@ -9,7 +13,7 @@ module load kgcc9/9.3.1
export CC=`which gcc`
export CXX=`which g++`
export FC=`which gfortran`
-./jarvis -install openmpi/4.1.2/ gcc
+./jarvis -install openmpi/4.1.2 gcc
module load openmpi4/4.1.2
#test if mpi is normal
./jarvis -bench mpi
diff --git a/templates/qe/6.4/data.qe.test.opt.config b/templates/qe/6.4/data.qe.test.opt.config
index b191dcb5b6b7a92e60b412fba6ed046f2da15061..78cf7e01af1340095e60369ba277a622123887fa 100644
--- a/templates/qe/6.4/data.qe.test.opt.config
+++ b/templates/qe/6.4/data.qe.test.opt.config
@@ -1,6 +1,13 @@
[SERVER]
11.11.11.11
+[DOWNLOAD]
+bisheng/2.1.0 https://mirrors.huaweicloud.com/kunpeng/archive/compiler/bisheng_compiler/bisheng-compiler-2.1.0-aarch64-linux.tar.gz
+hmpi/1.1.1 https://github.com/kunpengcompute/hucx/archive/refs/tags/v1.1.1-huawei.zip hucx-1.1.1-huawei.zip
+hmpi/1.1.1 https://github.com/kunpengcompute/hmpi/archive/refs/tags/v1.1.1-huawei.zip hmpi-1.1.1-huawei.zip
+hmpi/1.1.1 https://github.com/kunpengcompute/xucg/archive/refs/tags/v1.1.1-huawei.zip xucg-1.1.1-huawei.zip
+openblas/0.3.18 https://github.com/xianyi/OpenBLAS/releases/download/v0.3.18/OpenBLAS-0.3.18.tar.gz
+
[DEPENDENCY]
set -x
set -e
diff --git a/templates/singularity/singularity.config b/templates/singularity/singularity.config
index 00846a2fa829d236585303eee71e4d02d85d1d78..04400f4a769cd24415e4089d29d8e40d3edd487f 100644
--- a/templates/singularity/singularity.config
+++ b/templates/singularity/singularity.config
@@ -1,20 +1,26 @@
[SERVER]
11.11.11.11
+[DOWNLOAD]
+go/1.18 https://go.dev/dl/go1.18.linux-arm64.tar.gz
+singrarity/3.9.6 https://github.com/sylabs/singularity/archive/refs/tags/v3.9.6.tar.gz singrarity-3.9.6.tar.gz
+
[DEPENDENCY]
+set -x
set -e
# Install RPM packages for dependencies
sudo yum install -y libseccomp-devel squashfs-tools cryptsetup
./jarvis -install go/1.18 gcc
export PATH=/usr/local/go/bin:$PATH
# Install singrarity from https://github.com/sylabs/singularity.git
+tar -xzvf singrarity-3.9.6.tar.gz
[ENV]
export PATH=/usr/local/go/bin:$PATH
[APP]
app_name = singularity
-build_dir = /tmp/hpcrunner/singularity-ce-3.9.6/
+build_dir = ./singularity-ce-3.9.6/
binary_dir =
case_dir =
diff --git a/wechat-group-qr.png b/wechat-group-qr.png
index 6e758332d01a5f5df5ef516f12791e175e3ee326..9efb322f64d0f8b09c486cb759e40a97b112d1be 100644
Binary files a/wechat-group-qr.png and b/wechat-group-qr.png differ