From 5abf6844f4ee6dc832d4711879a1743e510fb08c Mon Sep 17 00:00:00 2001 From: binshuo zu Date: Tue, 30 Aug 2022 23:37:28 +0800 Subject: [PATCH] feat: add qmcpack config --- ...peneuler-bisheng2-hmpi1-qmcpack-3.13.0.def | 35 + ...eneuler-gcc-9.3.0-hmpi1-qmcpack-3.13.0.def | 35 + ...25\346\212\245\345\221\212\343\200\213.md" | 1191 +++++++++++++++++ ...15\346\214\207\345\215\227\343\200\213.md" | 380 ++++++ package/boost/1.72.0/clang/install.sh | 1 + package/cmake/3.23.1/install.sh | 4 +- package/libxml2/2.10.1/install.sh | 13 + .../3.13.0/data.qmcpack.amd.cpu.config | 65 + .../3.13.0/data.qmcpack.arm.cpu.config | 64 + test/test-qmcpack.sh | 16 + 10 files changed, 1802 insertions(+), 2 deletions(-) create mode 100644 container/openeuler-bisheng2-hmpi1-qmcpack-3.13.0.def create mode 100644 container/openeuler-gcc-9.3.0-hmpi1-qmcpack-3.13.0.def create mode 100644 "doc/qmcpack/3.13.0/\343\200\212\345\237\272\344\272\216openEuler\347\232\204QMCPACK\350\275\257\344\273\266\346\265\213\350\257\225\346\212\245\345\221\212\343\200\213.md" create mode 100644 "doc/qmcpack/3.13.0/\343\200\212\345\237\272\344\272\216openEuler\347\232\204QMCPACK\350\275\257\344\273\266\347\247\273\346\244\215\346\214\207\345\215\227\343\200\213.md" mode change 100644 => 100755 package/cmake/3.23.1/install.sh create mode 100755 package/libxml2/2.10.1/install.sh create mode 100644 templates/qmcpack/3.13.0/data.qmcpack.amd.cpu.config create mode 100644 templates/qmcpack/3.13.0/data.qmcpack.arm.cpu.config create mode 100755 test/test-qmcpack.sh diff --git a/container/openeuler-bisheng2-hmpi1-qmcpack-3.13.0.def b/container/openeuler-bisheng2-hmpi1-qmcpack-3.13.0.def new file mode 100644 index 0000000..ef302b9 --- /dev/null +++ b/container/openeuler-bisheng2-hmpi1-qmcpack-3.13.0.def @@ -0,0 +1,35 @@ +BootStrap: docker +From: openeuler/openeuler + +%environment + source /etc/profile || true + source /etc/profile.d/modules.sh + cd /hpcrunner + source init.sh + source env.sh + +%post + # Install the necessary development environment + yum install -y environment-modules git wget unzip make flex tar + source /etc/profile || true + git config --global http.sslVerify false + git clone https://gitee.com/openeuler/hpcrunner + cd hpcrunner + source ./init.sh + ./jarvis -i + # Switch config + ./jarvis -use templates/qmcpack/3.13.0/data.qmcpack.arm.cpu.config + # download dependency + ./jarvis -d + # install dependency + ./jarvis -dp + # build qmcpack + ./jarvis -b + # run test + ./jarvis -r + # clean cache and downloads directory + yum clean all + rm -rf downloads + +%labels + Author Zu diff --git a/container/openeuler-gcc-9.3.0-hmpi1-qmcpack-3.13.0.def b/container/openeuler-gcc-9.3.0-hmpi1-qmcpack-3.13.0.def new file mode 100644 index 0000000..a71a5e4 --- /dev/null +++ b/container/openeuler-gcc-9.3.0-hmpi1-qmcpack-3.13.0.def @@ -0,0 +1,35 @@ +BootStrap: docker +From: openeuler/openeuler + +%environment + source /etc/profile || true + source /etc/profile.d/modules.sh + cd /hpcrunner + source env.sh + +%post + # Install the necessary development environment + yum install -y environment-modules git flex wget vim tar unzip coreutils + # Install base gcc + yum install -y gcc gcc-c++ gcc-gfortran glibc-devel make libgfortran + source /etc/profile || true + git config --global http.sslVerify false + git clone https://gitee.com/openeuler/hpcrunner.git + cd hpcrunner + source ./init.sh + ./jarvis -i + # Switch config + ./jarvis -use templates/qmcpack/3.13.0/data.qmcpack.amd.cpu.config + # downloads qmcpack + ./jarvis -d + # install dependency + ./jarvis -dp + # build qmcpack + ./jarvis -b + # run qmcpack + ./jarvis -r + # clean downloads directory + rm -rf downloads + +%labels + Author Zu \ No newline at end of file diff --git "a/doc/qmcpack/3.13.0/\343\200\212\345\237\272\344\272\216openEuler\347\232\204QMCPACK\350\275\257\344\273\266\346\265\213\350\257\225\346\212\245\345\221\212\343\200\213.md" "b/doc/qmcpack/3.13.0/\343\200\212\345\237\272\344\272\216openEuler\347\232\204QMCPACK\350\275\257\344\273\266\346\265\213\350\257\225\346\212\245\345\221\212\343\200\213.md" new file mode 100644 index 0000000..f895a03 --- /dev/null +++ "b/doc/qmcpack/3.13.0/\343\200\212\345\237\272\344\272\216openEuler\347\232\204QMCPACK\350\275\257\344\273\266\346\265\213\350\257\225\346\212\245\345\221\212\343\200\213.md" @@ -0,0 +1,1191 @@ +# 《基于openEuler的QMCPACK软件测试报告》 + +## 1.规范性自检 + +项目使用了Clang-Format对文件进行格式化 + +Clang-Format是一个广泛使用的C++代码格式化器。我们在使用编辑器的缩进（TAB）功能时，由于不同编辑器的差别，有的插入的是制表符，有的是2个空格，有的是4个空格。这样如果别人用另一个编辑器来阅读程序时，可能会由于缩进的不同，导致阅读效果一团糟。为了解决这个问题，使用C++开发了一个插件，它可以自动重新缩进，并手动指定空格的数量，自动格式化源文件。它是可以通过命令行使用，也可以作为插件，在其他IDE中使用。 + +文件格式化配置参考文件`src/.clang-format`，文件内容如下 + +```clang-format +--- +Language: Cpp +AccessModifierOffset: -2 +AlignAfterOpenBracket: Align +AlignConsecutiveAssignments: true +AlignConsecutiveDeclarations: false +AlignEscapedNewlines: Left +AlignOperands: false +AlignTrailingComments: true +AllowAllParametersOfDeclarationOnNextLine: false +AllowShortBlocksOnASingleLine: true +AllowShortCaseLabelsOnASingleLine: false +AllowShortFunctionsOnASingleLine: All +AllowShortIfStatementsOnASingleLine: false +AllowShortLoopsOnASingleLine: false +AlwaysBreakAfterDefinitionReturnType: None +AlwaysBreakAfterReturnType: None +AlwaysBreakBeforeMultilineStrings: false +AlwaysBreakTemplateDeclarations: true +BinPackArguments: true +BinPackParameters: false +BraceWrapping: + AfterClass: true + AfterControlStatement: true + AfterEnum: true + AfterFunction: true + AfterNamespace: true + AfterObjCDeclaration: true + AfterStruct: true + AfterUnion: true + AfterExternBlock: true + BeforeCatch: true + BeforeElse: true + IndentBraces: false + SplitEmptyFunction: false + SplitEmptyRecord: false + SplitEmptyNamespace: false +BreakBeforeBinaryOperators: None +BreakBeforeBraces: Custom +BreakBeforeInheritanceComma: false +BreakBeforeTernaryOperators: true +BreakConstructorInitializersBeforeComma: false +BreakConstructorInitializers: BeforeColon +BreakAfterJavaFieldAnnotations: false +BreakStringLiterals: true +ColumnLimit: 120 +CommentPragmas: '^ IWYU pragma:' +CompactNamespaces: false +ConstructorInitializerAllOnOneLineOrOnePerLine: true +ConstructorInitializerIndentWidth: 4 +ContinuationIndentWidth: 4 +Cpp11BracedListStyle: true +DerivePointerAlignment: false +DisableFormat: false +ExperimentalAutoDetectBinPacking: false +FixNamespaceComments: true +ForEachMacros: + - foreach + - Q_FOREACH + - BOOST_FOREACH +IncludeBlocks: Preserve +IncludeCategories: + - Regex: '^"(llvm|llvm-c|clang|clang-c)/' + Priority: 2 + - Regex: '^(<|"(gtest|gmock|isl|json)/)' + Priority: 3 + - Regex: '.*' + Priority: 1 +IncludeIsMainRegex: '(Test)?$' +IndentCaseLabels: false +IndentPPDirectives: None +IndentWidth: 2 +IndentWrappedFunctionNames: true +JavaScriptQuotes: Leave +JavaScriptWrapImports: true +KeepEmptyLinesAtTheStartOfBlocks: false +MacroBlockBegin: '' +MacroBlockEnd: '' +MaxEmptyLinesToKeep: 2 +NamespaceIndentation: None +ObjCBlockIndentWidth: 2 +ObjCSpaceAfterProperty: false +ObjCSpaceBeforeProtocolList: true +PenaltyBreakAssignment: 2 +PenaltyBreakBeforeFirstCallParameter: 30000 +PenaltyBreakComment: 300 +PenaltyBreakFirstLessLess: 120 +PenaltyBreakString: 1000 +PenaltyExcessCharacter: 1000000 +PenaltyReturnTypeOnItsOwnLine: 10000 +PointerAlignment: Left +ReflowComments: false +SortIncludes: false +SortUsingDeclarations: true +SpaceAfterCStyleCast: false +SpaceAfterTemplateKeyword: false +SpaceBeforeAssignmentOperators: true +SpaceBeforeParens: ControlStatements +SpaceInEmptyParentheses: false +SpacesBeforeTrailingComments: 1 +SpacesInAngles: false +SpacesInContainerLiterals: true +SpaceBeforeCtorInitializerColon: true +SpaceBeforeInheritanceColon: true +SpaceBeforeRangeBasedForLoopColon: true +SpaceInEmptyParentheses: false +SpacesInCStyleCastParentheses: false +SpacesInParentheses: false +SpacesInSquareBrackets: false +Standard: Cpp11 +TabWidth: 8 +UseTab: Never +... +``` + +对于当前项目，检查代码规范性，可以通过使用Clang-Format对所有源码进行重新格式化，然后使用git查看文件修改。 + +统计代码不规范内容。 + +### 1.1.选择统计文件类型 + +统计项目文件类型及其文件数量 + +使用python编写脚本文件 + +```python +import os + +print(os.getcwd()) + +def getAllFiles(targetDir): + files = [] + listFiles = os.listdir(targetDir) + for i in range(0, len(listFiles)): + path = os.path.join(targetDir, listFiles[i]) + if os.path.isdir(path): + files.extend(getAllFiles(path)) + elif os.path.isfile(path): + files.append(path) + return files + +all_files = getAllFiles(os.curdir) +type_dict = dict() + +for each_file in all_files: + if os.path.isdir(each_file): + type_dict.setdefault("directory", 0) + type_dict["directory"] += 1 + else: + ext = os.path.splitext(each_file)[1] + type_dict.setdefault(ext, 0) + type_dict[ext] += 1 + +for each_type in dict(sorted(type_dict.items(), reverse=True, key=lambda item: item[1])).keys(): + print("当前文件夹下共有[%s]的文件%d个" % (each_type, type_dict[each_type])) +``` + +在qmcpack项目根目录下运行,运行结果如下 + +```bash +⋊> ~/t/qmcpack-3.13.0 python3 ../count.py +/home/binshuo/tmp/qmcpack-3.13.0 +当前文件夹下共有[.xml]的文件1625个 +当前文件夹下共有[.dat]的文件972个 +当前文件夹下共有[.cpp]的文件848个 +当前文件夹下共有[.h]的文件720个 +当前文件夹下共有[.hpp]的文件452个 +当前文件夹下共有[.py]的文件364个 +当前文件夹下共有[.h5]的文件328个 +当前文件夹下共有[]的文件277个 +当前文件夹下共有[.out]的文件228个 +当前文件夹下共有[.in]的文件191个 +当前文件夹下共有[.txt]的文件183个 +当前文件夹下共有[.output]的文件86个 +当前文件夹下共有[.png]的文件78个 +当前文件夹下共有[.sh]的文件77个 +当前文件夹下共有[.cu]的文件64个 +当前文件夹下共有[.rst]的文件63个 +当前文件夹下共有[.inp]的文件62个 +当前文件夹下共有[.error]的文件46个 +当前文件夹下共有[.cobaltlog]的文件46个 +当前文件夹下共有[.cuh]的文件34个 +当前文件夹下共有[.cmake]的文件28个 +当前文件夹下共有[.c]的文件26个 +当前文件夹下共有[.csh]的文件25个 +当前文件夹下共有[.cc]的文件22个 +当前文件夹下共有[.pdf]的文件22个 +当前文件夹下共有[.md]的文件21个 +当前文件夹下共有[.xyz]的文件21个 +当前文件夹下共有[.upf]的文件16个 +当前文件夹下共有[.bib]的文件16个 +当前文件夹下共有[.ncpp]的文件12个 +当前文件夹下共有[.jpg]的文件12个 +当前文件夹下共有[.qmc]的文件12个 +当前文件夹下共有[.err]的文件11个 +当前文件夹下共有[.gamess]的文件10个 +当前文件夹下共有[.tex]的文件10个 +当前文件夹下共有[.eps]的文件10个 +当前文件夹下共有[.qmca]的文件9个 +当前文件夹下共有[.xsd]的文件9个 +当前文件夹下共有[.xsf]的文件9个 +当前文件夹下共有[.dot]的文件9个 +当前文件夹下共有[.dox]的文件9个 +当前文件夹下共有[.chk]的文件8个 +当前文件夹下共有[.icc]的文件7个 +当前文件夹下共有[.POSCAR]的文件7个 +当前文件夹下共有[.pl]的文件7个 +当前文件夹下共有[.yaml]的文件6个 +当前文件夹下共有[.plt]的文件6个 +当前文件夹下共有[.diff]的文件6个 +当前文件夹下共有[.log]的文件5个 +当前文件夹下共有[.gms]的文件5个 +当前文件夹下共有[.fci]的文件4个 +当前文件夹下共有[.gbs]的文件4个 +当前文件夹下共有[.bas]的文件4个 +当前文件夹下共有[.pbs]的文件3个 +当前文件夹下共有[.files]的文件3个 +当前文件夹下共有[.css]的文件3个 +当前文件夹下共有[.graffle]的文件3个 +当前文件夹下共有[.UPF]的文件2个 +当前文件夹下共有[.sub]的文件2个 +当前文件夹下共有[.hdf5]的文件2个 +当前文件夹下共有[.bat]的文件2个 +当前文件夹下共有[.supp]的文件2个 +当前文件夹下共有[.yml]的文件2个 +当前文件夹下共有[.su]的文件2个 +当前文件夹下共有[.data]的文件2个 +当前文件夹下共有[.html]的文件2个 +当前文件夹下共有[.cfg]的文件2个 +当前文件夹下共有[.doc]的文件2个 +当前文件夹下共有[.sty]的文件2个 +当前文件夹下共有[.pptx]的文件2个 +当前文件夹下共有[.el]的文件2个 +当前文件夹下共有[.settings]的文件1个 +当前文件夹下共有[.scf]的文件1个 +当前文件夹下共有[.csv]的文件1个 +当前文件夹下共有[.dets]的文件1个 +当前文件夹下共有[.fci-Natorb]的文件1个 +当前文件夹下共有[.dump]的文件1个 +当前文件夹下共有[.json]的文件1个 +当前文件夹下共有[.sample]的文件1个 +当前文件夹下共有[.mol]的文件1个 +当前文件夹下共有[.gpw]的文件1个 +当前文件夹下共有[.bibtex]的文件1个 +当前文件夹下共有[.hpp_]的文件1个 +当前文件夹下共有[.iml]的文件1个 +当前文件夹下共有[.CHGCAR]的文件1个 +当前文件夹下共有[.IBZKPT]的文件1个 +当前文件夹下共有[.OSZICAR]的文件1个 +当前文件夹下共有[.KPOINTS]的文件1个 +当前文件夹下共有[.PCDAT]的文件1个 +当前文件夹下共有[.OUTCAR]的文件1个 +当前文件夹下共有[.DOSCAR]的文件1个 +当前文件夹下共有[.INCAR]的文件1个 +当前文件夹下共有[.CONTCAR]的文件1个 +当前文件夹下共有[.XDATCAR]的文件1个 +当前文件夹下共有[.EIGENVAL]的文件1个 +当前文件夹下共有[.cif]的文件1个 +当前文件夹下共有[.ug]的文件1个 +当前文件夹下共有[.svg]的文件1个 +当前文件夹下共有[.tag]的文件1个 +``` + +查看上述结果可知主要源码文件后缀名为 `cpp`,`hpp`,`h`,`py`,`sh`,`c`,`csh`,`cc`,`pl`。 + +### 1.2.统计源码总行数 + +统计所有源码文件的代码行数 + +```bash + find ./ -regex ".*\.hpp\|.*\.h\|.*\.cpp"\|.*\.py"\|.*\.sh"\|.*\.c"\|.*\.csh"\|.*\.cc"\|.*\.pl" \ + | xargs wc -l +``` + +统计结果 + +```bash + 281876 total +``` + +### 1.3.统计不符合要求的总行数 + +对文件后缀名为 `cpp`,`hpp`,`h`,`py`,`sh`,`c`,`csh`,`cc`,`pl`, 的所有文件进行格式 +通过git与clang-format结合的方式进行统计 + +```bash +[root@host- src]# find . -regex '.*\.\(cpp\|hpp\)' -exec clang-format -style=./src/.clang-format -i {} \; +[root@host- src]# git commit -m "fomat update" +[master 5d0cd68] fomat update + 217 files changed, 10171 insertions(+), 9688 deletions(-) + rewrite src/Platforms/CUDA/CUDATypeMapping.hpp (60%) + rewrite src/Platforms/OMPTarget/ompBLAS.cpp (64%) + rewrite src/Platforms/ROCm/hipBLAS.hip.cpp (93%) + rewrite src/Platforms/ROCm/hipBLAS.hpp (78%) + rewrite src/Platforms/ROCm/hipblasTypeMapping.hpp (62%) + rewrite src/einspline/bspline_eval_d_std.cpp (90%) + rewrite src/einspline/multi_bspline_eval_d_std3.cpp (84%) + rewrite src/einspline/multi_bspline_eval_s_std3.cpp (85%) + rewrite src/einspline/multi_bspline_eval_z_std3.cpp (82%) + rewrite src/formic/utils/lapack_interface.cpp (84%) +``` + +### 1.4.统计结果 + +综上信息，项目中代码规范性自检检查结果为 + +通过率 : 96.57% 1-9688/281876*100% + +不通过率 : 3.43% 9688/281876*100% + +## 2.功能性测试 + +### 2.1.所选测试案例 + +qmcpack内置了大量的单元测试，可以使用其进行单元测试文件内容。 + +单元测试文件列表（部分）如下 + +```bash +[root@host- build]# tree tests +tests/ +├── CMakeFiles +│   ├── CMakeDirectoryInformation.cmake +│   └── progress.marks +├── cmake_install.cmake +├── converter +│   ├── CMakeFiles +│   │   ├── CMakeDirectoryInformation.cmake +│   │   └── progress.marks +│   ├── cmake_install.cmake +│   ├── converter_test.py +│   ├── CTestTestfile.cmake +│   ├── Makefile +│   ├── pwconverter_test.py +│   ├── test_aldet1 +│   │   ├── aldet1.inp +│   │   ├── aldet1.out +│   │   ├── cmd_args.txt +│   │   ├── gold.structure.xml +│   │   └── gold.wfnoj.xml +│   ├── test_aldet5 +│   │   ├── aldet5.inp +│   │   ├── aldet5.out +│   │   ├── cmd_args.txt +│   │   ├── gold.structure.xml +│   │   └── gold.wfnoj.xml +│   ├── test_aldet6 +│   │   ├── aldet6.inp +│   │   ├── aldet6.out +│   │   ├── cmd_args.txt +│   │   ├── gold.structure.xml +│   │   └── gold.wfnoj.xml +│   ├── test_Be_ccd +│   │   ├── be_ccd.inp +│   │   ├── be_ccd.out +│   │   ├── gold.Input.xml +│   │   ├── gold.structure.xml +│   │   └── gold.wfnoj.xml +│   ├── test_Be_sto3g +│   │   ├── be.inp +│   │   ├── be.out +│   │   └── expect_fail.txt +│   ├── test_Bi_dirac +│   │   ├── Bi.mol +│   │   ├── df_Bi.out +│   │   ├── df.inp +│   │   ├── gold.orbs.h5 +│   │   ├── gold.qmc.in-wfnoj.xml +│   │   ├── gold.structure.xml +│   │   └── gold.wfnoj.xml +│   ├── test_C4_MSD_excited +│   │   ├── C4_AE_Mol_QP.h5 +│   │   ├── cmd_args.txt +│   │   ├── gold.qmc.in-wfnoj.xml +│   │   ├── gold.structure.xml +│   │   ├── gold.wfnoj.xml +│   │   └── orbitals +│   ├── test_C_sto3g +│   │   ├── carbon.inp +│   │   ├── carbon.out +│   │   └── expect_fail.txt +│   ├── test_diamond2_rmg +│   │   ├── diamond2.h5 +│   │   ├── gold.qmc.in-wfnoj.xml +│   │   ├── gold.structure.xml +│   │   ├── gold.wfnoj.xml +│   │   └── input +│   ├── test_HCNp +│   │   ├── gold.Input.txt +│   │   ├── gold.Input.xml +│   │   ├── gold.structure.xml +│   │   ├── gold.wfnoj.xml +│   │   ├── HCN+.inp +│   │   └── HCN+.out +│   ├── test_HDF5_Be_ccd +│   │   ├── be_ccd.inp +│   │   ├── be_ccd.out +│   │   ├── cmd_args.txt +│   │   ├── gold.Input.xml +│   │   ├── gold.orbs.h5 +│   │   ├── gold.structure.xml +│   │   └── gold.wfnoj.xml +│   ├── test_HDF5_FeCO6 +│   │   ├── cmd_args.txt +│   │   ├── FeCO6.inp +│   │   ├── FeCO6.out +│   │   ├── gold.Input.xml +│   │   ├── gold.orbs.h5 +│   │   ├── gold.structure.xml +│   │   └── gold.wfnoj.xml +│   ├── test_He_sto3g +│   │   ├── gold.Input.xml +│   │   ├── gold.structure.xml +│   │   ├── gold.wfnoj.xml +│   │   ├── he.inp +│   │   └── he.out +│   ├── test_LiH_pyscf +│   │   ├── cmd_args.txt +│   │   ├── gold.qmc.in-wfnoj.xml +│   │   ├── gold.structure.xml +│   │   ├── gold.wfnoj.xml +│   │   ├── LiH.h5 +│   │   ├── LiH.py +│   │   ├── LiH.pyscf.out +│   │   └── orbitals +│   ├── test_LiH_pyscf_UHF +│   │   ├── cmd_args.txt +│   │   ├── gold.qmc.in-wfnoj.xml +│   │   ├── gold.structure.xml +│   │   ├── gold.wfnoj.xml +│   │   ├── LiH.h5 +│   │   ├── LiH.py +│   │   ├── LiH.pyscf.out +│   │   └── orbitals +│   ├── test_LiH_qp +│   │   ├── cc-pv5z +│   │   ├── cmd_args.txt +│   │   ├── gold.qmc.in-wfnoj.xml +│   │   ├── gold.structure.xml +│   │   ├── gold.wfnoj.xml +│   │   ├── LiH.qp.out +│   │   ├── LiH.xyz +│   │   ├── orbitals +│   │   ├── QP2QMCACK.h5 +│   │   └── script.sh +│   ├── test_NaCl_qbox +│   │   ├── gold.h5 +│   │   └── qbox.sample +│   ├── test_O2_pwscf +│   │   ├── charge-density.hdf5 +│   │   ├── data-file-schema.xml +│   │   ├── gold.h5 -> /root/hpcrunner/tmp/qmcpack-3.13.0/tests/solids/monoO_noncollinear_1x1x1_pp/o2_45deg_spins.pwscf.h5 +│   │   └── wfc1.hdf5 +│   ├── test_O_ext +│   │   ├── gms.inp +│   │   ├── gms.out +│   │   ├── gold.Input.xml +│   │   ├── gold.structure.xml +│   │   └── gold.wfnoj.xml +│   └── test_O_rmg +│   ├── gold.qmc.in-wfnoj.xml +│   ├── gold.structure.xml +│   ├── gold.wfnoj.xml +│   ├── input +│   └── o.h5 +├── CTestTestfile.cmake +├── estimator +│   ├── CMakeFiles +│   │   ├── CMakeDirectoryInformation.cmake +│   │   └── progress.marks +│   ├── cmake_install.cmake +│   ├── CTestTestfile.cmake +│   └── Makefile +├── heg +│   ├── heg_14_gamma +│   │   ├── CMakeFiles +│   │   │   ├── CMakeDirectoryInformation.cmake +│   │   │   └── progress.marks +│   │   ├── cmake_install.cmake +│   │   ├── CTestTestfile.cmake +│   │   ├── deterministic-heg_14_gamma-sjb-1-1 +... +``` + +在项目根目录下执行命令来运行单元测试和确定性测试 + +```bash +export OMPI_ALLOW_RUN_AS_ROOT=1 +export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1 +ctest -R unit +ctest -R deterministic -LE unstable +``` + +### 2.2.运行结果 + +```bash +[root@host- build]# ctest -R unit +Test project /root/qmcpack-3.13.0/build + Start 1: deterministic-unit_test_io_hdf5 + 1/35 Test #1: deterministic-unit_test_io_hdf5 ........................ Passed 1.67 sec + Start 2: deterministic-unit_test_io_ohmmsdata + 2/35 Test #2: deterministic-unit_test_io_ohmmsdata ................... Passed 0.30 sec + Start 3: deterministic-unit_test_einspline + 3/35 Test #3: deterministic-unit_test_einspline ...................... Passed 0.24 sec + Start 5: deterministic-unit_test_containers_ohmmspete + 4/35 Test #5: deterministic-unit_test_containers_ohmmspete ........... Passed 0.18 sec + Start 6: deterministic-unit_test_containers_ohmmssoa + 5/35 Test #6: deterministic-unit_test_containers_ohmmssoa ............ Passed 0.20 sec + Start 7: deterministic-unit_test_containers_MinimalContainers + 6/35 Test #7: deterministic-unit_test_containers_MinimalContainers ... Passed 0.19 sec + Start 8: deterministic-unit_test_containers_pools + 7/35 Test #8: deterministic-unit_test_containers_pools ............... Passed 0.18 sec + Start 9: deterministic-unit_test_message + 8/35 Test #9: deterministic-unit_test_message ........................ Passed 0.19 sec + Start 10: deterministic-unit_test_message_mpi + 9/35 Test #10: deterministic-unit_test_message_mpi .................... Passed 0.73 sec + Start 11: deterministic-unit_test_cpu +10/35 Test #11: deterministic-unit_test_cpu ............................ Passed 0.21 sec + Start 12: deterministic-unit_test_particle +11/35 Test #12: deterministic-unit_test_particle ....................... Passed 0.37 sec + Start 13: deterministic-unit_test_lattice +12/35 Test #13: deterministic-unit_test_lattice ........................ Passed 0.16 sec + Start 14: deterministic-unit_test_longrange +13/35 Test #14: deterministic-unit_test_longrange ...................... Passed 3.34 sec + Start 15: deterministic-unit_test_particleio +14/35 Test #15: deterministic-unit_test_particleio ..................... Passed 0.17 sec + Start 16: deterministic-unit_test_particle_base +15/35 Test #16: deterministic-unit_test_particle_base .................. Passed 0.18 sec + Start 17: deterministic-unit_test_utilities +16/35 Test #17: deterministic-unit_test_utilities ...................... Passed 0.24 sec + Start 18: deterministic-unit_test_utilities_for_testing +17/35 Test #18: deterministic-unit_test_utilities_for_testing .......... Passed 0.13 sec + Start 19: deterministic-unit_test_numerics +18/35 Test #19: deterministic-unit_test_numerics ....................... Passed 0.21 sec + Start 20: deterministic-unit_test_type_traits +19/35 Test #20: deterministic-unit_test_type_traits .................... Passed 0.17 sec + Start 21: deterministic-unit_test_Concurrency +20/35 Test #21: deterministic-unit_test_Concurrency .................... Passed 0.21 sec + Start 22: deterministic-unit_test_spline2 +21/35 Test #22: deterministic-unit_test_spline2 ........................ Passed 0.23 sec + Start 23: deterministic-unit_test_wavefunction_common +22/35 Test #23: deterministic-unit_test_wavefunction_common ............ Passed 0.30 sec + Start 24: deterministic-unit_test_wavefunction_trialwf +23/35 Test #24: deterministic-unit_test_wavefunction_trialwf ........... Passed 3.89 sec + Start 25: deterministic-unit_test_wavefunction_sposet +24/35 Test #25: deterministic-unit_test_wavefunction_sposet ............ Passed 2.00 sec + Start 26: deterministic-unit_test_wavefunction_jastrow +25/35 Test #26: deterministic-unit_test_wavefunction_jastrow ........... Passed 1.68 sec + Start 27: deterministic-unit_test_wavefunction_determinant +26/35 Test #27: deterministic-unit_test_wavefunction_determinant ....... Passed 5.69 sec + Start 28: deterministic-unit_test_hamiltonian_coulomb +27/35 Test #28: deterministic-unit_test_hamiltonian_coulomb ............ Passed 8.21 sec + Start 29: deterministic-unit_test_hamiltonian_force +28/35 Test #29: deterministic-unit_test_hamiltonian_force .............. Passed 0.90 sec + Start 30: deterministic-unit_test_hamiltonian_ham +29/35 Test #30: deterministic-unit_test_hamiltonian_ham ................ Passed 2.46 sec + Start 31: deterministic-unit_test_estimators +30/35 Test #31: deterministic-unit_test_estimators ..................... Passed 1.22 sec + Start 32: deterministic-unit_test_estimators_mpi +31/35 Test #32: deterministic-unit_test_estimators_mpi ................. Passed 0.87 sec + Start 33: deterministic-unit_test_drivers +32/35 Test #33: deterministic-unit_test_drivers ........................ Passed 2.13 sec + Start 34: deterministic-unit_test_new_drivers +33/35 Test #34: deterministic-unit_test_new_drivers .................... Passed 3.89 sec + Start 35: deterministic-unit_test_drivers_mpi +34/35 Test #35: deterministic-unit_test_drivers_mpi .................... Passed 0.82 sec + Start 45: deterministic-unit_test_tools +35/35 Test #45: deterministic-unit_test_tools .......................... Passed 0.52 sec + +100% tests passed, 0 tests failed out of 35 + +Label Time Summary: +deterministic = 76.56 sec*proc (35 tests) +quality_unknown = 76.56 sec*proc (35 tests + +[root@host- build]# ctest -R deterministic -LE unstable +Test project /root/hpcrunner/tmp/qmcpack-3.13.0/build + Start 1: deterministic-unit_test_io_hdf5 + 1/981 Test #1: deterministic-unit_test_io_hdf5 .............................................................. Passed 0.15 sec + Start 2: deterministic-unit_test_io_ohmmsdata + 2/981 Test #2: deterministic-unit_test_io_ohmmsdata ......................................................... Passed 0.14 sec + Start 3: deterministic-unit_test_einspline + 3/981 Test #3: deterministic-unit_test_einspline ............................................................ Passed 0.14 sec + Start 4: deterministic-integration_dualallocators + 4/981 Test #4: deterministic-integration_dualallocators ..................................................... Passed 0.30 sec + Start 5: deterministic-unit_test_containers_ohmmspete + 5/981 Test #5: deterministic-unit_test_containers_ohmmspete ................................................. Passed 0.13 sec + Start 6: deterministic-unit_test_containers_ohmmssoa + 6/981 Test #6: deterministic-unit_test_containers_ohmmssoa .................................................. Passed 0.14 sec + Start 7: deterministic-unit_test_containers_MinimalContainers + 7/981 Test #7: deterministic-unit_test_containers_MinimalContainers ......................................... Passed 0.14 sec + Start 8: deterministic-unit_test_containers_pools + 8/981 Test #8: deterministic-unit_test_containers_pools ..................................................... Passed 0.13 sec + Start 9: deterministic-unit_test_message + 9/981 Test #9: deterministic-unit_test_message .............................................................. Passed 0.13 sec + Start 10: deterministic-unit_test_message_mpi +10/981 Test #10: deterministic-unit_test_message_mpi .......................................................... Passed 0.72 sec + Start 11: deterministic-unit_test_cpu +11/981 Test #11: deterministic-unit_test_cpu .................................................................. Passed 0.13 sec + Start 12: deterministic-unit_test_particle + ... +977/981 Test #1845: deterministic-diamondC_2x1x1_pp-vmc_gaussian_sdj-1-1-nonlocalecp ............................ Passed 0.04 sec + Start 1867: deterministic-grapheneC_1x1_pp-vmc_sdj_z10-1-1 +978/981 Test #1867: deterministic-grapheneC_1x1_pp-vmc_sdj_z10-1-1 .............................................. Passed 4.48 sec + Start 1868: deterministic-grapheneC_1x1_pp-vmc_sdj_z10-1-1-ionion +979/981 Test #1868: deterministic-grapheneC_1x1_pp-vmc_sdj_z10-1-1-ionion ....................................... Passed 0.04 sec + Start 1869: deterministic-grapheneC_1x1_pp-vmc_sdj_z30-1-1 +980/981 Test #1869: deterministic-grapheneC_1x1_pp-vmc_sdj_z30-1-1 .............................................. Passed 4.02 sec + Start 1870: deterministic-grapheneC_1x1_pp-vmc_sdj_z30-1-1-ionion +981/981 Test #1870: deterministic-grapheneC_1x1_pp-vmc_sdj_z30-1-1-ionion ....................................... Passed 0.04 sec + +100% tests passed, 0 tests failed out of 981 + +Label Time Summary: +QMCPACK = 2176.22 sec*proc (60 tests) +QMCPACK-checking-results = 33.65 sec*proc (877 tests) +deterministic = 2280.86 sec*proc (981 tests) +quality_unknown = 2280.86 sec*proc (981 tests) +unit = 66.23 sec*proc (36 tests) + +Total Test time (real) = 515.67 sec +total time used: 562s +SUCCESSFULLY EXECUTED AT 2022-09-11 10:52:35, CONGRADULATIONS!!! +``` + +测试结果 + +单元测试运行正常，说明各类型函数和功能都响应正常。测试通过。 + +## 3.性能测试 + +### 3.1.测试平台信息对比 + +todo x86 + +| | arm信息 | x86信息 | +| -------- | --------------------------------- | -------------------------------- | +| 操作系统 | openEuler 20.03 (LTS) | openEuler 20.03 (LTS) | +| 内核版本 | 4.19.90-2003.4.0.0036.oe1.aarch64 | 4.19.90-2112.8.0.0131.oe1.x86_64 | + +### 3.2.测试软件环境信息对比 + +| | arm信息 | x86信息 | +| -------- | ------------- | --------- | +| gcc | bisheng 2.1.0 | gcc 9.3.0 | +| mpi | hmpi1.1.1 | hmpi1.1.1 | +| CMake | 3.23.1 | 3.23.1 | +| OpenBLAS | 0.3.18 | 0.3.18 | +| HDF5 | 1.10.1 | 1.10.1 | +| BOOST | 1.72.0 | 1.72.0 | +| FFTW | 3.3.10 | 3.3.10 | +| LibXml2 | 2.10.1 | 2.10.1 | + +### 3.3.测试硬件性能信息对比 + +| | arm信息 | x86信息 | +| ------ | ----------- | -------- | +| cpu | Kunpeng 920 | | +| 核心数 | 16 | 4 | +| 内存 | 32 GB | 8 GB | +| 磁盘io | 1.3 GB/s | 400 MB/s | +| 虚拟化 | KVM | KVM | + +### 3.4.测试选择的案例 + +examples/molecules/H2O 目录下的文件 simple-H2O.xml + +对水分子进行一个简短的扩散蒙特卡罗计算 + +测试文件（部分）如下 + +```xml + + + + + Simple Example of moleculear H2O + + + + + + -1 + + 2.9151687332e-01 -6.5123272502e-01 -1.2188463918e-01 + 5.8423636048e-01 4.2730406357e-01 -4.5964306231e-03 + 3.5228575807e-01 -3.5027014639e-01 5.2644808295e-01 + -5.1686250912e-01 -1.6648002292e+00 6.5837023441e-01 + + + + -1 + + 3.1443445436e-01 6.5068682609e-01 -4.0983449009e-02 + -3.8686061749e-01 -9.3744432997e-02 -6.0456005388e-01 + 2.4978241724e-02 -3.2862514649e-02 -7.2266047173e-01 + -4.0352404772e-01 1.1927734805e+00 5.5610824921e-01 + + + + + + 6 + 4 + 8 + + + 1 + 1 + 1 + + + 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00 + 0.0000000000e+00 -1.4308249289e+00 1.1078707576e+00 + 0.0000000000e+00 1.4308249289e+00 1.1078707576e+00 + + + O H H + + + + + + + + + + + + + + + + + + + + 1 + 64 + 1 + 5 + 100 + 1 + 0.3 + no + + + + 128 + no + 100 + 0.005 + 10 + 200 + yes + + + +``` + +### 3.5.所用函数 + +函数位于文件同级目录下的H2O.HF.wfs.xml文件中 + +```xml +[root@host- example_H2O-1-1]# cat H2O.HF.wfs.xml + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + 8.56319000000000e-01 -1.06750000000000e-02 -9.24550000000000e-02 0.00000000000000e+00 + 0.00000000000000e+00 1.26393000000000e-01 0.00000000000000e+00 0.00000000000000e+00 + -3.68840000000000e-02 0.00000000000000e+00 0.00000000000000e+00 -2.07730000000000e-02 +... + -2.76080000000000e-01 -1.14118000000000e-01 2.65321000000000e-01 -1.84865000000000e-01 + -8.04570000000000e-02 0.00000000000000e+00 0.00000000000000e+00 -4.31949000000000e-01 + + + + + + 8.56319000000000e-01 -1.06750000000000e-02 -9.24550000000000e-02 0.00000000000000e+00 + 0.00000000000000e+00 1.26393000000000e-01 0.00000000000000e+00 0.00000000000000e+00 + -3.68840000000000e-02 0.00000000000000e+00 0.00000000000000e+00 -2.07730000000000e-02 + -1.12000000000000e-04 9.06000000000000e-04 -7.94000000000000e-04 0.00000000000000e+00 +... + -1.84865000000000e-01 -8.04570000000000e-02 0.00000000000000e+00 0.00000000000000e+00 + 4.31949000000000e-01 -9.00582000000000e-01 6.42306000000000e-01 -2.74190000000000e-02 + 0.00000000000000e+00 7.87438000000000e-01 6.93741000000000e-01 0.00000000000000e+00 + -2.76080000000000e-01 -1.14118000000000e-01 2.65321000000000e-01 -1.84865000000000e-01 + -8.04570000000000e-02 0.00000000000000e+00 0.00000000000000e+00 -4.31949000000000e-01 + + + + + + + 0.02904699284 -0.1004179 -0.1752703883 -0.2232576505 -0.2728029201 -0.3253286875 -0.3624525145 -0.3958223107 -0.4268582166 -0.4394531176 + + + 0.9306688133 0.6283592574 0.4630241043 0.3755854892 0.3332513693 0.2974511175 0.2550685097 0.1970164333 0.1357042029 0.1118100397 + + + + + -4.015799605 -3.62876664 -2.757339603 -1.838809307 -1.151244223 -0.4626768909 -0.2120317752 -0.1393180507 0.5134645233 6.448937991 + + + -0.335752041 -0.295753591 -0.2738202473 -0.226321688 -0.1769789243 -0.1762652319 -0.189956563 -0.1816472944 -0.03838699175 0.3453052314 + + + + + 8.227710241e-06 2.480817653e-06 -5.354068112e-06 -1.112644787e-05 -2.208006078e-06 5.213121933e-06 -1.537865869e-05 8.899030233e-06 6.257255156e-06 3.214580988e-06 -7.716743107e-06 -5.275682077e-06 -1.778457637e-06 7.926231121e-06 1.767406868e-06 5.451359059e-08 2.801423724e-06 4.577282736e-06 7.634608083e-06 -9.510673173e-07 -2.344131575e-06 -1.878777219e-06 3.937363358e-07 5.065353773e-07 5.086724869e-07 -1.358768154e-07 + + + -6.939530224e-06 2.634169299e-05 4.046077477e-05 -8.002682388e-06 -5.396795988e-06 6.697370507e-06 5.433953051e-05 -6.336849668e-06 3.680471431e-05 -2.996059772e-05 1.99365828e-06 -3.222705626e-05 -8.091669063e-06 4.15738535e-06 4.843939112e-06 3.563650208e-07 3.786332474e-05 -1.418336941e-05 2.282691374e-05 1.29239286e-06 -4.93580873e-06 -3.052539228e-06 9.870288001e-08 1.844286407e-06 2.970561871e-07 -4.364303677e-08 + + + 1.219830043e-05 1.702845879e-05 -1.609439186e-05 -1.214612351e-05 5.897940525e-08 -7.849710627e-07 7.750177331e-06 -2.745564294e-05 -1.377748171e-05 -1.144278387e-05 -1.063881762e-05 2.731172787e-05 8.303762559e-07 1.584233731e-05 -2.025336133e-06 1.236535704e-07 1.058216977e-05 1.778243902e-05 -2.153644462e-05 2.194588793e-06 -8.919902601e-06 3.229494541e-06 -5.140144143e-07 2.928140965e-06 -7.97264584e-07 1.411162821e-07 + + + -2.543486543e-06 -8.337322309e-06 3.043858765e-06 -3.54249411e-06 -2.701334061e-06 1.458779551e-06 7.950427574e-06 -1.870327066e-05 -2.241681146e-06 -4.868766889e-06 -6.174409643e-06 1.517313537e-05 -9.529020051e-07 9.686796173e-06 -1.640051752e-06 2.576670867e-07 1.392568679e-05 8.676193156e-06 -1.647876036e-05 2.494934689e-06 -7.726225558e-06 3.431064869e-06 -6.601600775e-07 2.390204413e-06 -9.169324979e-07 1.902158654e-07 + + + + +``` + +### 3.6.单线程 + +单线程运行测试时间对比（五次运行取平均值） + +| | arm | x86 | +| ----------- | ---------- | -------- | +| 实际CPU时间 | 1m50.7302s | 1m6.834s | +| 用户时间 | 1m51.064s | 1m8.174s | + +### 3.7.多线程 + +多线程运行测试时间对比（五次运行取平均值） + +| | arm | x86 | +| ----------- | ---------- | --------- | +| 线程数 | 4 | 4 | +| 实际CPU时间 | 3m47.1098s | 2m29.582s | +| 用户时间 | 57.2396s | 38.743s | + +arm多线程时间耗费数据表： + +| 线程 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 | 11 | 12 | 13 | 14 | 15 | 16 | +| :------------ | -------- | ------- | ------- | -------- | ------- | -------- | ------- | ------- | ------- | ------- | ------- | ------- | ------- | ------- | ------- | ------- | +| 用户时间(s) | 110.7302 | 56.5265 | 55.9635 | 57.2396s | 57.631 | 58. 635 | 57.517 | 57.6935 | 57.608 | 57.231 | 58.506 | 57.639 | 58.143 | 57.809 | 57.266 | 57.566 | +| 用户态时间(s) | 111.064 | 112.000 | 166.186 | 227.1098 | 285.241 | 347.1895 | 339.129 | 457.494 | 512.555 | 566.857 | 635.991 | 685.102 | 754.138 | 801.482 | 850.152 | 911.592 | +| 内核态时间(s) | 0.114s | 0.194 | 0.177 | 0.176s | 0.220 | 0.237 | 0.303 | 0.339 | 0.321 | 0.361 | 0.432 | 0.361 | 0.455 | 0.527 | 0.529 | 0.557 | + +x86多线程时间耗费数据表： + +| 线程 | 1 | 2 | 3 | 4 | +| --------------- | ------ | ------ | ------- | ------- | +| 用户时间 （s） | 66.834 | 39.255 | 39.380 | 38.743 | +| 用户态时间（s） | 68.174 | 75.962 | 114.212 | 149.582 | +| 内核态时间（s） | 1.335 | 1.317 | 1.845 | 2.753 | + +由上表可知，在线程逐渐增加的情况下，所减少的用户时间并非线性关系，线程数增加后，运算用时并未显著下降，且系统调用的时间有较为明显的上升趋势。 + +### 3.8.测试总结 + +性能测试arm平台均在x86平台50%以上,且随着线程数的增加，两个平台的对于同一个应用的所耗费的时间差距逐渐减少。 + +且线程增加并不会无限制减少应用的实际耗费时间，在合理的范围内分配线程数才能更好的利用算力资源。 + +## 4.精度测试 + +### 4.1.所选测试案例 + +examples/molecules/H2O 目录下的文件 simple-H2O.xml + +对水分子进行一个简短的扩散蒙特卡罗计算 + +测试文件（部分）如下 + +```xml + + + + + Simple Example of moleculear H2O + + + + + + -1 + + 2.9151687332e-01 -6.5123272502e-01 -1.2188463918e-01 + 5.8423636048e-01 4.2730406357e-01 -4.5964306231e-03 + 3.5228575807e-01 -3.5027014639e-01 5.2644808295e-01 + -5.1686250912e-01 -1.6648002292e+00 6.5837023441e-01 + + + + -1 + + 3.1443445436e-01 6.5068682609e-01 -4.0983449009e-02 + -3.8686061749e-01 -9.3744432997e-02 -6.0456005388e-01 + 2.4978241724e-02 -3.2862514649e-02 -7.2266047173e-01 + -4.0352404772e-01 1.1927734805e+00 5.5610824921e-01 + + + + + + 6 + 4 + 8 + + + 1 + 1 + 1 + + + 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00 + 0.0000000000e+00 -1.4308249289e+00 1.1078707576e+00 + 0.0000000000e+00 1.4308249289e+00 1.1078707576e+00 + + + O H H + + + + + + + + + + + + + + + + + + + + 1 + 64 + 1 + 5 + 100 + 1 + 0.3 + no + + + + 128 + no + 100 + 0.005 + 10 + 200 + yes + + + +``` + +### 4.2.获得对比数据 + +arm 运行结果(部分) + +```bash +# index LocalEnergy LocalEnergy_sq LocalPotential Kinetic ElecElec LocalECP NonLocalECP IonIon BlockWeight BlockCPU AcceptRatio + 0 -1.7251748941e+01 2.9780930427e+02 -3.0321758135e+01 1.3070009194e+01 1.6922502723e+01 -5.6033330543e+01 1.8083064395e+00 6.9807632464e+00 1.0235000000e+04 2.8510037065e-01 9.9755671551e-01 + 1 -1.7254378564e+01 2.9794438925e+02 -3.0732629796e+01 1.3478251232e+01 1.6970980348e+01 -5.6448184166e+01 1.7638107764e+00 6.9807632464e+00 1.0236000000e+04 2.8689712286e-01 9.9722817648e-01 + 2 -1.7254960922e+01 2.9799146449e+02 -3.0586764583e+01 1.3331803662e+01 1.6957286527e+01 -5.6378082165e+01 1.8532678078e+00 6.9807632464e+00 1.0248000000e+04 2.8743383288e-01 9.9759685817e-01 + 3 -1.7260889624e+01 2.9827035835e+02 -3.0870865462e+01 1.3609975838e+01 1.6991658073e+01 -5.6664430579e+01 1.8211437969e+00 6.9807632464e+00 1.0240000000e+04 2.9344955087e-01 9.9724200114e-01 + 4 -1.7254983526e+01 2.9797387957e+02 -3.0813376997e+01 1.3558393471e+01 1.7081807051e+01 -5.6765983508e+01 1.8900362132e+00 6.9807632464e+00 1.0231000000e+04 2.9056759179e-01 9.9706914978e-01 + 5 -1.7258395487e+01 2.9806276266e+02 -3.0728088443e+01 1.3469692955e+01 1.7022399033e+01 -5.6523300191e+01 1.7920494691e+00 6.9807632464e+00 1.0237000000e+04 2.8760950267e-01 9.9728868456e-01 + 6 -1.7259831659e+01 2.9812129350e+02 -3.0887221586e+01 1.3627389927e+01 1.7010071038e+01 -5.6732993106e+01 1.8549372357e+00 6.9807632464e+00 1.0243000000e+04 2.8602902591e-01 9.9748598639e-01 + 7 -1.7260057350e+01 2.9812688940e+02 -3.0827300398e+01 1.3567243048e+01 1.6942785291e+01 -5.6613550449e+01 1.8627015133e+00 6.9807632464e+00 1.0243000000e+04 2.8570312262e-01 9.9754640916e-01 + 8 -1.7257019994e+01 2.9800689538e+02 -3.0761039562e+01 1.3504019568e+01 1.6930915741e+01 -5.6351115475e+01 1.6783969253e+00 6.9807632464e+00 1.0239000000e+04 2.8279878199e-01 9.9725519823e-01 + 9 -1.7269100607e+01 2.9843640415e+02 -3.0739797595e+01 1.3470696988e+01 1.6967970657e+01 -5.6449074549e+01 1.7605430503e+00 6.9807632464e+00 1.0233000000e+04 2.8251166642e-01 9.9750758093e-01 + 10 -1.7266364082e+01 2.9832712716e+02 -3.0741109457e+01 1.3474745375e+01 1.6983093278e+01 -5.6441772173e+01 1.7368061921e+00 6.9807632464e+00 1.0262000000e+04 2.8374005854e-01 9.9734308536e-01 + 11 -1.7249111343e+01 2.9773777453e+02 -3.0840509240e+01 1.3591397898e+01 1.6947542684e+01 -5.6496922514e+01 1.7281073437e+00 6.9807632464e+00 1.0245000000e+04 2.8586304188e-01 9.9748762301e-01 + 12 -1.7267388558e+01 2.9843582638e+02 -3.0886991472e+01 1.3619602914e+01 1.6984531066e+01 -5.6705585410e+01 1.8532996258e+00 6.9807632464e+00 1.0269000000e+04 2.8569912910e-01 9.9706468743e-01 + 13 -1.7262354365e+01 2.9827227135e+02 -3.0962551249e+01 1.3700196884e+01 1.7000049621e+01 -5.6808620568e+01 1.8652564511e+00 6.9807632464e+00 1.0292000000e+04 2.9240232706e-01 9.9708541787e-01 + 14 -1.7254449991e+01 2.9795227354e+02 -3.0715917797e+01 1.3461467806e+01 1.7016759381e+01 -5.6514033433e+01 1.8005930084e+00 6.9807632464e+00 1.0316000000e+04 2.8663556278e-01 9.9728261050e-01 + 15 -1.7263269215e+01 2.9827853984e+02 -3.0814527650e+01 1.3551258434e+01 1.6986999069e+01 -5.6597134869e+01 1.8148449045e+00 6.9807632464e+00 1.0313000000e+04 2.8761474788e-01 9.9715083304e-01 + 16 -1.7282948477e+01 2.9893807333e+02 -3.0969268690e+01 1.3686320213e+01 1.7023810883e+01 -5.6904826725e+01 1.9309839054e+00 6.9807632464e+00 1.0337000000e+04 2.8743173182e-01 9.9737375004e-01 + 17 -1.7269383438e+01 2.9846827389e+02 -3.0974982299e+01 1.3705598861e+01 1.7026007859e+01 -5.6853165226e+01 1.8714118213e+00 6.9807632464e+00 1.0362000000e+04 2.8772860765e-01 9.9738132877e-01 +``` + +```bash + LocalEnergy = -17.2610 +/- 0.0015 + Variance = 0.2413 +/- 0.0035 + Kinetic = 13.591 +/- 0.044 + LocalPotential = -30.852 +/- 0.043 + ElecElec = 17.091 +/- 0.028 + LocalECP = -56.847 +/- 0.078 + NonLocalECP = 1.922 +/- 0.019 + IonIon = 6.98 +/- 0.00 + LocalEnergy_sq = 298.183 +/- 0.052 + BlockWeight = 6386.52 +/- 37.52 + BlockCPU = 0.3599 +/- 0.0093 + AcceptRatio = 0.997401 +/- 0.000018 + Efficiency = 3283.67 +/- 0.00 + TotalTime = 71.99 +/- 0.00 + TotalSamples = 1277304 +/- 0 +``` + +x86运行结果(部分) + +```bash +# index LocalEnergy LocalEnergy_sq LocalPotential Kinetic ElecElec LocalECP NonLocalECP IonIon BlockWeight BlockCPU AcceptRatio + 0 -1.7268849940e+01 2.9851151223e+02 -3.0856126596e+01 1.3587276655e+01 1.7156641397e+01 -5.6938180878e+01 1.9446496382e+00 6.9807632464e+00 6.3940000000e+03 3.6842778230e-01 9.9743813848e-01 + 1 -1.7251896990e+01 2.9786319035e+02 -3.0852506275e+01 1.3600609285e+01 1.7081640098e+01 -5.6818800222e+01 1.9038906024e+00 6.9807632464e+00 6.4050000000e+03 3.5483685300e-01 9.9752147148e-01 + 2 -1.7261439178e+01 2.9819545326e+02 -3.0975337578e+01 1.3713898401e+01 1.7046614552e+01 -5.6801712405e+01 1.7989970282e+00 6.9807632464e+00 6.4000000000e+03 3.3844754110e-01 9.9753886799e-01 + 3 -1.7257839550e+01 2.9812312076e+02 -3.0564668263e+01 1.3306828714e+01 1.7076057995e+01 -5.6618641665e+01 1.9971521601e+00 6.9807632464e+00 6.3990000000e+03 3.3261741190e-01 9.9763676613e-01 + 4 -1.7268972763e+01 2.9838641361e+02 -3.0596045496e+01 1.3327072733e+01 1.7058914847e+01 -5.6647316809e+01 2.0115932194e+00 6.9807632464e+00 6.4000000000e+03 3.4153313080e-01 9.9769490724e-01 + 5 -1.7251548939e+01 2.9788130659e+02 -3.1016097044e+01 1.3764548106e+01 1.7125875285e+01 -5.7228304148e+01 2.1055685727e+00 6.9807632464e+00 6.3970000000e+03 3.6634872540e-01 9.9765621772e-01 + 6 -1.7251548939e+01 2.9788130659e+02 -3.1016097044e+01 1.3764548106e+01 1.7125875285e+01 -5.7228304148e+01 2.1055685727e+00 6.9807632464e+00 6.3970000000e+03 3.6634872540e-01 9.9765621772e-01 + 7 -1.7258583729e+01 2.9806285035e+02 -3.1049331965e+01 1.3790748235e+01 1.7065965011e+01 -5.7082849352e+01 1.9867891294e+00 6.9807632464e+00 6.3980000000e+03 3.3856879510e-01 9.9781169945e-01 + 8 -1.7238412856e+01 2.9734166887e+02 -3.0961629140e+01 1.3723216284e+01 1.7107028848e+01 -5.7001240368e+01 1.9518191330e+00 6.9807632464e+00 6.4050000000e+03 3.4281490280e-01 9.9687893842e-01 + 9 -1.7248368547e+01 2.9772773099e+02 -3.1032445363e+01 1.3784076815e+01 1.7112552177e+01 -5.7036353119e+01 1.9105923330e+00 6.9807632464e+00 6.3930000000e+03 3.4533171000e-01 9.9704825793e-01 + 10 -1.7241744333e+01 2.9748011526e+02 -3.1103956093e+01 1.3862211760e+01 1.7130644687e+01 -5.7269929785e+01 2.0545657585e+00 6.9807632464e+00 6.4510000000e+03 3.5838037360e-01 9.9770839207e-01 + 11 -1.7260696741e+01 2.9817091788e+02 -3.1074802582e+01 1.3814105840e+01 1.7248040963e+01 -5.7319083785e+01 2.0154769937e+00 6.9807632464e+00 6.4940000000e+03 3.3498866640e-01 9.9711099821e-01 + 12 -1.7244198440e+01 2.9764295806e+02 -3.1164015134e+01 1.3919816695e+01 1.7264626593e+01 -5.7365741445e+01 1.9563364719e+00 6.9807632464e+00 6.5040000000e+03 3.4800547790e-01 9.9707779436e-01 + 13 -1.7235693590e+01 2.9748236777e+02 -3.0994678661e+01 1.3758985071e+01 1.7336820489e+01 -5.7248528478e+01 1.9362660817e+00 6.9807632464e+00 6.4900000000e+03 3.5201157280e-01 9.9749780177e-01 + 14 -1.7238257546e+01 2.9740547571e+02 -3.1021451908e+01 1.3783194362e+01 1.7324570091e+01 -5.7322767833e+01 1.9959825878e+00 6.9807632464e+00 6.4410000000e+03 3.3521611110e-01 9.9683835524e-01 + 15 -1.7259725186e+01 2.9811443934e+02 -3.1092436972e+01 1.3832711786e+01 1.7295988463e+01 -5.7326657188e+01 1.9574685063e+00 6.9807632464e+00 6.4180000000e+03 3.5945300430e-01 9.9742655869e-01 + 16 -1.7254042493e+01 2.9791059401e+02 -3.1089870084e+01 1.3835827591e+01 1.7284890947e+01 -5.7415493176e+01 2.0599688984e+00 6.9807632464e+00 6.4350000000e+03 3.6604276070e-01 9.9720182633e-01 + 17 -1.7232522955e+01 2.9715525163e+02 -3.1307092348e+01 1.4074569393e+01 1.7212126876e+01 -5.7618548530e+01 2.1185660601e+00 6.9807632464e+00 6.4180000000e+03 3.7182227810e-01 9.9762451560e-01 +``` + +```bash +H2O series 2 + LocalEnergy = -17.2627 +/- 0.0018 + Variance = 0.249 +/- 0.013 + Kinetic = 13.697 +/- 0.028 + LocalPotential = -30.959 +/- 0.028 + ElecElec = 17.130 +/- 0.022 + LocalECP = -56.973 +/- 0.048 + NonLocalECP = 1.903 +/- 0.012 + IonIon = 6.98 +/- 0.00 + LocalEnergy_sq = 298.248 +/- 0.065 + BlockWeight = 10279.63 +/- 43.88 + BlockCPU = 0.2879 +/- 0.0014 + AcceptRatio = 0.997359 +/- 0.000018 + Efficiency = 2804.68 +/- 0.00 + TotalTime = 38.29 +/- 0.00 + TotalSamples = 1367191 +/- 0 +``` + +使用以上数据进行误差计算 + +```python + +x86 = [-1.7268849940e+01,-1.7251896990e+01,-1.7261439178e+01,-1.7257839550e+01,-1.7268972763e+01,-1.7251548939e+01,-1.7258583729e+01,-1.7248368547e+01,-1.7238412856e+01,-1.7248368547e+01,-1.7241744333e+01,-1.7260696741e+01,-1.7244198440e+01,-1.7235693590e+01,-1.7238257546e+01,-1.7259725186e+01,-1.7254042493e+01,-1.7232522955e+01] +arm = [-1.7251748941e+01,-1.7254378564e+01,-1.7254960922e+01,-1.7260889624e+01,-1.7254983526e+01,-1.7258395487e+01,-1.7259831659e+01,-1.7260057350e+01,-1.7257019994e+01,-1.7269100607e+01,-1.7266364082e+01,-1.7249111343e+01,-1.7267388558e+01,-1.7262354365e+01,-1.7254449991e+01,-1.7263269215e+01,-1.7282948477e+01,-1.7269383438e+01] + +for i in range(len(arm)): + print(abs((x86[i]-arm[i]) / x86[i]) * 100, '%') +``` + +### 4.3.误差运算结果 + +```bash +0.09902801321116915 % +0.01438435437818377 % +0.03753021942838827 % +0.017673556363552997 % +0.08100792787150302 % +0.0396865697347582 % +0.007230778722017583 % +0.06776758606561081 % +0.10793997194192816 % +0.1201972229634796 % +0.14279152111586588 % +0.06712010629606793 % +0.13448069552601774 % +0.1546835052548637 % +0.09393318876221818 % +0.02053351928728903 % +0.1675316611265369 % +0.213900675462632 % +``` + +### 4.4.测试总结 + +所有运算结果偏差在1%以内，偏差较小。 diff --git "a/doc/qmcpack/3.13.0/\343\200\212\345\237\272\344\272\216openEuler\347\232\204QMCPACK\350\275\257\344\273\266\347\247\273\346\244\215\346\214\207\345\215\227\343\200\213.md" "b/doc/qmcpack/3.13.0/\343\200\212\345\237\272\344\272\216openEuler\347\232\204QMCPACK\350\275\257\344\273\266\347\247\273\346\244\215\346\214\207\345\215\227\343\200\213.md" new file mode 100644 index 0000000..42c06c4 --- /dev/null +++ "b/doc/qmcpack/3.13.0/\343\200\212\345\237\272\344\272\216openEuler\347\232\204QMCPACK\350\275\257\344\273\266\347\247\273\346\244\215\346\214\207\345\215\227\343\200\213.md" @@ -0,0 +1,380 @@ +# 《基于openEuler的QMCPACK软件移植指南》 + +## 1.介绍 + +- QMCPACK 是一个现代高性能开源的量子蒙特卡洛（QMC）模拟代码。 + +- QMCPACK 它的主要应用是分子、准2D和固态系统的电子结构计算。实现了变异蒙特卡洛（VMC）、扩散蒙特卡洛（DMC）和其他一些高级QMC算法。 + +- 官网地址： + +- GITHUB托管地址： + +- 特性： + + - 辅场蒙特卡洛 + - 变量蒙特卡洛 + - 扩散蒙特卡洛 + - 单决定数和多决定数的Slater Jastrow波函数 + - 单体、双体和三体贾斯特罗系数 + - 还有很多。。。 + +## 2.环境要求 + +- 操作系统：OpenEuler arm/x86 (本文档以 x86 架构为例) + +## 3.配置编译环境 + +配置环境指导，手动进行配置依赖环境。 + +### 3.1.环境总览 + +- 编译器： gcc + +- MPI：hmpi + +- 其他类库：`CMake`, `OpenBLAS`, `HDF5`, `BOOST`, `FFTW`, `Python3`, `LibXml2` + + 具体版本和下载地址如下 + +| 名称 | 版本 | 软件下载地址 | +| -------- | ------ | ---------------------------------------------------------------------------------------------- | +| hmpi | 1.1.1 | | +| gcc | 9.3.0 | | +| CMake | 3.23.1 | | +| OpenBLAS | 0.3.18 | | +| HDF5 | 1.10.1 | | +| BOOST | 1.72.0 | | +| FFTW | 3.3.10 | | +| Python3 | 3.7.10 | | +| LibXml2 | 2.10.1 | | + +### 3.2.创建文件夹 + +```bash +mkdir -p $HOME/build +mkdir -p $HOME/install +mkdir -p $HOME/tmp +``` + +### 3.3.安装预设 + +设置环境变量，方便修改自定义安装目录 + +- 编译目录为 $HOME/build , 根据实际情况进行修改 +- 软件安装目录为 $HOME/install , 根据实际情况进行修改 +- 下载目录为 $HOME/tmp , 根据实际情况进行修改 + +```bash +#为了方便自定义软件安装目录 +#环境变量DEP_INSTALL_DIR将在后文中作为软件安装目录的根目录 +export DEP_INSTALL_DIR=$HOME/install +#环境变量DEP_BUILD_DIR将在后文中作为编译的根目录 +export DEP_BUILD_DIR=$HOME/build +#环境变量DEP_DOWNLOAD_DIR将在后文中作为下载文件的保存目录 +export DEP_DOWNLOAD_DIR=$HOME/tmp + +#注： 以上变量只在一次会话中有效。如果中途断开ssh会话，则在后续的安装过程中不会生效，需要重新运行 +``` + +### 3.4.安装环境依赖和gcc编译器 + +```bash +#环境依赖 +yum -y install wget tar libatomic + +#安装bisheng编译器 +wget -P $DEP_DOWNLOAD_DIR https://ftp.gnu.org/gnu/gcc/gcc-9.3.0/gcc-9.3.0.tar.gz +tar -xf $DEP_DOWNLOAD_DIR/gcc-9.3.0.tar.gz -C $DEP_INSTALL_DIR +sed -i "35s/ftp/http/g" ./contrib/download_prerequisites +./contrib/download_prerequisites +./configure --disable-multilib --enable-languages="c,c++,fortran" --prefix=$1 --disable-static --enable-shared +make -j && make install +#设置环境变量 +echo "export PATH=$DEP_INSTALL_DIR/gcc-9.3.0/bin:$PATH" >> ~/.bashrc && source ~/.bashrc +export CC=`which clang` +export CXX=`which clang++` +``` + +## 3.5.下载并编译hmpi + +```bash +yum -y install libstdc++ libstdc++-devel +yum -y install unzip make autoconf automake git libtool +#下载解压源码文件 +wget https://github.com/kunpengcompute/hucx/archive/refs/tags/v1.1.1-huawei.zip -O $DEP_DOWNLOAD_DIR/hucx-1.1.1-huawei.zip +wget https://github.com/kunpengcompute/xucg/archive/refs/tags/v1.1.1-huawei.zip -O $DEP_DOWNLOAD_DIR/xucg-1.1.1-huawei.zip +wget https://github.com/kunpengcompute/hmpi/archive/refs/tags/v1.1.1-huawei.zip -O $DEP_DOWNLOAD_DIR/hmpi-1.1.1-huawei.zip + +cd $DEP_BUILD_DIR +unzip -q $DEP_DOWNLOAD_DIR/hucx-1.1.1-huawei.zip +unzip -q $DEP_DOWNLOAD_DIR/xucg-1.1.1-huawei.zip +unzip -q $DEP_DOWNLOAD_DIR/hmpi-1.1.1-huawei.zip +cp -rf xucg-1.1.1-huawei/* hucx-1.1.1-huawei/src/ucg/ + +#编译hucx +cd $DEP_BUILD_DIR/hucx-1.1.1-huawei +./autogen.sh +./contrib/configure-opt --prefix=$DEP_INSTALL_DIR/hmpi/hucx CFLAGS="-DHAVE___CLEAR_CACHE=1" --disable-numa --without-java +for file in `find . -name Makefile`;do sed -i "s/-Werror//g" $file;done +for file in `find . -name Makefile`;do sed -i "s/-implicit-function-declaration//g" $file;done +make -j +make install + +yum -y install flex +#编译hmpi +cd $DEP_BUILD_DIR/hmpi-1.1.1-huawei +./autogen.pl +./configure --prefix=$DEP_INSTALL_DIR/hmpi --with-platform=contrib/platform/mellanox/optimized --enable-mpi1-compatibility --with-ucx=$DEP_INSTALL_DIR/hmpi/hucx +make -j +make install + +echo "export PATH=$DEP_INSTALL_DIR/hmpi/bin:$PATH" >> ~/.bashrc && source ~/.bashrc +export CC=mpicc CXX=mpicxx FC=mpifort F77=mpifort +``` + +## 3.6.下载并编译`CMake`, `OpenBLAS`, `HDF5`, `BOOST`, `FFTW`, `Python3`, `LibXml2` + +```bash +# 下载CMake +wget https://github.com/Kitware/CMake/releases/download/v3.23.1/cmake-3.23.1-linux-x86_64.tar.gz -O $DEP_DOWNLOAD_DIR/cmake-3.23.1.tar.gz +tar -xvf $DEP_DOWNLOAD_DIR/cmake-3.23.1-linux-x86_64.tar.gz -C $DEP_INSTALL_DIR/cmake --strip-components=1 +echo "export PATH=$DEP_INSTALL_DIR/cmake/bin:$PATH" >> ~/.bashrc && source ~/.bashrc + +# 下载并编译OpenBLAS +wget https://github.com/xianyi/OpenBLAS/archive/refs/tags/v0.3.18.tar.gz -O $DEP_DOWNLOAD_DIR/OpenBLAS-0.3.18.tar.gz +tar -xzvf $DEP_DOWNLOAD_DIR/OpenBLAS-0.3.18.tar.gz -C $DEP_BUILD_DIR +cd $DEP_BUILD_DIR/OpenBLAS-0.3.18 +make -j +make PREFIX=$DEP_INSTALL_DIR/OpenBLAS install +echo "export LD_LIBRARY_PATH=$DEP_INSTALL_DIR/OpenBLAS/lib:$LD_LIBRARY_PATH" >> ~/.bashrc && source ~/.bashrc + +# 下载并编译HDF5 +wget https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-1.10/hdf5-1.10.1/src/hdf5-1.10.1.tar.gz -O $DEP_DOWNLOAD_DIR/hdf5-1.10.1.tar.gz +tar -xvf $DEP_DOWNLOAD_DIR/hdf5-1.10.1.tar.gz -C $DEP_BUILD_DIR +cd $DEP_BUILD_DIR/hdf5-1.10.1 +#CC=mpicc CXX=mpicxx FC=mpifort F77=mpifort -Wno-incompatible-pointer-types-discards-qualifiers +./configure --prefix=$DEP_INSTALL_DIR/hdf5 --enable-fortran --enable-static=yes --enable-parallel --enable-shared +make -j +make install +echo "export LD_LIBRARY_PATH=$DEP_INSTALL_DIR/hdf5/lib:$LD_LIBRARY_PATH" >> ~/.bashrc && source ~/.bashrc + +# 下载并编译BOOST +wget https://boostorg.jfrog.io/artifactory/main/release/1.72.0/source/boost_1_72_0.tar.gz -O $DEP_DOWNLOAD_DIR/boost_1_72_0.tar.gz +tar -xvf $DEP_DOWNLOAD_DIR/boost_1_72_0.tar.gz -C $DEP_BUILD_DIR +cd $DEP_BUILD_DIR/boost_1_72_0.tar.gz +cd boost_1_72_0 +./bootstrap.sh +./b2 install --prefix=$DEP_INSTALL_DIR/boost +echo "export BOOST_ROOT=$DEP_INSTALL_DIR/boost/" >> ~/.bashrc && source ~/.bashrc +echo "export LD_LIBRARY_PATH=$DEP_INSTALL_DIR/boost/lib:$LD_LIBRARY_PATH" >> ~/.bashrc && source ~/.bashrc + +# 下载并编译FFTW +wget http://www.fftw.org/fftw-3.3.10.tar.gz -O $DEP_DOWNLOAD_DIR/fftw-3.3.10.tar.gz +tar -xvf $DEP_DOWNLOAD_DIR/fftw-3.3.10.tar.gz -C $DEP_BUILD_DIR +cd $DEP_BUILD_DIR/fftw-3.3.10 +./configure --prefix=$DEP_INSTALL_DIR/fftw MPICC=mpicc --enable-shared --enable-threads --enable-openmp --enable-mpi +make -j install +echo "export PATH=$DEP_INSTALL_DIR/fftw/bin:$PATH" >> ~/.bashrc && source ~/.bashrc +echo "export LD_LIBRARY_PATH=$DEP_INSTALL_DIR/fftw/lib:$LD_LIBRARY_PATH" >> ~/.bashrc && source ~/.bashrc + +# 下载并编译Python3 +yum -y install zlib-devel bzip2-devel openssl-devel ncurses-devel sqlite-devel readline-devel tk-devel gcc make libffi-devel +wget https://repo.huaweicloud.com/python/3.7.10/Python-3.7.10.tgz -O $DEP_DOWNLOAD_DIR/Python-3.7.10.tgz +tar -zxvf $DEP_DOWNLOAD_DIR/Python-3.7.10.tgz -C $DEP_BUILD_DIR +cd $DEP_BUILD_DIR/Python-3.7.10 +./configure --prefix=$DEP_INSTALL_DIR/python3 +make -j +make install +echo "export PATH=$DEP_INSTALL_DIR/python3/bin:$PATH" >> ~/.bashrc && source ~/.bashrc +echo "export LD_LIBRARY_PATH=$DEP_INSTALL_DIR/python3/lib:$LD_LIBRARY_PATH" >> ~/.bashrc && source ~/.bashrc + +# 下载并编译LibXml2 +wget https://github.com/GNOME/libxml2/archive/v2.10.1.tar.gz -O $DEP_DOWNLOAD_DIR/libxml2-2.10.1.tar.gz +tar -xvf $DEP_DOWNLOAD_DIR/libxml2-2.10.1.tar.gz -C $DEP_BUILD_DIR +cd $DEP_BUILD_DIR/libxml2-2.10.1 +./autogen.sh +./configure --prefix=$DEP_INSTALL_DIR/libxml2 CFLAGS='-O2 -fno-semantic-interposition' +make -j +make install + +``` + +## 4.编译QMCPACK + +### 4.1.下载并编译QMCPACK + +获取QMCPACK软件源码并解压文件 + +```bash + +# 下载源码文件 +wget https://github.com/QMCPACK/qmcpack/archive/refs/tags/v3.13.0.tar.gz -O $DEP_DOWNLOAD_DIR/qmcpack-3.13.0.tar.gz +# 解压源码文件 +tar -xvf $DEP_DOWNLOAD_DIR/qmcpack-3.13.0.tar.gz -C $DEP_BUILD_DIR +cd $DEP_BUILD_DIR/qmcpack-3.13.0/build +#编译源码 +cmake \ +-DCMAKE_BUILD_TYPE=Release \ +-DLIBXML2_INCLUDE_DIR=$DEP_INSTALL_DIR/libxml2/include \ +-DLIBXML2_LIBRARY=$DEP_INSTALL_DIR/libxml2/lib/libxml2.so \ +.. +make -j +make instal +``` + +### 4.2. 运行测试文件 + +运行QMCPACK项目测试文件 + +```bash +cd $DEP_BUILD_DIR/qmcpack-3.13.0/build +export OMPI_ALLOW_RUN_AS_ROOT=1; +export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1; +ctest -R unit # 单元测试 +ctest -R deterministic -LE unstable # 确定性测试 +ctest -R short -LE unstable # 快速测试（测试结果符合统计学规律，在少数情况下会失败） +``` + +## 附A：使用hpcrunner进行一键安装QMCPACK + +推荐使用hpcrunner进行安装QMCPACK + +### 1.克隆仓库 + +```bash +git clone https://gitee.com/openeuler/hpcrunner.git +``` + +## 2.初始化hpcrunner 和 安装必要软件包 + +初始化项目助手 + +```bash +cd hpcrunner +source init.sh +``` + +安装必要软件包 + +**arm / x86 需要的软件包不同，根据实际环境进行选择** + +```bash +# arm +yum install -y environment-odules git wget unzip make flex tar +# x86 +yum install -y environment-modules git wget unzip make flex tar +yum install -y gcc gcc-c++ gcc-gfortran glibc-devel libgfortran +yum install -y tcsh tcl lsof tk bc +``` + +### 3.选择平台对应配置文件 + +- arm平台的配置文件为 `templates/qmcpack/3.13.0/data.qmcpack.arm.cpu.config` + + ```bash + ./jarvis -use templates/qmcpack/3.13.0/data.qmcpack.arm.cpu.config + ``` + +- x86 平台的配置文件为 `templates/qmcpack/3.13.0/data.qmcpack.amd.cpu.config` + + ```bash + ./jarvis -use templates/qmcpack/3.13.0/data.qmcpack.amd.cpu.config + ``` + +### 4.下载QMCPACK源码 + +```bash +./jarvis -d +``` + +### 5.一键配置依赖环境 + +```bash +./jarvis -dp +``` + +### 6.一键进行编译 + +```bash +./jarvis -b +``` + +### 7.一键进行运行测试 + +```bash +./jarvis -r +``` + +## 附B：使用singularity运行容器 + +### 使用教程 + +### 下载容器镜像 + +通过链接下载： + +[百度云盘](https://pan.baidu.com/s/1UjHiv6DN_oOVXcuohP5Uqg?pwd=vxit) + +或者扫码下载： + +![百度云](data:image/png;base64,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) + +#### 1.安装singularity + +安装singularity， + +具体步骤如下 + +```bash +mkdir -p ~/install +mkdir -p ~/build + +#安装编译所需依赖 +yum -y install libatomic libstdc++ libstdc++-devel libseccomp-devel glib2-devel gcc squashfs-tools tar + +#安装bisheng编译器 +cd ~/build +wget https://mirrors.huaweicloud.com/kunpeng/archive/compiler/bisheng_compiler/bisheng-compiler-2.1.0-aarch64-linux.tar.gz +tar -C ~/install -xf bisheng-compiler-2.1.0-aarch64-linux.tar.gz +echo "export PATH=$HOME/install/bisheng-compiler-2.1.0-aarch64-linux/bin:$PATH" >> ~/.bashrc && source ~/.bashrc +export CC=`which clang` +export CXX=`which clang++` + +#安装go编译器 +cd ~/build +wget https://go.dev/dl/go1.19.linux-arm64.tar.gz +tar -C ~/install -xf go1.19.linux-arm64.tar.gz +echo "export PATH=$HOME/install/go/bin:$PATH" >> ~/.bashrc && source ~/.bashrc + +#安装singularity +cd ~/build +wget https://github.com/sylabs/singularity/releases/download/v3.10.2/singularity-ce-3.10.2.tar.gz +tar -xf singularity-ce-3.10.2.tar.gz +cd singularity-ce-3.10.2 +./mconfig --prefix=$HOME/install/singularity +make -C ./builddir +make -C ./builddir install +echo "export PATH=$HOME/install/singularity/bin:$PATH" >> ~/.bashrc && source ~/.bashrc +``` + +#### 2.构建镜像 + +```shell +# x86 +singularity build ./name-of-image.sif openeuler-gcc-9.3.0-hmpi1-qmcpack-3.13.0.def +# arm +singularity build ./name-of-image.sif openeuler-bisheng2-hmpi1-qmcpack-3.13.0.def +# 转换为沙盒 +singularity build --sandbox image-sandbox name-of-image.sif +``` + +#### 3.在沙盒中运行 + +```shell +#进入沙盒 +singularity shell -w image-sandbox +#在沙盒中运行内置的测试案例 +cd /hpcrunner +./jarvis -r +``` diff --git a/package/boost/1.72.0/clang/install.sh b/package/boost/1.72.0/clang/install.sh index d6cfad1..8a27970 100644 --- a/package/boost/1.72.0/clang/install.sh +++ b/package/boost/1.72.0/clang/install.sh @@ -5,5 +5,6 @@ set -e cd ${JARVIS_TMP} tar -xvf ${JARVIS_DOWNLOAD}/boost_1_72_0.tar.gz cd boost_1_72_0 +sed -i '60s/.*/#ifdef PTHREAD_STACK_MIN/' ./boost/thread/pthread/thread_data.hpp ./bootstrap.sh --with-toolset=clang ./b2 install --prefix=$1 diff --git a/package/cmake/3.23.1/install.sh b/package/cmake/3.23.1/install.sh old mode 100644 new mode 100755 index 48f77a2..f410726 --- a/package/cmake/3.23.1/install.sh +++ b/package/cmake/3.23.1/install.sh @@ -1,5 +1,5 @@ #!/bin/bash set -e -. ${DOWNLOAD_TOOL} -u https://github.com/Kitware/CMake/releases/download/v3.23.1/cmake-3.23.1-linux-aarch64.tar.gz +. ${DOWNLOAD_TOOL} -u https://github.com/Kitware/CMake/releases/download/v3.23.1/cmake-3.23.1-linux-`arch`.tar.gz cd ${JARVIS_TMP} -tar -xvf ${JARVIS_DOWNLOAD}/cmake-3.23.1-linux-aarch64.tar.gz -C $1 --strip-components=1 \ No newline at end of file +tar -xvf ${JARVIS_DOWNLOAD}/cmake-3.23.1-linux-`arch`.tar.gz -C $1 --strip-components=1 \ No newline at end of file diff --git a/package/libxml2/2.10.1/install.sh b/package/libxml2/2.10.1/install.sh new file mode 100755 index 0000000..e8931b6 --- /dev/null +++ b/package/libxml2/2.10.1/install.sh @@ -0,0 +1,13 @@ +#!/bin/bash + +set -x +set -e +. ${DOWNLOAD_TOOL} -u https://github.com/GNOME/libxml2/archive/v2.10.1.tar.gz -f libxml2-2.10.1.tar.gz +cd ${JARVIS_TMP} +rm -rf libxml2-2.10.1 +tar -xvf ${JARVIS_DOWNLOAD}/libxml2-2.10.1.tar.gz +cd libxml2-2.10.1 +./autogen.sh +./configure --prefix=$1 CFLAGS='-O2 -fno-semantic-interposition' --with-python=no +make -j +make install \ No newline at end of file diff --git a/templates/qmcpack/3.13.0/data.qmcpack.amd.cpu.config b/templates/qmcpack/3.13.0/data.qmcpack.amd.cpu.config new file mode 100644 index 0000000..7ead517 --- /dev/null +++ b/templates/qmcpack/3.13.0/data.qmcpack.amd.cpu.config @@ -0,0 +1,65 @@ +[SERVER] +11.11.11.11 + +[DOWNLOAD] +qmcpack/3.13.0 https://github.com/QMCPACK/qmcpack/archive/refs/tags/v3.13.0.tar.gz + +[DEPENDENCY] +set -e +set -x +module purge +./jarvis -install gcc/9.3.0 com +module use ./software/modulefiles +module load gcc9/9.3.0 +export CC=`which gcc` +export CXX=`which g++` +export FC=`which gfortran` +./jarvis -install hmpi/1.1.1 gcc +module load hmpi1/1.1.1 +./jarvis -install cmake/3.23.1 gcc +module load cmake/3.23.1 +./jarvis -install openblas/0.3.18 gcc +./jarvis -install boost/1.72.0 gcc +module load boost/1.72.0 +./jarvis -install zlib/1.2.11 gcc +module load zlib/1.2.11 +./jarvis -install libxml2/2.10.1 gcc +export CC=mpicc CXX=mpicxx FC=mpifort F77=mpifort +./jarvis -install fftw/3.3.8 gcc+mpi +module load fftw/3.3.8 +./jarvis -install hdf5/1.10.1 gcc+mpi +module load hdf5/1.10.1 +cd ${JARVIS_TMP} +tar -xvf ${JARVIS_DOWNLOAD}/v3.13.0.tar.gz -C ${JARVIS_TMP} + +[ENV] +module purge +module use ./software/modulefiles +module load gcc9/9.3.0 +module load hmpi1/1.1.1 +module load cmake/3.23.1 openblas/0.3.18 libxml2/2.10.1 +module load hdf5/1.10.1 fftw/3.3.8 zlib/1.2.11 +export CC=mpicc CXX=mpicxx FC=mpifort F77=mpifort + +[APP] +app_name = qmcpack +build_dir = ${JARVIS_TMP}/qmcpack-3.13.0/build +binary_dir = ${JARVIS_LIBS}/qmcpack-3.13.0/build/bin +case_dir = ${JARVIS_TMP}/qmcpack-3.13.0/build + +[BUILD] +cmake \ +-DCMAKE_BUILD_TYPE=Release \ +-DCMAKE_INSTALL_PREFIX=${JARVIS_LIBS}/qmcpack-3.13.0 \ +-DLIBXML2_LIBRARY=${JARVIS_LIBS}/gcc9/libxml2/2.10.1/lib/libxml2.so \ +-DZLIB_LIBRARY=${JARVIS_LIBS}/gcc9/zlib/1.2.11/lib/libz.so \ +-DFFTW_HOME=${JARVIS_LIBS}/gcc9/hmpi1/fftw/3.3.8 \ +-DBOOST_ROOT=${JARVIS_LIBS}/gcc9/boost/1.72.0 \ +../ +make -j +make install + +[RUN] +run = export OMPI_ALLOW_RUN_AS_ROOT=1 OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1 && ctest -R unit && ctest -R deterministic -LE unstable +binary = +nodes = 1 diff --git a/templates/qmcpack/3.13.0/data.qmcpack.arm.cpu.config b/templates/qmcpack/3.13.0/data.qmcpack.arm.cpu.config new file mode 100644 index 0000000..0939357 --- /dev/null +++ b/templates/qmcpack/3.13.0/data.qmcpack.arm.cpu.config @@ -0,0 +1,64 @@ +[SERVER] +11.11.11.11 + +[DOWNLOAD] +qmcpack/3.13.0 https://github.com/QMCPACK/qmcpack/archive/refs/tags/v3.13.0.tar.gz + +[DEPENDENCY] +set -e +set -x +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 hmpi/1.1.1 clang +module load hmpi1/1.1.1 +./jarvis -install cmake/3.23.1 clang +module load cmake/3.23.1 +./jarvis -install openblas/0.3.18 clang +./jarvis -install boost/1.72.0/clang clang +module load boost-clang/1.72.0 +./jarvis -install zlib/1.2.11 clang +module load zlib/1.2.11 +./jarvis -install libxml2/2.10.1 clang +module load libxml2/2.10.1 +export CC=mpicc CXX=mpicxx FC=mpifort F77=mpifort +./jarvis -install fftw/3.3.8 clang+mpi +module load fftw/3.3.8 +./jarvis -install hdf5/1.10.1/clang clang+mpi +module load hdf5-clang/1.10.1 +cd ${JARVIS_TMP} +tar -xvf ${JARVIS_DOWNLOAD}/v3.13.0.tar.gz + +[ENV] +module purge +module use ${JARVIS_ROOT}/software/modulefiles +module load bisheng2/2.1.0 +module load hmpi1/1.1.1 +module load cmake/3.23.1 openblas/0.3.18 libxml2/2.10.1 +module load hdf5-clang/1.10.1 fftw/3.3.8 zlib/1.2.11 +export CC=mpicc CXX=mpicxx FC=mpifort F77=mpifort + +[APP] +app_name = qmcpack +build_dir = ${JARVIS_TMP}/qmcpack-3.13.0/build +binary_dir = ${JARVIS_LIBS}/qmcpack-3.13.0/build/bin +case_dir = ${JARVIS_TMP}/qmcpack-3.13.0/build + +[BUILD] +cmake \ +-DCMAKE_BUILD_TYPE=Release \ +-DCMAKE_INSTALL_PREFIX=${JARVIS_LIBS}/qmcpack-3.13.0 \ +-DLIBXML2_LIBRARY=${JARVIS_LIBS}/bisheng2/libxml2/2.10.1/lib/libxml2.so \ +-DZLIB_LIBRARY=${JARVIS_LIBS}/bisheng2/zlib/1.2.11/lib/libz.so \ +-DFFTW_HOME=${JARVIS_LIBS}/bisheng2/hmpi1/fftw/3.3.8 \ +-DBOOST_ROOT=${JARVIS_LIBS}/bisheng2/boost-clang/1.72.0 \ +../ +make -j +make install + +[RUN] +run = export OMPI_ALLOW_RUN_AS_ROOT=1 OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1 && ctest -R unit && ctest -R deterministic -LE unstable +binary = +nodes = 1 \ No newline at end of file diff --git a/test/test-qmcpack.sh b/test/test-qmcpack.sh new file mode 100755 index 0000000..91e9d9d --- /dev/null +++ b/test/test-qmcpack.sh @@ -0,0 +1,16 @@ +#!/bin/bash +cd .. +# release qmcpack src code +rm -rf tmp/v3.13.0.tar.gz +# copy templates +cp -rf templates/qmcpack/3.13.0/data.qmcpack.amd.cpu.config ./ +# switch to config +./jarvis -use data.qmcpack.amd.cpu.config +# download qmcpack src code +./jarvis -d +# install dependency +./jarvis -dp +# build +./jarvis -b +# run +./jarvis -r -- Gitee