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| Both sides previous revision Previous revision Next revision | Previous revision | ||
| technical:recipes:quantum-espresso [2024-05-10 11:07] – bkang | technical:recipes:quantum-espresso [2024-05-12 11:05] (current) – [Runtime environment] bkang | ||
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| In this example version 7.3 of quantum-espresso will be built. Our standard recipes for quantum-espresso will entail use of the Intel compilers, the MKL for BLAS/ | In this example version 7.3 of quantum-espresso will be built. Our standard recipes for quantum-espresso will entail use of the Intel compilers, the MKL for BLAS/ | ||
| - | We will create a directory to hold our base build of quantum-espresso 7.3, naming it with the version identifier: | + | Unpack " |
| <code bash> | <code bash> | ||
| - | [user@login00.darwin ~]$ QE_SRC_PREFIX=" | + | [user@login00.darwin ~]$ tar -xvzf " |
| - | [user@login00.darwin ~]$ mkdir -m $QE_BASEDIR_PRIVS " | + | |
| - | [user@login00.darwin ~]$ cd " | + | |
| - | [user@login00.darwin qe-7.3]$ tar -xf " | + | |
| </ | </ | ||
| Line 39: | Line 36: | ||
| <code bash> | <code bash> | ||
| [user@login00.darwin ~]$ QE_INSTALL_PREFIX=" | [user@login00.darwin ~]$ QE_INSTALL_PREFIX=" | ||
| + | [user@login00.darwin ~]$ export QE_INSTALL_PREFIX | ||
| + | [user@login00.darwin ~]$ QE_SRC_PREFIX=" | ||
| [user@login00.darwin ~]$ mkdir -m $QE_BASEDIR_PRIVS " | [user@login00.darwin ~]$ mkdir -m $QE_BASEDIR_PRIVS " | ||
| [user@login00.darwin ~]$ QE_BUILDDIR=" | [user@login00.darwin ~]$ QE_BUILDDIR=" | ||
| Line 47: | Line 46: | ||
| Here, we create '' | Here, we create '' | ||
| <file make build.sh.darwin> | <file make build.sh.darwin> | ||
| + | #!/bin/bash -l | ||
| + | |||
| + | vpkg_require cmake/ | ||
| + | |||
| + | PREFIX=" | ||
| + | |||
| + | cmake -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx \ | ||
| + | -DCMAKE_Fortran_COMPILER=mpifort \ | ||
| + | -DCMAKE_INSTALL_PREFIX=" | ||
| + | -DCMAKE_C_FLAGS=" | ||
| + | -DCMAKE_Fortran_FLAGS=" | ||
| + | -DQE_ENABLE_OPENMP=ON -DCMAKE_BUILD_TYPE: | ||
| + | |||
| + | make -j 20 | ||
| + | make install | ||
| + | </ | ||
| + | |||
| + | <file make build.sh.caviness> | ||
| #!/bin/bash -l | #!/bin/bash -l | ||
| Line 63: | Line 80: | ||
| make install | make install | ||
| </ | </ | ||
| + | |||
| Executing the script compile and install quantum-expresso 7.3. | Executing the script compile and install quantum-expresso 7.3. | ||
| <code bash> | <code bash> | ||
| Line 116: | Line 134: | ||
| description: | description: | ||
| dependencies: | dependencies: | ||
| - | - openmpi/ | + | - openmpi/ |
| </ | </ | ||
| Line 128: | Line 146: | ||
| It is a good idea to specify which version definition should act as the default. | It is a good idea to specify which version definition should act as the default. | ||
| - | <file yaml quantum-espresso.vpkg_yaml> | + | <file yaml quantum-espresso.vpkg_yaml.darwin> |
| - | vasp: | + | quantum-espresso: |
| + | prefix: / | ||
| + | description: | ||
| + | url: " | ||
| + | |||
| + | default-version: | ||
| + | |||
| + | versions: | ||
| + | " | ||
| + | description: | ||
| + | dependencies: | ||
| + | - openmpi/ | ||
| + | </ | ||
| + | |||
| + | <file yaml quantum-espresso.vpkg_yaml.caviness> | ||
| + | quantum-espresso: | ||
| prefix: / | prefix: / | ||
| description: | description: | ||
| Line 140: | Line 173: | ||
| description: | description: | ||
| dependencies: | dependencies: | ||
| - | - openmpi/ | + | - openmpi/ |
| </ | </ | ||
| Line 151: | Line 184: | ||
| [user@login00.darwin ~]$ vpkg_check " | [user@login00.darwin ~]$ vpkg_check " | ||
| / | / | ||
| - | |||
| [quantum-espresso] { | [quantum-espresso] { | ||
| contexts: all | contexts: all | ||
| actions: { | actions: { | ||
| - | | + | |
| } | } | ||
| https:// | https:// | ||
| quantum-espresso | quantum-espresso | ||
| - | prefix: /home/ | + | prefix: /work/ |
| source file: / | source file: / | ||
| default version: quantum-espresso/ | default version: quantum-espresso/ | ||
| Line 166: | Line 198: | ||
| contexts: all | contexts: all | ||
| dependencies: | dependencies: | ||
| - | openmpi/ | + | openmpi/ |
| } | } | ||
| compiled with Open MPI, Intel compilers, MKL, ScaLAPACK | compiled with Open MPI, Intel compilers, MKL, ScaLAPACK | ||
| - | prefix: /home/ | + | prefix: /work/ |
| - | standard paths: { | + | |
| - | bin: / | + | |
| - | } | + | |
| } | } | ||
| } | } | ||
| } | } | ||
| + | |||
| </ | </ | ||
| The file had no errors in its YAML syntax. | The file had no errors in its YAML syntax. | ||
| Line 184: | Line 214: | ||
| <code bash> | <code bash> | ||
| [user@login00.darwin ~]$ vpkg_require quantum-espresso/ | [user@login00.darwin ~]$ vpkg_require quantum-espresso/ | ||
| - | Adding dependency `libfabric/ | + | Adding dependency `binutils/ |
| - | Adding dependency `binutils/ | + | Adding dependency `gcc/12.2.0` to your environment |
| - | Adding dependency `gcc/12.1.0` to your environment | + | |
| Adding dependency `intel-oneapi/ | Adding dependency `intel-oneapi/ | ||
| - | Adding dependency `openmpi/ | + | Adding dependency `ucx/ |
| + | Adding dependency `openmpi/ | ||
| Adding package `quantum-espresso/ | Adding package `quantum-espresso/ | ||
| [user@login00.darwin ~]$ which pw.x | [user@login00.darwin ~]$ which pw.x | ||
| ~/ | ~/ | ||
| </ | </ | ||
| + | |||
| + | ===== Scaling ===== | ||
| + | |||
| + | This is the wall time for the structure relaxation of silicon with respect to the number of cores. The wall time decreases with an increased number of cores. | ||
| + | |||
| + | {{: | ||