technical:recipes:quantum-espresso

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technical:recipes:quantum-espresso [2024-05-12 09:22] – [Compilation and Installation] bkangtechnical:recipes:quantum-espresso [2024-05-12 11:05] (current) – [Runtime environment] bkang
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 <code bash> <code bash>
 [user@login00.darwin ~]$ QE_INSTALL_PREFIX="${QE_BASEDIR}/v7.3" [user@login00.darwin ~]$ QE_INSTALL_PREFIX="${QE_BASEDIR}/v7.3"
 +[user@login00.darwin ~]$ export QE_INSTALL_PREFIX
 [user@login00.darwin ~]$ QE_SRC_PREFIX="${QE_BASEDIR}/qe-7.3" [user@login00.darwin ~]$ QE_SRC_PREFIX="${QE_BASEDIR}/qe-7.3"
 [user@login00.darwin ~]$ mkdir -m $QE_BASEDIR_PRIVS "$QE_INSTALL_PREFIX" [user@login00.darwin ~]$ mkdir -m $QE_BASEDIR_PRIVS "$QE_INSTALL_PREFIX"
Line 45: Line 46:
 Here, we create ''build.sh'' : Here, we create ''build.sh'' :
 <file make build.sh.darwin> <file make build.sh.darwin>
 +#!/bin/bash -l
 +
 +vpkg_require cmake/3.28.3 openmpi/4.1.5:intel-oneapi-2023 git
 +
 +PREFIX="${QE_INSTALL_PREFIX}"
 +
 +cmake -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx \
 +-DCMAKE_Fortran_COMPILER=mpifort \
 +-DCMAKE_INSTALL_PREFIX="${PREFIX}" \
 +-DCMAKE_C_FLAGS="-msse3 -axsse3,sse4.2,AVX,core-AVX2,CORE-AVX512" \
 +-DCMAKE_Fortran_FLAGS="-msse3 -axsse3,sse4.2,AVX,core-AVX2,CORE-AVX512" \
 +-DQE_ENABLE_OPENMP=ON -DCMAKE_BUILD_TYPE:STRING=RELWITHDEBINFO ../
 +
 +make -j 20
 +make install
 +</file>
 +
 +<file make build.sh.caviness>
 #!/bin/bash -l #!/bin/bash -l
  
Line 61: Line 80:
 make install make install
 </file> </file>
 +
 Executing the script compile and install quantum-expresso 7.3. Executing the script compile and install quantum-expresso 7.3.
 <code bash> <code bash>
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             description: compiled with Open MPI, Intel compilers, MKL, ScaLAPACK             description: compiled with Open MPI, Intel compilers, MKL, ScaLAPACK
             dependencies:             dependencies:
-                - openmpi/4.1.4:intel-2023+                - openmpi/4.1.5:intel-oneapi-2023
                                
 </code> </code>
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 It is a good idea to specify which version definition should act as the default.  This yields the following package definition file It is a good idea to specify which version definition should act as the default.  This yields the following package definition file
  
-<file yaml quantum-espresso.vpkg_yaml> +<file yaml quantum-espresso.vpkg_yaml.darwin> 
-vasp:+quantum-espresso:
     prefix: /home/user/sw/quantum-espresso     prefix: /home/user/sw/quantum-espresso
     description: quantum-espresso     description: quantum-espresso
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             description: compiled with Open MPI, Intel compilers, MKL, ScaLAPACK             description: compiled with Open MPI, Intel compilers, MKL, ScaLAPACK
             dependencies:             dependencies:
-                - openmpi/4.1.4:intel-2023+                - openmpi/4.1.5:intel-oneapi-2023 
 +</file> 
 + 
 +<file yaml quantum-espresso.vpkg_yaml.caviness> 
 +quantum-espresso: 
 +    prefix: /home/user/sw/quantum-espresso 
 +    description: quantum-espresso 
 +    url: "https://www.quantum-espresso.org/" 
 +     
 +    default-version: "v7.3" 
 +     
 +    versions: 
 +        "v7.3": 
 +            description: compiled with Open MPI, Intel compilers, MKL, ScaLAPACK 
 +            dependencies: 
 +                - openmpi/4.1.4:intel-oneapi-2023
 </file> </file>
  
Line 149: Line 184:
 [user@login00.darwin ~]$ vpkg_check "$VALET_PKG_DIR/quantum-espresso.vpkg_yaml" [user@login00.darwin ~]$ vpkg_check "$VALET_PKG_DIR/quantum-espresso.vpkg_yaml"
 /home/user/.valet/quantum-espresso.vpkg_yaml is OK /home/user/.valet/quantum-espresso.vpkg_yaml is OK
- 
 [quantum-espresso] { [quantum-espresso] {
   contexts: all   contexts: all
   actions: {   actions: {
-    VASP_PREFIX=${VALET_PATH_PREFIX} (contexts: development)+    QUANTUM_DASH_ESPRESSO_PREFIX=${VALET_PATH_PREFIX} (contexts: development)
   }   }
   https://www.quantum-espresso.org/   https://www.quantum-espresso.org/
   quantum-espresso   quantum-espresso
-  prefix: /home/user/sw/quantum-espresso+  prefix: /work/user/sw/quantum-espresso
   source file: /home/user/.valet/quantum-espresso.vpkg_yaml   source file: /home/user/.valet/quantum-espresso.vpkg_yaml
   default version: quantum-espresso/v7.3   default version: quantum-espresso/v7.3
Line 164: Line 198:
       contexts: all       contexts: all
       dependencies: {       dependencies: {
-        openmpi/4.1.4:intel-2023+        openmpi/4.1.5:intel-oneapi-2023
       }       }
       compiled with Open MPI, Intel compilers, MKL, ScaLAPACK       compiled with Open MPI, Intel compilers, MKL, ScaLAPACK
-      prefix: /home/user/sw/quantum-espresso/v7.3 +      prefix: /work/user/sw/quantum-espresso/v7.3
-      standard paths: { +
-        bin: /home/user/sw/quantum-espresso/v7.3/bin +
-      }+
     }     }
   }   }
 } }
 +
 </code> </code>
 The file had no errors in its YAML syntax.  Notice also that the standard path (''bin'') is found and noted by VALET! The file had no errors in its YAML syntax.  Notice also that the standard path (''bin'') is found and noted by VALET!
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 <code bash> <code bash>
 [user@login00.darwin ~]$ vpkg_require quantum-espresso/v7.3 [user@login00.darwin ~]$ vpkg_require quantum-espresso/v7.3
-Adding dependency `libfabric/1.13.2` to your environment +Adding dependency `binutils/2.35.1` to your environment 
-Adding dependency `binutils/2.35` to your environment +Adding dependency `gcc/12.2.0` to your environment
-Adding dependency `gcc/12.1.0` to your environment+
 Adding dependency `intel-oneapi/2023.0.0.25537` to your environment Adding dependency `intel-oneapi/2023.0.0.25537` to your environment
-Adding dependency `openmpi/4.1.4:intel-oneapi-2023` to your environment+Adding dependency `ucx/1.13.1` to your environment 
 +Adding dependency `openmpi/4.1.5:intel-oneapi-2023` to your environment
 Adding package `quantum-espresso/v7.3` to your environment Adding package `quantum-espresso/v7.3` to your environment
 [user@login00.darwin ~]$ which pw.x [user@login00.darwin ~]$ which pw.x
  • technical/recipes/quantum-espresso.1715520176.txt.gz
  • Last modified: 2024-05-12 09:22
  • by bkang