Merge pull request #16 from ARCHER2-HPC/modules-2022-12

Modules 2022 12
ARCHER2-HPC · Jun 22, 2023 · e36252d · e36252d
2 parents 466e597 + 2857757
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diff --git a/archer2/README.md b/archer2/README.md
@@ -54,7 +54,24 @@ Modulefiles are installed to
 
 ## Library modules (formerly TPSL)
 
-Some details for each package will appear here.
+Some details for each package appear in the respective directories.
+
+### Post upgrade 2023
+
+| Package      | Version  | Dependencies            | OpenMP? | MPI? |
+|--------------|----------|-------------------------|---------|------|
+| hypre        | 2.25.0   | none                    | yes     | yes  |
+| matio        | 1.5.23   | none                    | no      | no   |
+| metis        | 5.1.0    | none                    | yes     | no   |
+| mumps        | 5.5.1    | metis, parmetis, scotch | yes     | yes  |
+| parmetis     | 4.0.3    | none                    | yes     | yes  |
+| scotch       | 7.0.3    | none                    | no      | yes  |
+| sundials     | 4.1.0    | none                    | yes     | yes  |
+| superlu      | 5.3.0    | none                    | no      | no   |
+| superlu-dist | 8.1.2    | metis, parmetis         | yes     | yes  |
+
+
+### Pre-upgrade 2023
 
 | Package      | Version  | Dependencies            | OpenMP? | MPI? |
 |--------------|----------|-------------------------|---------|------|
@@ -69,8 +86,27 @@ Some details for each package will appear here.
 | superlu      | 5.2.2    | none                    | no      | no   |
 | superlu-dist | 6.4.0    | metis, parmetis         | yes     | yes  |
 
+
 ## Library modules (others via pe-scripts)
 
+### Post upgrade 2023
+
+| Package      | Version  | Dependencies               | OpenMP? | MPI? |
+|--------------|----------|----------------------------|---------|------|
+| adios        | PENDING  | cray-hdf5-parallel         | no      | yes  |
+| boost        | 1.81.0   | none                       | no      | yes  |
+| petsc        | 3.18.5   | superlu, superlu-dist,     | no      | yes  |
+|              |          | metis, parmetis, scotch,   |         |      |
+|              |          | mumps, hypre,              |         |      |
+|              |          | cray-hdf5-parallel         |         |      |
+| slepc        | 3.18.3   | petsc                      | no      | yes  |
+| trilinos     | 13.4.1   | cray-hdf5-parallel         | yes     | yes  |
+|              |          | cray-netcdf-hdf5parallel   |         |      |
+|              |          | tpsl (bar hypre,sundials   |         |      |
+|              |          | and glm) boost             |         |      |
+
+### Pre upgrade 2023
+
 | Package      | Version  | Dependencies               | OpenMP? | MPI? |
 |--------------|----------|----------------------------|---------|------|
 | adios        | 1.13.1   | cray-hdf5-parallel         | no      | yes  |
@@ -85,6 +121,7 @@ Some details for each package will appear here.
 |              |          | tpsl (bar hypre,sundials)  |         |      |
 |              |          | boost                      |         |      |
 
+
 ## Library modules (other CSE)
 
 | Package      | Version  | Dependencies               | OpenMP? | MPI? |

diff --git a/archer2/command_line.sh b/archer2/command_line.sh
@@ -5,9 +5,12 @@ set -e
 # Switch off paging (esp. for long listings)
 export LMOD_PAGER="None"
 
+# Library versions
+source $(pwd)/archer2/versions.sh
+
 # Default location, PE
 cse_root=/work/y07/shared
-cpe_version=21.04
+cpe_version=22.12
 
 # Common functions plus command line argument processing
 

diff --git a/archer2/libraries/adios/build-adios.sh b/archer2/libraries/adios/build-adios.sh
@@ -32,17 +32,12 @@ function adiosLoadModuleDependencies {
 
     moduleUseLibs
     module load cmake
-    # While AOCC pending pkgconfig fix
-    #module load cray-hdf5-parallel/${CRAY_HDF5_PARALLEL_VERSION}
-    module load epcc-cray-hdf5-parallel/${CRAY_HDF5_PARALLEL_VERSION}
+    module load cray-hdf5-parallel/${CRAY_HDF5_PARALLEL_VERSION}
 }
 
 function adiosUnloadModuleDependencies {
 
-
-    module unload epcc-cray-hdf5-parallel
-    # While AOCC pending pkgconfig fix
-    #module unload cray-hdf5-parallel
+    module unload cray-hdf5-parallel
     module unload cmake
 }
 

diff --git a/archer2/libraries/adios/module_preamble.lua b/archer2/libraries/adios/module_preamble.lua
@@ -5,7 +5,7 @@
 family("adios")
 
 prereq_any("PrgEnv-cray", "PrgEnv-gnu", "PrgEnv-aocc")
-depends_on("epcc-cray-hdf5-parallel/1.12.0.3")
+depends_on("cray-hdf5-parallel")
 
 -- This is introspection; may want to set explicitly.
 

diff --git a/archer2/libraries/boost/build-boost.sh b/archer2/libraries/boost/build-boost.sh
@@ -7,7 +7,6 @@ script_dir="$(dirname "${script}")"
 script_root="$(dirname "${script%/*/*}")"
 
 source ${script_root}/pkgconfig-lib.sh
-source ${script_root}/versions.sh
 source ${script_root}/command_line.sh
 
 function main {
@@ -90,10 +89,10 @@ function boostBuild {
     # Eliminate all shared libraries for now
     IFS="." read -r -a mmp <<< "${BOOST_VERSION}"
 
-    rm ${prefix}/lib/lib*.so
-    rm ${prefix}/lib/lib*.so.${mmp[0]}
-    rm ${prefix}/lib/lib*.so.${mmp[0]}.${mmp[1]}
-    rm ${prefix}/lib/lib*.so.${mmp[0]}.${mmp[1]}.${mmp[2]}
+    rm -f ${prefix}/lib/lib*.so
+    rm -f ${prefix}/lib/lib*.so.${mmp[0]}
+    rm -f ${prefix}/lib/lib*.so.${mmp[0]}.${mmp[1]}
+    rm -f ${prefix}/lib/lib*.so.${mmp[0]}.${mmp[1]}.${mmp[2]}
 
 }
 

diff --git a/archer2/libraries/hypre/build-hypre.sh b/archer2/libraries/hypre/build-hypre.sh
@@ -7,7 +7,6 @@ script_dir="$(dirname "${script}")"
 script_root="$(dirname "${script%/*/*}")"
 
 source ${script_root}/pkgconfig-lib.sh
-source ${script_root}/versions.sh
 source ${script_root}/command_line.sh
 
 function main {

diff --git a/archer2/libraries/matio/build-matio.sh b/archer2/libraries/matio/build-matio.sh
@@ -7,7 +7,6 @@ script_dir="$(dirname "${script}")"
 script_root="$(dirname "${script%/*/*}")"
 
 source ${script_root}/pkgconfig-lib.sh
-source ${script_root}/versions.sh
 source ${script_root}/command_line.sh
 
 function main {

diff --git a/archer2/libraries/metis/build-metis.sh b/archer2/libraries/metis/build-metis.sh
@@ -11,7 +11,6 @@ script_dir="$(dirname "${script}")"
 script_root="$(dirname "${script%/*/*}")"
 
 source ${script_root}/pkgconfig-lib.sh
-source ${script_root}/versions.sh
 source ${script_root}/command_line.sh
 
 function main {
@@ -26,6 +25,8 @@ function main {
 
     metisInstallModuleFileLua
     metisInstallationTest
+
+    printf "Installation of metis complete\n"
 }
 
 function metisBuildAocc {

diff --git a/archer2/libraries/mumps/build-mumps.sh b/archer2/libraries/mumps/build-mumps.sh
@@ -7,7 +7,6 @@ script_dir="$(dirname "${script}")"
 script_root="$(dirname "${script%/*/*}")"
 
 source ${script_root}/pkgconfig-lib.sh
-source ${script_root}/versions.sh
 source ${script_root}/command_line.sh
 
 function main {
@@ -16,9 +15,9 @@ function main {
 
     local install_root=${install_root_libs}/mumps/${MUMPS_VERSION}
 
-    ${build_cce} && mumpsBuildCray ${install_root}
-    ${build_gnu} && mumpsBuildGnu  ${install_root}
-    ${build_amd} && mumpsBuildAocc ${install_root}
+    [[ ${build_cce} ]] && mumpsBuildCray ${install_root}
+    [[ ${build_gnu} ]] && mumpsBuildGnu  ${install_root}
+    [[ ${build_amd} ]] && mumpsBuildAocc ${install_root}
 
     mumpsInstallModuleFileLua
     mumpsInstallationTest
@@ -198,6 +197,8 @@ function mumpsInstallModuleFileLua {
     cat ${module_preamble}     > ${module_file}
     cat ${module_boilerplate} >> ${module_file}
 
+    sed -i "s/SCOTCH_VERSION_TAG/${SCOTCH_VERSION}/" ${module_file}
+
     module use ${module_dir}
     module load mumps/${MUMPS_VERSION}
 

diff --git a/archer2/libraries/mumps/module_preamble.lua b/archer2/libraries/mumps/module_preamble.lua
@@ -5,7 +5,7 @@ family("mumps")
 prereq_any("PrgEnv-cray", "PrgEnv-gnu", "PrgEnv-aocc")
 depends_on("metis/5.1.0")
 depends_on("parmetis/4.0.3")
-depends_on("scotch/6.1.0")
+depends_on("scotch/SCOTCH_VERSION_TAG")
 
 -- This is introspection; may want to set explicitly.
 

diff --git a/archer2/libraries/parmetis/build-parmetis.sh b/archer2/libraries/parmetis/build-parmetis.sh
@@ -7,7 +7,6 @@ script_dir="$(dirname "${script}")"
 script_root="$(dirname "${script%/*/*}")"
 
 source ${script_root}/pkgconfig-lib.sh
-source ${script_root}/versions.sh
 source ${script_root}/command_line.sh
 
 function main {

diff --git a/archer2/libraries/petsc/build-petsc.sh b/archer2/libraries/petsc/build-petsc.sh
@@ -7,7 +7,6 @@ script_dir="$(dirname "${script}")"
 script_root="$(dirname "${script%/*/*}")"
 
 source ${script_root}/pkgconfig-lib.sh
-source ${script_root}/versions.sh
 source ${script_root}/command_line.sh
 
 function main {
@@ -16,9 +15,9 @@ function main {
 
     local install_root=${install_root_libs}/petsc/${PETSC_VERSION}
 
-    ${build_cce} && petscBuildCray ${install_root}
-    ${build_gnu} && petscBuildGnu  ${install_root}
-    ${build_amd} && petscBuildAocc ${install_root}
+    [[ ${build_cce} ]] && petscBuildCray ${install_root}
+    [[ ${build_gnu} ]] && petscBuildGnu  ${install_root}
+    [[ ${build_amd} ]] && petscBuildAocc ${install_root}
 
     petscInstallModuleFileLua
     petscInstallationTest
@@ -31,8 +30,7 @@ function petscLoadModuleDependencies {
     moduleUseLibs
 
     # Pending AOCC pkgconfig fix...
-    #module load cray-hdf5-parallel/${CRAY_HDF5_PARALLEL_VERSION}
-    module load epcc-cray-hdf5-parallel/${CRAY_HDF5_PARALLEL_VERSION}
+    module load cray-hdf5-parallel/${CRAY_HDF5_PARALLEL_VERSION}
     module load hypre/${HYPRE_VERSION}
     module load mumps/${MUMPS_VERSION}
     module load superlu/${SUPERLU_VERSION}
@@ -42,8 +40,7 @@ function petscLoadModuleDependencies {
 
 function petscUnloadModuleDependencies {
 
-    module unload epcc-cray-hdf5-parallel/${CRAY_HDF5_PARALLEL_VERSION}
-    #module unload cray-hdf5-parallel/${CRAY_HDF5_PARALLEL_VERSION}
+    module unload cray-hdf5-parallel/${CRAY_HDF5_PARALLEL_VERSION}
     module unload hypre/${HYPRE_VERSION}
     module unload mumps/${MUMPS_VERSION}
     module unload superlu/${SUPERLU_VERSION}
@@ -166,6 +163,11 @@ function petscInstallModuleFileLua {
     cat ${module_preamble}     > ${module_file}
     cat ${module_boilerplate} >> ${module_file}
 
+    sed -i "s/HYPRE_VERSION_TAG/${HYPRE_VERSION}/" ${module_file}
+    sed -i "s/MUMPS_VERSION_TAG/${MUMPS_VERSION}/" ${module_file}
+    sed -i "s/SUPERLU_VERSION_TAG/${SUPERLU_VERSION}/" ${module_file}
+    sed -i "s/SUPERLU_DIST_VERSION_TAG/${SUPERLUDIST_VERSION}/" ${module_file}
+
     module use ${module_dir}
     module load petsc/${PETSC_VERSION}
 

diff --git a/archer2/libraries/petsc/module_preamble.lua b/archer2/libraries/petsc/module_preamble.lua
@@ -4,11 +4,11 @@ family("petsc")
 
 prereq_any("PrgEnv-cray", "PrgEnv-gnu", "PrgEnv-aocc")
 
-depends_on("epcc-cray-hdf5-parallel/1.12.0.3")
-depends_on("hypre/2.18.0")
-depends_on("mumps/5.3.5")
-depends_on("superlu/5.2.2")
-depends_on("superlu-dist/6.4.0")
+depends_on("cray-hdf5-parallel")
+depends_on("hypre/HYPRE_VERSION_TAG")
+depends_on("mumps/MUMPS_VERSION_TAG")
+depends_on("superlu/SUPERLU_VERSION_TAG")
+depends_on("superlu-dist/SUPERLU_DIST_VERSION_TAG")
 
 
 -- This is introspection; may want to set explicitly.

diff --git a/archer2/libraries/scotch/README.md b/archer2/libraries/scotch/README.md
@@ -2,12 +2,22 @@
 
 ## Build
 
-The single installation generates both serial `scotch` and parallel `ptscotch` under
-the same banner of `scotch`. E.g.,
+The single installation generates both serial `scotch` and parallel
+`ptscotch` under the same banner of `scotch`. E.g.,
 ```
+$ salloc --nodes=1 --time=00:30:00 --partition=standard --qos=standard
 $ bash ./archer2/libraries/scotch/build-scotch.sh --prefix=/work/y07/shared
 ```
 
+Note that v6 and v7 have different baseline build scripts in `./sh/tpsl/scotch.sh` and `./sh/tpsl/scotchv7.sh` respectively. The version 7 has moved to the
+`cmake` build route, which has the advantage that the testing is much
+easier, but the disadvantage that it doesn't handle the `libscotchmetis`
+build so well (it would have to look more like the v6 build without
+tests). So the `libscotchmetis` build in v7 is switched off entirely.
+This prevent collisions between the scotchmetis versions and the true
+metis and partmetis versions in places where both are active (e.g., PETSc).
+
+
 ## Module
 
 The module template is `modulefile.tcl` which does not need to load any