Merge pull request #1090 from edoapra/stdgnu23

patch for ga 5.9
nwchemgit · Mar 5, 2025 · 0810783 · 0810783
2 parents fb430cc + fe8ef0b
commit 0810783
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Showing 3 changed files with 44 additions and 32 deletions.
diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml
@@ -206,33 +206,33 @@ jobs:
             fc: ifx
             use_openmp: 2
           - os: ubuntu-latest
-            experimental: true 
+            experimental: true
             mpi_impl: mpich
             armci_network: MPI-TS
             nwchem_modules: "tce"
             fc: flang
             cc: clang
           - os: ubuntu-latest
-            experimental: true 
+            experimental: true
             mpi_impl: intel
             armci_network: MPI-PR
             nwchem_modules: "tinyqmpw python"
             fc: ifx
           - os: ubuntu-latest
-            experimental: true 
+            experimental: true
             mpi_impl: intel
             armci_network: SOCKETS
             nwchem_modules: "tce"
             fc: ifx
           - os: ubuntu-22.04
-            experimental: true 
+            experimental: true
             mpi_impl: intel
             armci_network: MPI-PR
             nwchem_modules: "tinyqmpw python"
             fc: ifx
             use_openmp: 2
           - os: ubuntu-22.04
-            experimental: true 
+            experimental: true
             mpi_impl: intel
             armci_network: SOCKETS
             nwchem_modules: "tce"
@@ -255,7 +255,7 @@ jobs:
             cc: icx
             use_libxc: 1
           - os: macos-latest
-            experimental: true 
+            experimental: true
             mpi_impl: openmpi
             armci_network: MPI-TS
             nwchem_modules: "tinyqmpw"
@@ -264,15 +264,15 @@ jobs:
             use_libxc: 1
             xcode_version: 15.3
           - os: macos-15
-            experimental: true 
+            experimental: true
             mpi_impl: openmpi
             armci_network: MPI-TS
             nwchem_modules: "tinyqmpw python"
             fc: gfortran-13
             use_libxc: 1
             xcode_version: 15.2
           - os: ubuntu-22.04
-            experimental: true 
+            experimental: true
             mpi_impl: mpich
             armci_network: MPI-PT
             nwchem_modules: "nwdft solvation driver"
@@ -296,15 +296,15 @@ jobs:
             cc: icx
             use_simint: 1
           - os: ubuntu-22.04
-            experimental: true 
+            experimental: true
             mpi_impl: mpich
             armci_network: MPI-PR
             nwchem_modules: "tinyqmpw python"
             fc: gfortran-10
             cc: gcc-10
             use_libxc: 1
           - os: macos-15
-            experimental: true 
+            experimental: true
             mpi_impl: openmpi
             armci_network: MPI-PR
             nwchem_modules: "qmandpw qmd"
@@ -451,21 +451,21 @@ jobs:
             blas_size: 8
       fail-fast: false
     env:
-        MPI_IMPL: ${{ matrix.mpi_impl }}
-        ARMCI_NETWORK: ${{ matrix.armci_network }}
-        NWCHEM_MODULES: ${{ matrix.nwchem_modules }}
-        USE_SIMINT: ${{ matrix.use_simint }}
-        USE_LIBXC: ${{ matrix.use_libxc }}
-        USE_TBLITE: ${{ matrix.use_tblite }}
-        BUILD_PLUMED: ${{ matrix.build_plumed }}
-        FC: ${{ matrix.fc }}
-        CC: ${{ matrix.cc }}
-        COMEX_MAX_NB_OUTSTANDING: 4
-        SIMINT_MAXAM: 4
-        BLAS_ENV:  ${{ matrix.blas }}
-        BLAS_SIZE:  ${{ matrix.blas_size }}
-        USE_OPENMP:  ${{ matrix.use_openmp }}
-        XCODE_VERSION:  ${{ matrix.xcode_version }}
+      MPI_IMPL: ${{ matrix.mpi_impl }}
+      ARMCI_NETWORK: ${{ matrix.armci_network }}
+      NWCHEM_MODULES: ${{ matrix.nwchem_modules }}
+      USE_SIMINT: ${{ matrix.use_simint }}
+      USE_LIBXC: ${{ matrix.use_libxc }}
+      USE_TBLITE: ${{ matrix.use_tblite }}
+      BUILD_PLUMED: ${{ matrix.build_plumed }}
+      FC: ${{ matrix.fc }}
+      CC: ${{ matrix.cc }}
+      COMEX_MAX_NB_OUTSTANDING: 4
+      SIMINT_MAXAM: 4
+      BLAS_ENV: ${{ matrix.blas }}
+      BLAS_SIZE: ${{ matrix.blas_size }}
+      USE_OPENMP: ${{ matrix.use_openmp }}
+      XCODE_VERSION: ${{ matrix.xcode_version }}
     continue-on-error: ${{ matrix.experimental }}
     steps:
       - name: pkg cleanup
@@ -481,7 +481,7 @@ jobs:
           sudo apt-get purge -y temurin-*jdk openjdk-*
           sudo apt-get purge -y llvm-*-dev
           sudo apt-get -y clean
-          sudo apt-get autoremove -y 
+          sudo apt-get autoremove -y
           dpkg-query -Wf '${Installed-Size}\t${Package}\n' | sort -n
           df -h
           fi
@@ -541,12 +541,6 @@ jobs:
         run: |
           ./travis/run_qas.sh
       - name: Check if QA testing has failed
-#        if: steps.qa_test.outcome == 'failure' || steps.qa_test.outcome == 'cancelled'
         if: ${{ failure() }} &&  steps.qa_test.outcome == 'failure'
         run: |
           ./travis/check_qas.sh
-  
-
-
-
-
diff --git a/src/tools/get-tools-github b/src/tools/get-tools-github
@@ -204,6 +204,7 @@ if [[ -d "ga-5.9" ]]; then
     if [[ ! -f "ga-5.9/patched59" ]]; then
 	./gasparse_patch.sh $GA_DIR
         ./eaf32bit_patch.sh $GA_DIR
+        ./grouphostname_patch.sh $GA_DIR
 	echo patched
 	touch ga-5.9/patched59
     fi

diff --git a/src/tools/grouphostname_patch.sh b/src/tools/grouphostname_patch.sh
@@ -0,0 +1,17 @@
+#!/usr/bin/env bash
+rm -f grouphostname.patch
+cat > grouphostname.patch <<EOF
+--- $1/comex/src-mpi-pr/groups.c
++++ $1/comex/src-mpi-pr/groups.c
+@@ -453,7 +453,7 @@ void comex_group_init(MPI_Comm comm)
+     /* create node comm */
+     /* MPI_Comm_split requires a non-negative color,
+      * so sort and sanitize */
+-    sorted = (long*)malloc(sizeof(host_name_t) * g_state.size);
++    sorted = (host_name_t*)malloc(sizeof(host_name_t) * g_state.size);
+     (void)memcpy(sorted, g_state.host, sizeof(host_name_t)*g_state.size);
+     qsort(sorted, g_state.size, sizeof(host_name_t), cmpname);
+     /* count is number of distinct host IDs that are lower than
+EOF
+patch -p0 -s -N < grouphostname.patch
+echo grouphostname.patch applied