Merge pull request #12 from edoapra/main

generated nvidia_80 image

.github/workflows/apptainer_exachem.yml

@@ -22,7 +22,8 @@ jobs:
             - MPI-PR
           gpu:
             - cpu
-            - nvidia
+            - nvidia_70
+            - nvidia_80
             - amd_gfx908_rocm5.5.1
             - amd_gfx90a_rocm5.5.1
             - amd_gfx908_rocm6.0
@@ -44,7 +45,7 @@ jobs:
         else
           myversion=""
         fi
-        if [[ ${{ matrix.gpu }} !=  nvidia ]]; then
+        if [[ ${{ matrix.gpu }} !=  nvidia_70 ]]; then
           myversion+=.${{ matrix.gpu }}
         fi
         echo "exachemversion=$myversion" >> $GITHUB_ENV

apptainer.ompi41x/Singularity

@@ -35,7 +35,7 @@ echo "$(readlink /proc/$$/exe) is the shell in use"
 export DEBIAN_FRONTEND=noninteractive
 export ompi=4.1.6
 export ompi_prefix=ompi-$ompi
-export ucx=1.14.0
+export ucx=1.15.0
 export xpmem=2.7.3
 export knem=1.1.4
 export OMPI_DIR=/opt/ompi
@@ -48,6 +48,9 @@ bash -o  pipefail -c "if [[ $(echo $GPU | cut -c 1-3)  == 'amd' ]]; then echo gp
 echo 'ROCM_VERSION='`echo $GPU | cut -c 16-` > rocm_version.txt ;
 echo 'GPU_ARCH='`echo $GPU | cut -c 5-10` > gpu_arch.txt ;
 echo 'GPU=amd ' >  gpu.txt  ; fi"
+bash -o  pipefail -c "if [[ $(echo $GPU | cut -c 1-6)  == 'nvidia' ]]; then echo gpus is nvidia;
+echo 'GPU_ARCH='`echo $GPU | cut -c 8-9` > gpu_arch.txt ;
+echo 'GPU=nvidia ' >  gpu.txt  ; fi"
 export `cat ./gpu.txt`
 export `cat ./rocm_version.txt`
 export `cat ./gpu_arch.txt`
@@ -97,6 +100,7 @@ echo TAMM_BRANCH is $TAMM_BRANCH
  python3 python3-dev cmake  unzip zip perl automake libtool autoconf flex  \
  libnuma-dev libslurm-dev libpmi2-0-dev libpmi0-dev  libnl-3-dev libnl-route-3-dev udev \
  librdmacm-dev librdmacm1 rdma-core libibverbs-dev  ibverbs-providers \
+ libhwloc-dev \
  pkg-config gawk  software-properties-common linux-headers-generic \
             && apt-get install -q=2 -y  gcc-"$GCC_VERSION"  g++-"$GCC_VERSION" gfortran-"$GCC_VERSION" libgfortran-"$GCC_VERSION"-dev  make ssh patch curl rsync wget git file  bzip2 tar gnupg2 cmake \
 && update-alternatives --install /usr/bin/gcc gcc /usr/bin/gcc-"$GCC_VERSION" 100 \
@@ -208,7 +212,7 @@ cd .. ; rm -rf *tar*gz $ompi-prefix ucx-$ucx ;fi " \
 && 	     mkdir build && cd build  \
 &&              CMAKE_OPTIONS="-DCMAKE_INSTALL_PREFIX=/opt/install/CC -DMODULES='CC;DFT' "  \
 && 	     CMAKE_OPTIONS="$CMAKE_OPTIONS -DBLIS_CONFIG=zen3 -DMARCH_FLAGS=-march=znver3"  \
-&&              if [ ${GPU} = "nvidia" ]; then echo "nvidia gpu "; CMAKE_OPTIONS="$CMAKE_OPTIONS -DUSE_CUDA=ON -DGPU_ARCH=70" ; fi  \
+&&              if [ ${GPU} = "nvidia" ]; then echo "nvidia gpu "; CMAKE_OPTIONS="$CMAKE_OPTIONS -DUSE_CUDA=ON -DGPU_ARCH=${GPU_ARCH}" ; fi  \
 &&              if [ ${GPU} = "amd" ]; then echo "amd gpu "; CMAKE_OPTIONS="$CMAKE_OPTIONS -DUSE_HIP=ON -DROCM_ROOT=$ROCM_PATH -DGPU_ARCH=${GPU_ARCH} -DGCCROOT=/usr " ; ls -lrt $ROCM_PATH/include/rocblas/rocblas.h $ROCM_PATH/include/ ; ln -sf $ROCM_PATH/include/rocblas/rocblas.h $ROCM_PATH/include/rocblas.h; fi  \
 &&              export CMAKE_OPTIONS   \
 && 	     echo CMAKE_OPTIONS $CMAKE_OPTIONS  \