From d252b2c004c5439e71d1e070f3d8e214d6831f83 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 7 Aug 2024 14:28:44 -0700 Subject: [PATCH 1/5] typo --- src/tools/GNUmakefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/tools/GNUmakefile b/src/tools/GNUmakefile index e5de517584..522c64cfe9 100644 --- a/src/tools/GNUmakefile +++ b/src/tools/GNUmakefile @@ -629,7 +629,7 @@ ifdef USE_GAGITHUB GA_BRANCH = develop else GA_DIR0=ga-$(GA_BRANCH) - GA_DIR := (shell echo $(GA_DIR0) | sed -e 's/\//_/g') + GA_DIR := $(shell echo $(GA_DIR0) | sed -e 's/\//_/g') endif endif else From e754f2d3d8f53d4ed0bac0427f48d3367455da62 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 7 Aug 2024 14:48:13 -0700 Subject: [PATCH 2/5] llmv-20 --- .github/workflows/github_actions.yml | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml index 760ad22790..ee2fbdfab6 100644 --- a/.github/workflows/github_actions.yml +++ b/.github/workflows/github_actions.yml @@ -365,6 +365,12 @@ jobs: fc: nvfortran cc: gcc use_openmp: 2 + - os: ubuntu-22.04 + experimental: true + mpi_impl: mpich + armci_network: MPI-TS + nwchem_modules: "tinyqmpw" + fc: flang-new-20 - os: ubuntu-22.04 experimental: true mpi_impl: mpich From 46fecee6157d93db86af55c290f667877c322e13 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 7 Aug 2024 14:51:20 -0700 Subject: [PATCH 3/5] amd aomp 19.0.3 --- travis/build_env.sh | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/travis/build_env.sh b/travis/build_env.sh index defddf4662..af9f9dcf71 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -242,8 +242,8 @@ if [[ "$os" == "Linux" ]]; then fi if [[ "$FC" == "flang" ]]; then if [[ "USE_AOMP" == "Y" ]]; then - aomp_major=18 - aomp_minor=0-0 + aomp_major=19 + aomp_minor=0-3 wget -nv https://github.com/ROCm-Developer-Tools/aomp/releases/download/rel_"$aomp_major"."$aomp_minor"/aomp_Ubuntu2004_"$aomp_major"."$aomp_minor"_amd64.deb $MYSUDO dpkg -i aomp_Ubuntu2004_"$aomp_major"."$aomp_minor"_amd64.deb export PATH=/usr/lib/aomp_"$aomp_major"."$aomp_minor"/bin/:$PATH From ba0ad0d87aff9b46d17042c094187ec6894be84d Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 7 Aug 2024 14:32:46 -0700 Subject: [PATCH 4/5] Intel 2024.2.1 --- travis/build_env.sh | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/travis/build_env.sh b/travis/build_env.sh index af9f9dcf71..4f2aaf5e6e 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -153,10 +153,10 @@ if [[ "$os" == "Linux" ]]; then export TERM=dumb rm -f l_Base*sh l_HP*sh tries=0 ; until [ "$tries" -ge 10 ] ; do \ - dir_base="fdc7a2bc-b7a8-47eb-8876-de6201297144" - dir_hpc="7f096850-dc7b-4c35-90b5-36c12abd9eaa" - base="l_BaseKit_p_2024.1.0.596" - hpc="l_HPCKit_p_2024.1.0.560" + dir_base="e6ff8e9c-ee28-47fb-abd7-5c524c983e1c" + dir_hpc="d4e49548-1492-45c9-b678-8268cb0f1b05" + base="l_BaseKit_p_2024.2.1.100" + hpc="l_HPCKit_p_2024.2.0.635" wget -nv https://registrationcenter-download.intel.com/akdlm/IRC_NAS/"$dir_hpc"/"$hpc".sh \ && wget -nv https://registrationcenter-download.intel.com/akdlm/IRC_NAS/"$dir_base"/"$base".sh \ && break ;\ From 572a6edfdf5a2e12441d3dbb4089b6882c529882 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 7 Aug 2024 17:20:42 -0700 Subject: [PATCH 5/5] move to apt based install for oneapi --- src/config/makefile.h | 2 +- travis/build_env.sh | 57 +++++++++---------------------------------- travis/nwchem.bashrc | 6 ++++- 3 files changed, 17 insertions(+), 48 deletions(-) diff --git a/src/config/makefile.h b/src/config/makefile.h index 49b7ccd8d6..2d4bcfd214 100644 --- a/src/config/makefile.h +++ b/src/config/makefile.h @@ -2423,7 +2423,7 @@ ifneq ($(TARGET),LINUX) FOPTIONS += -qopt-report-file=stderr endif ifeq ($(V),-1) - FOPTIONS += -diag-disable=7713,8291,15009 + FOPTIONS += -diag-disable=7713,8291,15009,10448 endif # to avoid compiler crashes on simd directive. e.g .Version 15.0.2.164 Build 20150121 ifdef USE_NOSIMD diff --git a/travis/build_env.sh b/travis/build_env.sh index 4f2aaf5e6e..eee5a5da44 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -29,7 +29,11 @@ if [ -z "$DISTR" ] ; then DISTR=$dist fi echo DISTR is "$DISTR" - IONEAPI_ROOT=~/apps/oneapi +if [[ "$os" == "Darwin" ]]; then + IONEAPI_ROOT=~/apps/oneapi +else + IONEAPI_ROOT=/opt/intel/oneapi +fi if [[ "$os" == "Darwin" ]]; then if [ -z $XCODE_VERSION ]; then echo XCODE_VERSION is not set @@ -151,16 +155,9 @@ if [[ "$os" == "Linux" ]]; then if [[ "$MPI_IMPL" == "intel" || "$FC" == "ifort" || "$FC" == "ifx" ]]; then export APT_KEY_DONT_WARN_ON_DANGEROUS_USAGE=1 export TERM=dumb - rm -f l_Base*sh l_HP*sh - tries=0 ; until [ "$tries" -ge 10 ] ; do \ - dir_base="e6ff8e9c-ee28-47fb-abd7-5c524c983e1c" - dir_hpc="d4e49548-1492-45c9-b678-8268cb0f1b05" - base="l_BaseKit_p_2024.2.1.100" - hpc="l_HPCKit_p_2024.2.0.635" - wget -nv https://registrationcenter-download.intel.com/akdlm/IRC_NAS/"$dir_hpc"/"$hpc".sh \ - && wget -nv https://registrationcenter-download.intel.com/akdlm/IRC_NAS/"$dir_base"/"$base".sh \ - && break ;\ - tries=$((tries+1)) ; echo attempt no. $tries ; sleep 30 ; done + wget -O- https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB | gpg --dearmor | $MYSUDO tee /usr/share/keyrings/oneapi-archive-keyring.gpg > /dev/null + echo "deb [signed-by=/usr/share/keyrings/oneapi-archive-keyring.gpg] https://apt.repos.intel.com/oneapi all main" | $MYSUDO tee /etc/apt/sources.list.d/oneAPI.list + $MYSUDO apt-get update if [[ "$MPI_IMPL" == "intel" ]]; then mpi_bin=" " ; mpi_libdev=" " scalapack_libdev=" " @@ -189,49 +186,17 @@ if [[ "$os" == "Linux" ]]; then fi if [[ "$FC" == "ifort" ]] || [[ "$FC" == "ifx" ]]; then -# sh ./"$base".sh -a -c -s --action remove --install-dir $IONEAPI_ROOT --eula accept -# sh ./"$hpc".sh -a -c -s --action remove --install-dir $IONEAPI_ROOT --eula accept - - sh ./"$base".sh -a -c -s --action install --components intel.oneapi.lin.mkl.devel --install-dir $IONEAPI_ROOT --eula accept + $MYSUDO apt-get install -y intel-oneapi-compiler-fortran intel-oneapi-mkl intel-oneapi-compiler-dpcpp-cpp if [[ "$?" != 0 ]]; then df -h - echo "base kit install failed: exit code " "${?}" + echo "intel-oneapi-compiler-fortran install failed: exit code " "${?}" exit 1 fi - rm -rf $IONEAPI_ROOT/mkl/latest/lib/ia32 - rm -rf $IONEAPI_ROOT/mkl/latest/lib/intel64/*sycl* - rm -rf $IONEAPI_ROOT/mkl/latest/lib/intel64/*_pgi_* - rm -rf $IONEAPI_ROOT/mkl/latest/lib/intel64/*_gf_* - intel_components="intel.oneapi.lin.ifort-compiler:intel.oneapi.lin.dpcpp-cpp-compiler" - if [[ "$MPI_IMPL" == "intel" ]]; then - intel_components+=":intel.oneapi.lin.mpi.devel" - fi - sh ./"$hpc".sh -a -c -s --action install \ - --components "$intel_components" \ - --install-dir $IONEAPI_ROOT --eula accept - if [[ "$?" != 0 ]]; then - df -h - echo "hpc kit install failed: exit code " "${?}" - exit 1 - fi - rm -rf $IONEAPI_ROOT/compiler/latest/linux/lib/oclfpga - rm -f ./"$hpc".sh ./"$base".sh -#Critical updates for 2023.2 - wget https://registrationcenter-download.intel.com/akdlm/IRC_NAS/0d65c8d4-f245-4756-80c4-6712b43cf835/l_fortran-compiler_p_2023.2.1.8.sh - sh l_fortran-compiler_p_2023.2.1.8.sh -a -c -s --action install --install-dir $IONEAPI_ROOT --components intel.oneapi.lin.ifort-compiler --eula accept - wget https://registrationcenter-download.intel.com/akdlm/IRC_NAS/ebf5d9aa-17a7-46a4-b5df-ace004227c0e/l_dpcpp-cpp-compiler_p_2023.2.1.8.sh - sh l_dpcpp-cpp-compiler_p_2023.2.1.8.sh -a -s --install-dir $IONEAPI_ROOT --eula accept - if [[ "$?" != 0 ]]; then - echo "apt-get install failed: exit code " "${?}" - exit 1 - fi - rm -f l_*comp*sh || true - rm -rf $IONEAPI_ROOT/compiler/latest/linux/lib/oclfpga || true source "$IONEAPI_ROOT"/setvars.sh || true export I_MPI_F90="$FC" "$FC" -V ; if [[ $? != 0 ]]; then echo "Intel SW install failed"; exit 1; fi icx -V - + sudo rm -rf $MKLROOT/lib/*sycl* || true fi if [[ "$FC" == 'flang-new-'* ]]; then wget https://apt.llvm.org/llvm.sh diff --git a/travis/nwchem.bashrc b/travis/nwchem.bashrc index 921f6a2538..335d240b9f 100644 --- a/travis/nwchem.bashrc +++ b/travis/nwchem.bashrc @@ -54,7 +54,11 @@ if [[ "$FC" == "nvfortran" ]]; then export MPICH_FC=nvfortran fi if [[ "$FC" == "ifort" ]] || [[ "$FC" == "ifx" ]] ; then - IONEAPI_ROOT=~/apps/oneapi + if [[ "$os" == "Darwin" ]]; then + IONEAPI_ROOT=~/apps/oneapi + else + IONEAPI_ROOT=/opt/intel/oneapi + fi # source "$IONEAPI_ROOT"/compiler/latest/env/vars.sh source "$IONEAPI_ROOT"/setvars.sh --force export I_MPI_F90="$FC"