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updates from master #991

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merged 5 commits into from
Aug 9, 2024
Merged

updates from master #991

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d252b2c
typo
edoapra Aug 7, 2024
e754f2d
llmv-20
edoapra Aug 7, 2024
46fecee
amd aomp 19.0.3
edoapra Aug 7, 2024
ba0ad0d
Intel 2024.2.1
edoapra Aug 7, 2024
572a6ed
move to apt based install for oneapi
edoapra Aug 8, 2024
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6 changes: 6 additions & 0 deletions .github/workflows/github_actions.yml
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Expand Up @@ -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
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2 changes: 1 addition & 1 deletion src/config/makefile.h
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Expand Up @@ -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
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2 changes: 1 addition & 1 deletion src/tools/GNUmakefile
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Expand Up @@ -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 $(GA_DIR0) | sed -e 's/\//_/g')
endif
endif
else
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61 changes: 13 additions & 48 deletions travis/build_env.sh
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Expand Up @@ -29,7 +29,11 @@ if [ -z "$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 $XCODE_VERSION ]; then
echo XCODE_VERSION is not set
Expand Down Expand Up @@ -151,16 +155,9 @@ if [[ "$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="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"
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 [[ "$MPI_IMPL" == "intel" ]]; then
mpi_bin=" " ; mpi_libdev=" " scalapack_libdev=" "
Expand Down Expand Up @@ -189,49 +186,17 @@ if [[ "$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
Expand All @@ -242,8 +207,8 @@ 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
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6 changes: 5 additions & 1 deletion travis/nwchem.bashrc
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Expand Up @@ -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"
Expand Down
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