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49a498fc17
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@ -45,8 +45,9 @@ From: ubuntu:22.04
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echo source /opt/environment.sh >> /etc/bash.bashrc
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echo source /opt/environment.sh >> /etc/bash.bashrc
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%runscript
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%runscript
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exec /bin/bash $@
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exec /bin/bash "$@"
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%test
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%test
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ls /opt/champ/bin/vmc.mov1 || exit 1
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ls /opt/champ/bin/vmc.mov1 || exit 1
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@ -9,3 +9,4 @@ export FC=ifort
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export CC=icx
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export CC=icx
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export OMP_NUM_THREADS=1
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export OMP_NUM_THREADS=1
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export PATH=$PATH:/opt/champ/bin
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@ -14,11 +14,14 @@ apt install -y cmake python3 git make gcc g++
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git clone --depth=1 https://github.com/filippi-claudia/champ.git
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git clone --depth=1 https://github.com/filippi-claudia/champ.git
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cd champ
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cd champ
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echo "-march=core-avx2" >> /opt/ifort.cfg
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echo "-march=core-avx2" >> /opt/icx.cfg
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cmake -S. -Bbuild \
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cmake -S. -Bbuild \
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-DCMAKE_Fortran_COMPILER="mpiifort" \
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-DCMAKE_Fortran_COMPILER="mpiifort" \
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-DENABLE_TREXIO=ON \
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-DENABLE_TREXIO=ON \
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-DENABLE_QMCKL=ON
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-DENABLE_QMCKL=ON \
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-DVECTORIZATION="avx2"
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cmake --build build -j 8
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cmake --build build -j 8
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@ -16,7 +16,7 @@ which ifort \
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|| apt install -y gfortran
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|| apt install -y gfortran
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if [ $CC = icx ] ; then
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if [ $CC = icx ] ; then
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export CFLAGS="-Ofast -g -qmkl=sequential -ftz -fma -march=core-avx2"
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export CFLAGS="-Ofast -g -qmkl=sequential -fma -march=core-avx2 -finline"
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export FCFLAGS="-Ofast -g -qmkl=sequential -ftz -fma -march=core-avx2 -ip"
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export FCFLAGS="-Ofast -g -qmkl=sequential -ftz -fma -march=core-avx2 -ip"
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else
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else
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export CFLAGS="-Ofast -g -march=core-avx2"
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export CFLAGS="-Ofast -g -march=core-avx2"
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@ -3,7 +3,7 @@
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cd /opt
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cd /opt
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source environment.sh
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source environment.sh
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apt install -y wget libhdf5-dev libhdf5 make
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apt install -y wget libhdf5-dev hdf5-tools make
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[ -z $CC ] && apt install -y gcc
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[ -z $CC ] && apt install -y gcc
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[ -z $FC ] && apt install -y gfortran
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[ -z $FC ] && apt install -y gfortran
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