Commit 1387ac8a authored by David Brusson's avatar David Brusson
Browse files

Image Amber18

parent 5c90b60a
Bootstrap: docker
From: ubuntu:focal
%runscript
echo "Image contenant amber18"
%files
/home/brusson/Téléchargements/Amber18.tar.bz2 /usr/local/
/home/brusson/Téléchargements/AmberTools18.tar.bz2 /usr/local/
%environment
MPIVER=4.0
MPISUBVER=7
export VT_MPI="impi4"
export INTEL_PYTHONHOME="/usr/local/intel-oneAPI2021/debugger/10.0.0/dep"
export ONEAPI_ROOT="/usr/local/intel-oneAPI2021"
export DAALROOT="/usr/local/intel-oneAPI2021/dal/2021.1.1"
export CPLUS_INCLUDE_PATH="/usr/local/intel-oneAPI2021/clck/2021.1.1/include:$CPLUS_INCLUDE_PATH"
export PATH="/usr/local/intel-oneAPI2021/advisor/2021.1.1/bin64:$PATH"
export PATH="/usr/local/intel-oneAPI2021/vpl/2021.1.1/bin:$PATH"
export PATH="/usr/local/intel-oneAPI2021/compiler/2021.1.1/linux/ioc/bin:$PATH"
export PATH="/usr/local/intel-oneAPI2021/compiler/2021.1.1/linux/bin:$PATH"
export PATH="/usr/local/intel-oneAPI2021/compiler/2021.1.1/linux/bin/intel64:$PATH"
export PATH="/usr/local/intel-oneAPI2021/dpcpp-ct/2021.1.1/bin:$PATH"
export PATH="/usr/local/intel-oneAPI2021/inspector/2021.1.1/bin64:$PATH"
export PATH="/usr/local/intel-oneAPI2021/vtune/2021.1.1/bin64:$PATH"
export PATH="/usr/local/intel-oneAPI2021/clck/2021.1.1/bin/intel64:$PATH"
export PATH="/usr/local/intel-oneAPI2021/dev-utilities/2021.1.1/bin:$PATH"
export PATH="/usr/local/intel-oneAPI2021/itac/2021.1.1/bin:$PATH"
export PATH="/usr/local/intel-oneAPI2021/itac/2021.1.1/bin:$PATH"
export PATH="/usr/local/intel-oneAPI2021/mkl/2021.1.1/bin/intel64:$PATH"
export PATH="/usr/local/intel-oneAPI2021/debugger/10.0.0/gdb/intel64/bin:$PATH"
export CCL_ATL_TRANSPORT_PATH="/usr/local/intel-oneAPI2021/ccl/2021.1.1/lib/cpu_gpu_dpcpp"
export CLCK_ROOT="/usr/local/intel-oneAPI2021/clck/2021.1.1"
export APM="/usr/local/intel-oneAPI2021/advisor/2021.1.1/perfmodels"
export MANPATH="/usr/local/intel-oneAPI2021/clck/2021.1.1/man:$MANPATH"
export MANPATH="/usr/local/intel-oneAPI2021/itac/2021.1.1/man:$MANPATH"
export MANPATH="/usr/local/intel-oneAPI2021/debugger/10.0.0/documentation/man:$MANPATH"
export MANPATH="/usr/local/intel-oneAPI2021/compiler/2021.1.1/documentation/en/man/common:$MANPATH"
export LIBRARY_PATH="/usr/local/intel-oneAPI2021/tbb/2021.1.1/env/../lib/intel64/gcc4.8:/usr/local/intel-oneAPI2021/mkl/2021.1.1/lib/intel64:/usr/local/intel-oneAPI2021/clck/2021.1.1/lib/intel64:/usr/local/intel-oneAPI2021/ippcp/2021.1.1/lib/intel64:/usr/local/intel-oneAPI2021/compiler/2021.1.1/linux/compiler/lib/intel64_lin:/usr/local/intel-oneAPI2021/compiler/2021.1.1/linux/lib:/usr/local/intel-oneAPI2021/ccl/2021.1.1/lib/cpu_gpu_dpcpp:/usr/local/intel-oneAPI2021/vpl/2021.1.1/lib:/usr/local/intel-oneAPI2021/ipp/2021.1.1/lib/intel64:/usr/local/intel-oneAPI2021/dnnl/2021.1.1/cpu_dpcpp_gpu_dpcpp/lib:/usr/local/intel-oneAPI2021/dal/2021.1.1/lib/intel64:$LIBRARY_PATH"
export DAL_MINOR_BINARY="0"
export IPPCRYPTOROOT="/usr/local/intel-oneAPI2021/ippcp/2021.1.1"
export CCL_CONFIGURATION="cpu_gpu_dpcpp"
export CMAKE_PREFIX_PATH="/usr/local/intel-oneAPI2021/tbb/2021.1.1/env/..:/usr/local/intel-oneAPI2021/vpl:$CMAKE_PREFIX_PATH"
export DPCT_BUNDLE_ROOT="/usr/local/intel-oneAPI2021/dpcpp-ct/2021.1.1"
export IPP_TARGET_ARCH="intel64"
export VT_ROOT="/usr/local/intel-oneAPI2021/itac/2021.1.1"
export CLASSPATH="/usr/local/intel-oneAPI2021/dal/2021.1.1/lib/onedal.jar"
export VPL_BIN="/usr/local/intel-oneAPI2021/vpl/2021.1.1/bin"
export ADVISOR_2021_DIR="/usr/local/intel-oneAPI2021/advisor/2021.1.1"
export IPPCP_TARGET_ARCH="intel64"
export DNNLROOT="/usr/local/intel-oneAPI2021/dnnl/2021.1.1/cpu_dpcpp_gpu_dpcpp"
export IPPROOT="/usr/local/intel-oneAPI2021/ipp/2021.1.1"
export VPL_INCLUDE="/usr/local/intel-oneAPI2021/vpl/2021.1.1/include"
export DALROOT="/usr/local/intel-oneAPI2021/dal/2021.1.1"
export VPL_LIB="/usr/local/intel-oneAPI2021/vpl/2021.1.1/lib"
export CCL_ROOT="/usr/local/intel-oneAPI2021/ccl/2021.1.1"
export INTEL_LICENSE_FILE="/usr/local/intel-oneAPI2021/clck/2021.1.1/licensing"
export VT_LIB_DIR="/usr/local/intel-oneAPI2021/itac/2021.1.1/lib"
export VT_ADD_LIBS="-ldwarf -lelf -lvtunwind -lm -lpthread"
export CPATH="/usr/local/intel-oneAPI2021/tbb/2021.1.1/env/../include:/usr/local/intel-oneAPI2021/mkl/2021.1.1/include:/usr/local/intel-oneAPI2021/dpl/2021.1.1/linux/include:/usr/local/intel-oneAPI2021/dev-utilities/2021.1.1/include:/usr/local/intel-oneAPI2021/ippcp/2021.1.1/include:/usr/local/intel-oneAPI2021/dpcpp-ct/2021.1.1/include:/usr/local/intel-oneAPI2021/compiler/2021.1.1/linux/include:/usr/local/intel-oneAPI2021/ccl/2021.1.1/include/cpu_gpu_dpcpp:/usr/local/intel-oneAPI2021/vpl/2021.1.1/include:/usr/local/intel-oneAPI2021/ipp/2021.1.1/include:/usr/local/intel-oneAPI2021/dnnl/2021.1.1/cpu_dpcpp_gpu_dpcpp/lib:/usr/local/intel-oneAPI2021/dal/2021.1.1/include:$CPATH"
export LD_LIBRARY_PATH="/usr/local/intel-oneAPI2021/debugger/10.0.0/dep/lib:/usr/local/intel-oneAPI2021/debugger/10.0.0/libipt/intel64/lib:/usr/local/intel-oneAPI2021/debugger/10.0.0/gdb/intel64/lib:/usr/local/intel-oneAPI2021/tbb/2021.1.1/env/../lib/intel64/gcc4.8:/usr/local/intel-oneAPI2021/mkl/2021.1.1/lib/intel64:/usr/local/intel-oneAPI2021/itac/2021.1.1/slib:/usr/local/intel-oneAPI2021/ippcp/2021.1.1/lib/intel64:/usr/local/intel-oneAPI2021/compiler/2021.1.1/linux/lib:/usr/local/intel-oneAPI2021/compiler/2021.1.1/linux/lib/x64:/usr/local/intel-oneAPI2021/compiler/2021.1.1/linux/lib/emu:/usr/local/intel-oneAPI2021/compiler/2021.1.1/linux/compiler/lib/intel64_lin:/usr/local/intel-oneAPI2021/compiler/2021.1.1/linux/compiler/lib:/usr/local/intel-oneAPI2021/ccl/2021.1.1/lib/cpu_gpu_dpcpp:/usr/local/intel-oneAPI2021/vpl/2021.1.1/lib:/usr/local/intel-oneAPI2021/ipp/2021.1.1/lib/intel64:/usr/local/intel-oneAPI2021/dnnl/2021.1.1/cpu_dpcpp_gpu_dpcpp/lib:/usr/local/intel-oneAPI2021/dal/2021.1.1/lib/intel64:$LD_LIBRARY_PATH"
export PKG_CONFIG_PATH="/usr/local/intel-oneAPI2021/mkl/2021.1.1/tools/pkgconfig:/usr/local/intel-oneAPI2021/vtune/2021.1.1/include/pkgconfig/lib64:/usr/local/intel-oneAPI2021/inspector/2021.1.1/include/pkgconfig/lib64:/usr/local/intel-oneAPI2021/advisor/2021.1.1/include/pkgconfig/lib64:$PKG_CONFIG_PATH"
export DAL_MAJOR_BINARY="1"
export TBBROOT="/usr/local/intel-oneAPI2021/tbb/2021.1.1/env/.."
export VPL_ROOT="/usr/local/intel-oneAPI2021/vpl/2021.1.1"
export SETVARS_COMPLETED="1"
export VT_SLIB_DIR="/usr/local/intel-oneAPI2021/itac/2021.1.1/slib"
export VTUNE_PROFILER_2021_DIR="/usr/local/intel-oneAPI2021/vtune/2021.1.1"
export INFOPATH="/usr/local/intel-oneAPI2021/debugger/10.0.0/documentation/info/"
export OCL_ICD_FILENAMES="/usr/local/intel-oneAPI2021/compiler/2021.1.1/linux/lib/x64/libintelocl.so"
export MKLROOT="/usr/local/intel-oneAPI2021/mkl/2021.1.1"
export PYTHONPATH="/usr/local/intel-oneAPI2021/advisor/2021.1.1/pythonapi"
export INSPECTOR_2021_DIR="/usr/local/intel-oneAPI2021/inspector/2021.1.1"
export NLSPATH="/usr/local/intel-oneAPI2021/mkl/2021.1.1/lib/intel64/locale/%l_%t/%N"
export CC=icc
export CXX=icpc
export F77=ifort
export F90=ifort
export FC=ifort
MPIVER=4.0
MPISUBVER=7
rootdir=/usr/local/openmpi-$MPIVER.$MPISUBVER
export PATH=$rootdir/bin:$PATH
export LD_LIBRARY_PATH=$rootdir/lib:$rootdir/lib/openmpi:$LD_LIBRARY_PATH
export CPATH=$rootdir/include:$CPATH
export C_INCLUDE_PATH=$rootdir/include:$CPATH
export CPLUS_INCLUDE_PATH=$rootdir/include:$CPATH
export MANPATH=$rootdir/share/man:$MANPATH
AMBERVER=18
export AMBERHOME=/usr/local/amber$AMBERVER
export PATH=$AMBERHOME/bin:$PATH
export LD_LIBRARY_PATH=$AMBERHOME/lib:$LD_LIBRARY_PATH
export MKL_HOME=$MKLROOT
export CUDA_HOME=/usr
%labels
AUTHOR brusson@unistra.fr
%post
echo "Distribution update and base packages installation"
export DEBIAN_FRONTEND=noninteractive
apt-get update
apt-get -y upgrade
apt-get -y install apt-utils
apt-get -y install build-essential
apt-get -y install cpio
apt-get -y install libgtk2.0-common
apt-get -y install libpango1.0-0
apt-get -y install libasound2
apt-get -y install xserver-xorg
apt-get -y install wget
apt-get -y install nvidia-cuda-toolkit=10.1.243-3
apt-get -y install csh
apt-get -y install flex
apt-get -y install libbz2-dev
apt-get -y install libboost-all-dev
apt-get -y install zlib1g-dev
INTELVER=2021
BASEVER=${INTELVER}.1.0.2659
HPCVER=${INTELVER}.1.0.2684
rootdir=/usr/local/intel-oneAPI${INTELVER}
cd /tmp
wget https://registrationcenter-download.intel.com/akdlm/irc_nas/17431/l_BaseKit_p_${BASEVER}_offline.sh
bash l_BaseKit_p_${BASEVER}_offline.sh -s -a -s --install-dir ${rootdir} --eula accept
rm l_BaseKit_p_${BASEVER}_offline.sh
wget https://registrationcenter-download.intel.com/akdlm/irc_nas/17427/l_HPCKit_p_${HPCVER}_offline.sh
bash l_HPCKit_p_${HPCVER}_offline.sh -s -a -s --install-dir $rootdir --eula accept
rm l_HPCKit_p_${HPCVER}_offline.sh
export VT_MPI="impi4"
export INTEL_PYTHONHOME="/usr/local/intel-oneAPI2021/debugger/10.0.0/dep"
export ONEAPI_ROOT="/usr/local/intel-oneAPI2021"
export DAALROOT="/usr/local/intel-oneAPI2021/dal/2021.1.1"
export CPLUS_INCLUDE_PATH="/usr/local/intel-oneAPI2021/clck/2021.1.1/include:$CPLUS_INCLUDE_PATH"
export PATH="/usr/local/intel-oneAPI2021/advisor/2021.1.1/bin64:$PATH"
export PATH="/usr/local/intel-oneAPI2021/vpl/2021.1.1/bin:$PATH"
export PATH="/usr/local/intel-oneAPI2021/compiler/2021.1.1/linux/ioc/bin:$PATH"
export PATH="/usr/local/intel-oneAPI2021/compiler/2021.1.1/linux/bin:$PATH"
export PATH="/usr/local/intel-oneAPI2021/compiler/2021.1.1/linux/bin/intel64:$PATH"
export PATH="/usr/local/intel-oneAPI2021/dpcpp-ct/2021.1.1/bin:$PATH"
export PATH="/usr/local/intel-oneAPI2021/inspector/2021.1.1/bin64:$PATH"
export PATH="/usr/local/intel-oneAPI2021/vtune/2021.1.1/bin64:$PATH"
export PATH="/usr/local/intel-oneAPI2021/clck/2021.1.1/bin/intel64:$PATH"
export PATH="/usr/local/intel-oneAPI2021/dev-utilities/2021.1.1/bin:$PATH"
export PATH="/usr/local/intel-oneAPI2021/itac/2021.1.1/bin:$PATH"
export PATH="/usr/local/intel-oneAPI2021/itac/2021.1.1/bin:$PATH"
export PATH="/usr/local/intel-oneAPI2021/mkl/2021.1.1/bin/intel64:$PATH"
export PATH="/usr/local/intel-oneAPI2021/debugger/10.0.0/gdb/intel64/bin:$PATH"
export CCL_ATL_TRANSPORT_PATH="/usr/local/intel-oneAPI2021/ccl/2021.1.1/lib/cpu_gpu_dpcpp"
export CLCK_ROOT="/usr/local/intel-oneAPI2021/clck/2021.1.1"
export APM="/usr/local/intel-oneAPI2021/advisor/2021.1.1/perfmodels"
export MANPATH="/usr/local/intel-oneAPI2021/clck/2021.1.1/man:$MANPATH"
export MANPATH="/usr/local/intel-oneAPI2021/itac/2021.1.1/man:$MANPATH"
export MANPATH="/usr/local/intel-oneAPI2021/debugger/10.0.0/documentation/man:$MANPATH"
export MANPATH="/usr/local/intel-oneAPI2021/compiler/2021.1.1/documentation/en/man/common:$MANPATH"
export LIBRARY_PATH="/usr/local/intel-oneAPI2021/tbb/2021.1.1/env/../lib/intel64/gcc4.8:/usr/local/intel-oneAPI2021/mkl/2021.1.1/lib/intel64:/usr/local/intel-oneAPI2021/clck/2021.1.1/lib/intel64:/usr/local/intel-oneAPI2021/ippcp/2021.1.1/lib/intel64:/usr/local/intel-oneAPI2021/compiler/2021.1.1/linux/compiler/lib/intel64_lin:/usr/local/intel-oneAPI2021/compiler/2021.1.1/linux/lib:/usr/local/intel-oneAPI2021/ccl/2021.1.1/lib/cpu_gpu_dpcpp:/usr/local/intel-oneAPI2021/vpl/2021.1.1/lib:/usr/local/intel-oneAPI2021/ipp/2021.1.1/lib/intel64:/usr/local/intel-oneAPI2021/dnnl/2021.1.1/cpu_dpcpp_gpu_dpcpp/lib:/usr/local/intel-oneAPI2021/dal/2021.1.1/lib/intel64:$LIBRARY_PATH"
export DAL_MINOR_BINARY="0"
export IPPCRYPTOROOT="/usr/local/intel-oneAPI2021/ippcp/2021.1.1"
export CCL_CONFIGURATION="cpu_gpu_dpcpp"
export CMAKE_PREFIX_PATH="/usr/local/intel-oneAPI2021/tbb/2021.1.1/env/..:/usr/local/intel-oneAPI2021/vpl:$CMAKE_PREFIX_PATH"
export DPCT_BUNDLE_ROOT="/usr/local/intel-oneAPI2021/dpcpp-ct/2021.1.1"
export IPP_TARGET_ARCH="intel64"
export VT_ROOT="/usr/local/intel-oneAPI2021/itac/2021.1.1"
export CLASSPATH="/usr/local/intel-oneAPI2021/dal/2021.1.1/lib/onedal.jar"
export VPL_BIN="/usr/local/intel-oneAPI2021/vpl/2021.1.1/bin"
export ADVISOR_2021_DIR="/usr/local/intel-oneAPI2021/advisor/2021.1.1"
export IPPCP_TARGET_ARCH="intel64"
export DNNLROOT="/usr/local/intel-oneAPI2021/dnnl/2021.1.1/cpu_dpcpp_gpu_dpcpp"
export IPPROOT="/usr/local/intel-oneAPI2021/ipp/2021.1.1"
export VPL_INCLUDE="/usr/local/intel-oneAPI2021/vpl/2021.1.1/include"
export DALROOT="/usr/local/intel-oneAPI2021/dal/2021.1.1"
export VPL_LIB="/usr/local/intel-oneAPI2021/vpl/2021.1.1/lib"
export CCL_ROOT="/usr/local/intel-oneAPI2021/ccl/2021.1.1"
export INTEL_LICENSE_FILE="/usr/local/intel-oneAPI2021/clck/2021.1.1/licensing"
export VT_LIB_DIR="/usr/local/intel-oneAPI2021/itac/2021.1.1/lib"
export VT_ADD_LIBS="-ldwarf -lelf -lvtunwind -lm -lpthread"
export CPATH="/usr/local/intel-oneAPI2021/tbb/2021.1.1/env/../include:/usr/local/intel-oneAPI2021/mkl/2021.1.1/include:/usr/local/intel-oneAPI2021/dpl/2021.1.1/linux/include:/usr/local/intel-oneAPI2021/dev-utilities/2021.1.1/include:/usr/local/intel-oneAPI2021/ippcp/2021.1.1/include:/usr/local/intel-oneAPI2021/dpcpp-ct/2021.1.1/include:/usr/local/intel-oneAPI2021/compiler/2021.1.1/linux/include:/usr/local/intel-oneAPI2021/ccl/2021.1.1/include/cpu_gpu_dpcpp:/usr/local/intel-oneAPI2021/vpl/2021.1.1/include:/usr/local/intel-oneAPI2021/ipp/2021.1.1/include:/usr/local/intel-oneAPI2021/dnnl/2021.1.1/cpu_dpcpp_gpu_dpcpp/lib:/usr/local/intel-oneAPI2021/dal/2021.1.1/include:$CPATH"
export LD_LIBRARY_PATH="/usr/local/intel-oneAPI2021/debugger/10.0.0/dep/lib:/usr/local/intel-oneAPI2021/debugger/10.0.0/libipt/intel64/lib:/usr/local/intel-oneAPI2021/debugger/10.0.0/gdb/intel64/lib:/usr/local/intel-oneAPI2021/tbb/2021.1.1/env/../lib/intel64/gcc4.8:/usr/local/intel-oneAPI2021/mkl/2021.1.1/lib/intel64:/usr/local/intel-oneAPI2021/itac/2021.1.1/slib:/usr/local/intel-oneAPI2021/ippcp/2021.1.1/lib/intel64:/usr/local/intel-oneAPI2021/compiler/2021.1.1/linux/lib:/usr/local/intel-oneAPI2021/compiler/2021.1.1/linux/lib/x64:/usr/local/intel-oneAPI2021/compiler/2021.1.1/linux/lib/emu:/usr/local/intel-oneAPI2021/compiler/2021.1.1/linux/compiler/lib/intel64_lin:/usr/local/intel-oneAPI2021/compiler/2021.1.1/linux/compiler/lib:/usr/local/intel-oneAPI2021/ccl/2021.1.1/lib/cpu_gpu_dpcpp:/usr/local/intel-oneAPI2021/vpl/2021.1.1/lib:/usr/local/intel-oneAPI2021/ipp/2021.1.1/lib/intel64:/usr/local/intel-oneAPI2021/dnnl/2021.1.1/cpu_dpcpp_gpu_dpcpp/lib:/usr/local/intel-oneAPI2021/dal/2021.1.1/lib/intel64:$LD_LIBRARY_PATH"
export PKG_CONFIG_PATH="/usr/local/intel-oneAPI2021/mkl/2021.1.1/tools/pkgconfig:/usr/local/intel-oneAPI2021/vtune/2021.1.1/include/pkgconfig/lib64:/usr/local/intel-oneAPI2021/inspector/2021.1.1/include/pkgconfig/lib64:/usr/local/intel-oneAPI2021/advisor/2021.1.1/include/pkgconfig/lib64:$PKG_CONFIG_PATH"
export DAL_MAJOR_BINARY="1"
export TBBROOT="/usr/local/intel-oneAPI2021/tbb/2021.1.1/env/.."
export VPL_ROOT="/usr/local/intel-oneAPI2021/vpl/2021.1.1"
export SETVARS_COMPLETED="1"
export VT_SLIB_DIR="/usr/local/intel-oneAPI2021/itac/2021.1.1/slib"
export VTUNE_PROFILER_2021_DIR="/usr/local/intel-oneAPI2021/vtune/2021.1.1"
export INFOPATH="/usr/local/intel-oneAPI2021/debugger/10.0.0/documentation/info/"
export OCL_ICD_FILENAMES="/usr/local/intel-oneAPI2021/compiler/2021.1.1/linux/lib/x64/libintelocl.so"
export MKLROOT="/usr/local/intel-oneAPI2021/mkl/2021.1.1"
export PYTHONPATH="/usr/local/intel-oneAPI2021/advisor/2021.1.1/pythonapi"
export INSPECTOR_2021_DIR="/usr/local/intel-oneAPI2021/inspector/2021.1.1"
export NLSPATH="/usr/local/intel-oneAPI2021/mkl/2021.1.1/lib/intel64/locale/%l_%t/%N"
export CC=icc
export CXX=icpc
export F77=ifort
export F90=ifort
export FC=ifort
MPIVER=4.0
MPISUBVER=7
rootdir=/usr/local/openmpi-$MPIVER.$MPISUBVER
export LD_LIBRARY_PATH=$rootdir/lib:$rootdir/lib/openmpi:$LD_LIBRARY_PATH
export CPATH=$rootdir/include:$CPATH
export C_INCLUDE_PATH=$rootdir/include:$CPATH
export CPLUS_INCLUDE_PATH=$rootdir/include:$CPATH
export MANPATH=$rootdir/share/man:$MANPATH
cd /tmp
wget -qO- https://download.open-mpi.org/release/open-mpi/v$MPIVER/openmpi-$MPIVER.$MPISUBVER.tar.gz | tar xfz -
cd openmpi-$MPIVER.$MPISUBVER
./configure CC=icc CXX=icpc F77=ifort FC=ifort CFLAGS=-m64 CXXFLAGS=-m64 FFLAGS=-m64 FCFLAGS=-m64 --prefix=$rootdir --enable-mpirun-prefix-by-default --enable-mpi-fortran=all --without-verbs --enable-mca-no-build=btl-uct
make -j28
make -j28 install
echo "hwloc_base_binding_policy = core" >> $rootdir/etc/openmpi-mca-params.conf
cd /tmp
rm -rf openmpi-$MPIVER.$MPISUBVER
AMBERVER=18
export AMBERHOME=/usr/local/amber$AMBERVER
export PATH=$AMBERHOME/bin:$PATH
export LD_LIBRARY_PATH=$AMBERHOME/lib:$LD_LIBRARY_PATH
export MKL_HOME=$MKLROOT
export CUDA_HOME=/usr
cd $(dirname $AMBERHOME)
tar xf Amber$AMBERVER.tar.bz2
tar xf AmberTools$AMBERVER.tar.bz2
rm -rf *.tar.bz2
cd $AMBERHOME/AmberTools/src
./configure_python
cd $AMBERHOME
$AMBERHOME/miniconda/bin/python ./update_amber --update
sed -i "/LIBS = / s/$/ -lpthread/" AmberTools/src/packmol_memgen/packmol_memgen/lib/memembed/Makefile # memembed can't find lpthread on it's own if compiled with Intel compilers
sed -i "s/__ICC != 1500 && __ICC != 1600 && __ICC != 1700 && __ICC != 1800 && __ICC != 1900/__ICC < 1500/g" /usr/include/crt/host_config.h # Get rid of mismatch compiler version check Intel / Cuda
./configure -noX11 intel
make install
./configure -mpi -noX11 intel
make install
./configure -cuda -noX11 intel
make install
./configure -mpi -cuda -noX11 intel
make install
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