—

—

—

/bin/bash

/workspace

GPU_BOARD_TYPE=pascal KILL_CACHE=1510587793 LIBCCHEM=gpu export DEBIAN_FRONTEND=noninteractive &&
  echo "\n\n\n\tInstalling Prerequisite Software/Tools from Ubuntu Package-Manager\n\n\n" &&
  apt-get update &&
  apt-get upgrade -y &&
  apt-get install apt-utils -y &&
  apt-get install -y libatlas3-base libatlas-base-dev autoconf automake gfortran-4.8 gcc-4.8 g++-4.8 git m4 make patch tcsh xz-utils libz-dev wget ssh &&
  update-alternatives --install /usr/bin/gfortran gfortran /usr/bin/gfortran-4.8 100 &&
  update-alternatives --install /usr/bin/gcc gcc /usr/bin/gcc-4.8 100 &&
  update-alternatives --install /usr/bin/g++ g++ /usr/bin/g++-4.8 100 &&
  export GCC_MAJOR_VERSION=4 &&
  export GCC_MINOR_VERSION=8 &&
  export NUM_CPU_CORES=`grep -c ^processor /proc/cpuinfo` &&
  echo "\n\n\n\tInstalling Eigen v3.3.3\n\n\n" &&
  cd /home &&
  tar -xf eigen-eigen-67e894c6cd8f.tar.gz &&
  rm -rf eigen-eigen-67e894c6cd8f.tar.gz &&
  echo "\n\n\n\tInstalling Boost v1.64.0 for LibInt\n\n\n" &&
  cd /home &&
  tar -xf boost_1_64_0.tar.gz &&
  rm -rf boost_1_64_0.tar.gz &&
  cd boost_1_64_0 &&
  ./bootstrap.sh --prefix=/opt/boost --with-toolset=gcc stage &&
  ./b2 install --prefix=/opt/boost stage ; cd /home &&
  rm -rf /home/boost_1_64_0 &&
  echo "\n\n\n\tInstalling GMP v6.1.2 for LibInt\n\n\n" &&
  cd /home &&
  tar -xf gmp-6.1.2.tar.xz &&
  rm -rf gmp-6.1.2.tar.xz &&
  cd gmp-6.1.2 &&
  ./configure --prefix=/opt/gmp-6.1.2 --enable-cxx &&
  make -j $NUM_CPU_CORES &&
  make -j $NUM_CPU_CORES install &&
  cd /home &&
  rm -rf /home/gmp-6.1.2 &&
  echo "\n\n\n\tInstalling LibInt\n\n\n" &&
  cd /home &&
  git clone https://github.com/evaleev/libint.git libint &&
  cd libint &&
  git checkout 1f82c27a6b29a863f35f19f28180d3f05e91bb0a &&
  ./autogen.sh &&
  cd /home &&
  mkdir build &&
  cd build &&
  ../libint/configure --prefix=/opt/libint --enable-1body=1 --enable-eri=1 --with-max-am=4 --with-cartgauss-ordering=gamess --with-incdirs="-I/opt/boost/include/ -I/opt/gmp-6.1.2/include/" --with-libdirs="-L/opt/boost/lib/ -L/opt/gmp-6.1.2/lib/" --with-cxx-optflags=-O2 CXXFLAGS=-O3 CPPFLAGS=-I/opt/gmp-6.1.2/ &&
  make -j $NUM_CPU_CORES &&
  make -j $NUM_CPU_CORES install &&
  cd /home &&
  rm -rf /home/build &&
  rm -rf /home/libint &&
  echo "\n\n\n\tInstalling MPICH MPI v3.2\n\n\n" &&
  cd /home &&
  tar -xf mpich-3.2.tar.gz &&
  rm -rf mpich-3.2.tar.gz &&
  cd mpich-3.2 &&
  mkdir build &&
  cd build &&
  ../configure --enable-fast=all,O2 --enable-fast --enable-shared --prefix=/usr/local &&
  make -j $NUM_CPU_CORES &&
  make -j $NUM_CPU_CORES install &&
  cd /home &&
  rm -rf /home/mpich-3.2 &&
  echo "\n\n\n\tInstalling SZIP v2.1 for HDF5\n\n\n" &&
  cd /home &&
  tar -xf szip-2.1.tar.gz &&
  rm -rf szip-2.1.tar.gz &&
  cd szip-2.1 &&
  mkdir build &&
  cd build &&
  ../configure --prefix=/opt/szip &&
  make -j 2 &&
  make -j 2 install &&
  cd /home &&
  rm -rf /home/szip-2.1 &&
  echo "\n\n\n\tInstalling HDF5 v1.10.1\n\n\n" &&
  cd /home &&
  tar -xf hdf5-1.10.1.tar.gz &&
  rm -rf hdf5-1.10.1.tar.gz &&
  cd hdf5-1.10.1 &&
  mkdir build &&
  cd build &&
  ../configure --enable-shared --enable-static --enable-fortran --enable-cxx --with-szlib=/opt/szip --prefix=/usr/local &&
  make -j 2 &&
  make -j 2 install &&
  cd /home &&
  rm -rf /home/hdf5-1.10.1 &&
  echo "\n\n\n\tPreparing Run Script\n\n\n" &&
  cd /usr/local/bin &&
  chmod +x lbcchm-docker &&
  mv lbcchm-docker rungms &&
  echo "\n\n\n\tPreparing Semaphore Cleaner\n\n\n" &&
  cd /usr/local/bin &&
  chmod +x free-sema.pl &&
  echo "\n\n\n\tPreparing GAMESS for Installation\n\n\n" &&
  cd /usr/local/bin &&
  mv gamess-current.tar.gz gamess.tar.gz &&
  tar -xf gamess.tar.gz &&
  rm -rf gamess.tar.gz &&
  cd /usr/local/bin/gamess &&
  echo "\n\n\n\tImplementing sed Hacks\n\n\n" &&
  sed -i 's/MXFRG=1050/MXFRG=900/g' source/*.src &&
  sed -i 's/#sed/sed/g' libcchem/boost/Makefile &&
  sed -i 's/--with-math=mkl/--with-math=atlas/g' libcchem/build-cchem &&
  sed -i 's/GMS_MATHLIB_PATH\/include/GMS_MATHLIB_INCLUDE_PATH/g' libcchem/build-cchem &&
  sed -i 's/make -j6/make -j'"$NUM_CPU_CORES"'/g' libcchem/build-cchem &&
  sed -i 's/set MATHLIBS="-L$GMS_MATHLIB_PATH -lf77blas -latlas"/set MATHLIBS="-L$GMS_MATHLIB_PATH -lblas -llapack"/g' lked &&
  sed -i 's/\$HDF5_LIBPATH\/libhdf5.a/\$HDF5_LIBPATH\/libhdf5.so/g' lked &&
  echo "\n\n\n\tSetting Up install.info\n\n\n" &&
  cp misc/automation/install.info.template.v2 install.info &&
  sed -i 's/TEMPLATE_GMS_PATH/\/usr\/local\/bin\/gamess/g' install.info &&
  sed -i 's/TEMPLATE_GMS_BUILD_DIR/\/usr\/local\/bin\/gamess/g' install.info &&
  sed -i 's/TEMPLATE_GMS_TARGET/linux64/g' install.info &&
  sed -i 's/TEMPLATE_GMS_FORTRAN/gfortran/g' install.info &&
  sed -i 's/TEMPLATE_GMS_GFORTRAN_VERNO/'"$GCC_MAJOR_VERSION"'.'"$GCC_MINOR_VERSION"'/g' install.info &&
  sed -i 's/TEMPLATE_GMS_IFORT_VERNO//g' install.info &&
  sed -i 's/TEMPLATE_GMS_MATHLIB_OPTION/atlas/g' install.info &&
  sed -i 's/TEMPLATE_GMS_MATHLIB_PATH/\/usr\/lib\/atlas-base\/atlas/g' install.info &&
  sed -i 's/TEMPLATE_GMS_MATHLIB_INCLUDE_PATH/\/usr\/include\/atlas/g' install.info &&
  sed -i 's/TEMPLATE_GMS_MKL_VERNO//g' install.info &&
  sed -i 's/TEMPLATE_GMS_DDI_COMM/mpi/g' install.info &&
  sed -i 's/TEMPLATE_GMS_MPI_LIB/mpich/g' install.info &&
  sed -i 's/TEMPLATE_GMS_MPI_PATH/\/usr\/local/g' install.info &&
  sed -i 's/TEMPLATE_GMS_LIBCCHEM_OPTION/true/g' install.info &&
  if [ "$LIBCCHEM" = "gpu" ]; then sed -i 's/TEMPLATE_GMS_LIBCCHEM_GPU_SUPPORT/true/g' install.info &&
  sed -i 's/TEMPLATE_GMS_CUDA_BOARD/'"$GPU_BOARD_TYPE"'/g' install.info &&
  sed -i 's/TEMPLATE_GMS_CUDA_PATH/\/usr\/local\/cuda/g' install.info ; else sed -i 's/TEMPLATE_GMS_LIBCCHEM_GPU_SUPPORT/false/g' install.info &&
  sed -i 's/TEMPLATE_GMS_CUDA_BOARD//g' install.info &&
  sed -i 's/TEMPLATE_GMS_CUDA_PATH//g' install.info ; fi &&
  sed -i 's/TEMPLATE_GMS_HDF5_PATH/\/usr\/local/g' install.info &&
  sed -i 's/TEMPLATE_GMS_LIBCCHEM_LIBINT/true/g' install.info &&
  sed -i 's/TEMPLATE_GMS_LIBINT_PATH/\/opt\/libint\//g' install.info &&
  sed -i 's/TEMPLATE_GMS_EIGEN_PATH/\/home\/eigen-eigen-67e894c6cd8f/g' install.info &&
  sed -i 's/TEMPLATE_GMS_PHI/false/g' install.info &&
  sed -i 's/TEMPLATE_GMS_SHMTYPE/sysv/g' install.info &&
  sed -i 's/TEMPLATE_GMS_OPENMP/false/g' install.info &&
  sed -i 's/TEMPLATE_EFP_OPENMP/false/g' install.info &&
  sed -i 's/TEMPLATE_MAKEFP_OPENMP/false/g' install.info &&
  sed -i 's/TEMPLATE_RIMP2_OPENMP/false/g' install.info &&
  echo "\n\n\n\tCompiling actvte.x\n\n\n" &&
  sed -e "s/^\*UNX/    /" tools/actvte.code > actvte.f &&
  gfortran -o tools/actvte.x actvte.f &&
  echo "\n\n\n\tGenerating Makefile\n\n\n" &&
  export makef=`pwd`/Makefile &&
  echo "GMS_PATH = /usr/local/bin/gamess" > $makef &&
  echo "GMS_VERSION = 00" >> $makef &&
  echo "GMS_BUILD_PATH = /usr/local/bin/gamess" >> $makef &&
  echo 'include $(GMS_PATH)/Makefile.in' >> $makef &&
  echo "\n\n\n\tBuilding LIBCCHEM\n\n\n" &&
  cd /usr/local/bin/gamess/libcchem &&
  ./build-cchem &&
  echo "\n\n\n\tBuilding GAMESS\n\n\n" &&
  cd /usr/local/bin/gamess &&
  make -j $NUM_CPU_CORES ||
  : &&
  make -j $NUM_CPU_CORES ||
  : &&
  make &&
  mv gamess.00.x gamess.cchem.00.x &&
  mv /usr/local/bin/gamess/rungms.interactive /usr/local/bin/gamess/rungms &&
  sed -i 's/#OVERRIDE USERSCR/set USERSCR=\/workspace\/restart/g' /usr/local/bin/gamess/rungms ; echo "\n\n\n\tCleaning Up\n\n\n" &&
  apt-get autoremove -y autoconf ||
  echo "\n\n\nRemoving autoconf failed\n\n\n" &&
  apt-get autoremove -y automake ||
  echo "\n\n\nRemoving automake failed\n\n\n" &&
  apt-get autoremove -y git ||
  echo "\n\n\nRemoving git failed\n\n\n" &&
  apt-get autoremove -y m4 ||
  echo "\n\n\nRemoving m4 failed\n\n\n" &&
  apt-get autoremove -y make ||
  echo "\n\n\nRemoving make failed\n\n\n" &&
  apt-get autoremove -y patch ||
  echo "\n\n\nRemoving patch failed\n\n\n" &&
  apt-get autoremove -y xz-utils ||
  echo "\n\n\nRemoving xz failed\n\n\n" &&
  apt-get autoremove -y wget ||
  echo "\n\n\nRemoving wget failed\n\n\n" ; echo "\n\n\n\tDeleting Source Code\n\n\n" ; rm -rf /usr/local/bin/gamess/ddi ; rm -rf /usr/local/bin/gamess/graphics ; rm -rf /usr/local/bin/gamess/libcchem ; rm -rf /usr/local/bin/gamess/machines ; rm -rf /usr/local/bin/gamess/misc ; rm -rf /usr/local/bin/gamess/object ; rm -rf /usr/local/bin/gamess/qmnuc ; rm -rf /usr/local/bin/gamess/source ; rm -rf /usr/local/bin/gamess/tools ; rm -rf /usr/local/bin/gamess/vb2000 ; echo "\n\n\n\tContents of install.info\n\n\n" &&
  cat /usr/local/bin/gamess/install.info

/home

file:396b3e2a76f02ccffdeeb683ccfc9a534b18742e62f8f3821a23659682f3fb6e in /usr/local/bin/gamess-current.tar.gz

file:229a708a15ec1fa641cf82adcca2092186c32d1f0c228c08bc6d4461e84fb3c0 in /usr/local/bin/gamess/rungms.interactive

file:db4840990b00ff5fdbb0fd0081e832ced04e50290b7d7413a1a6f50e3bb8daa3 in /usr/local/bin/lbcchm-docker