ContainersNVIDIADeepSeek-R1NVIDIALlama-3.1-Nemotron-70B-InstructNVIDIAPyTorch
CollectionsNVIDIAOmniverse Kit (FB)NVIDIADeepStream SDKNVIDIAOmniverse Kit App Streaming
ModelsNVIDIAStyleGAN3 pretrained modelsNVIDIAPeopleNetNVIDIATrafficCamNet
ResourcesNVIDIARiva Skills Quick Start
Helm ChartsNVIDIAGPU OperatorNVIDIANVIDIA NIM Operator
Gordon Group
GAMESS
Container
Gordon Group
GAMESS

GAMESS is used for computational chemistry calculations including DFT which is used to understand the potential of a drug molecule binding with proteins for drug discovery.

LayerLabelCreated
sha256:c3c6cf55a8d29b90be045cfec67870ae210ebc0cf749eb094d1309a57e711351CONFIG
—
11/13/2017 8:51 PM UTC
sha256:51acdea4b0487e88ed264354e7901063cc16351fd7eeb560b8433d78532eedc1CONFIG
—
11/13/2017 8:49 PM UTC
sha256:d434a7abafe2b5b5847f246e42050eb70f3b6e327cf5df15cd42022bb64639dcCONFIG
—
11/13/2017 4:41 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENTRYPOINT
/bin/bash
11/13/2017 4:31 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4WORKDIR
/workspace
11/13/2017 4:31 PM UTC
sha256:8a1de3df379e681eaab3f21b2a36a52e6d9ed6972327a1eddf97e7689b80b2abRUN
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
11/13/2017 4:31 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4WORKDIR
/home
11/13/2017 3:43 PM UTC
sha256:fe4ee2377f9f0ddc2fcc40ac29267e63fff2ce4d4420eb977654210e4bd7004aCOPY
file:396b3e2a76f02ccffdeeb683ccfc9a534b18742e62f8f3821a23659682f3fb6e in /usr/local/bin/gamess-current.tar.gz
11/13/2017 3:43 PM UTC
sha256:f55693f6e449534f436ea869d738bc2c00a3220f62268ceb518c50e86ed53421COPY
file:229a708a15ec1fa641cf82adcca2092186c32d1f0c228c08bc6d4461e84fb3c0 in /usr/local/bin/gamess/rungms.interactive
11/13/2017 3:43 PM UTC
sha256:7d5ba517f2680fb2820112f02a105f86cc9911623ba47d468003386dc8d8e4f2COPY
file:db4840990b00ff5fdbb0fd0081e832ced04e50290b7d7413a1a6f50e3bb8daa3 in /usr/local/bin/lbcchm-docker
11/13/2017 3:43 PM UTC

NVIDIA uses cookies to improve your experience on our web site. We and our third-party partners also use cookies and other tools to collect and record information you provide as well as information about your interactions with our websites for performance improvement, analytics, and to assist in marketing efforts. By clicking "Accept All", you consent to our use of cookies and other tools as described in our Cookie Policy. You can manage your cookie settings by clicking on "Manage Settings." By continuing to use this site or by clicking one of the buttons below, you agree to our Terms of Service (which contains important waivers). Please see our Privacy Policy for more information on our privacy practices.