GAMESS-US
Installation
GAMESS is installed on the Shared Computing Cluster (SCC). It can be loaded with the following commands:
module load gcc/5.5.0module load intel/2019module load openmpi/3.1.4module load gamess/2019-09-30-r2
Each of the following was performed on a fresh install of the operating system on a VirtualBox. Any of the filesystem paths are obviously unique to each installation, and thus must be updated accordingly …
- Ubuntu 18.04 – GNU
- Get GAMESS tarball
- Extract it:
tar -xvf gamess-current.tar.gz sudo apt-get install gccsudo apt-get install gfortransudo apt-get install g++sudo apt-get install makesudo apt-get install cshsudo apt-get install libopenblas-devwget https://download.open-mpi.org/release/open-mpi/v4.1/openmpi-4.1.0.tar.gztar -xvf openmpi-4.1.0.tar.gzcd openmpi-4.1.0./configure --prefix=/usr/local/openmpi-410sudo make all install- Update bashrc:
echo "export PATH=/usr/local/openmpi-410/bin:$PATH" >> ~/.bashrcecho "export LD_LIBRARY_PATH=/usr/local/openmpi-410/lib:$LD_LIBRARY_PATH" >> ~/.bashrc
cd ../gamess./configlinux64~/gamess~/gamess00gfortran7.5openblas/usr/lib/x86_64-linux-gnumpiopenmpi/usr/local/openmpi-410nononoyes
./compall >& compall.logcd ddi./compddi >& compddi.logcd .././lked gamess 00 >& lked.log- Edit rungms
- ~Line 63: sockets -> mpi
- ~Line 64: /scr1/$USER -> ~/.gamess
- ~Line 65: ~/gamess-dev -> ~/.gamess
- ~Line 66: ~/gamess-dev -> ~/gamess
- ~Line 568: impi -> openmpi
- ~Line 595: /shared/openmpi-1.6.4/intel-13.0.1 -> /usr/local/openmpi-410
mkdir ~/.gamess- Test:
cd tests/rhf/parallel ~/rungms adsbo 00 1 2 >& adsbo.out &- Ubuntu 18.04 – Intel
- Get GAMESS tarball
- Extract it:
tar -xvf gamess-current.tar.gz - Get oneapi:
wget https://registrationcenter-download.intel.com/akdlm/irc_nas/17431/l_BaseKit_p_2021.1.0.2659_offline.sh - Get oneapi 2:
wget https://registrationcenter-download.intel.com/akdlm/irc_nas/17427/l_HPCKit_p_2021.1.0.2684_offline.sh sudo sh ./l_BaseKit_p_2021.1.0.2659_offline.shsudo sh ./l_HPCKit_p_2021.1.0.2684_offline.shsource /opt/intel/oneapi/setvars.shsudo apt-get install cshsudo apt-get install gcccd gamess- Edit config:
sed -i "s/\=\=\ \"ifort\"/" configsed -i "s/ifort\:/\"ifort\"\:/" config
- Edit compall:
sed -i "s/\=\=\ \"ifort\"/" compallsed -i "s/ifort\:/\"ifort\"\:/" compall
- Edit comp:
sed -i "s/\=\=\ \"ifort\"/" compsed -i "s/ifort\:/\"ifort\"\:/" comp
- Edit compddi:
sed -i "s/\=\=\ \"ifort\"/" ddi/compddised -i "s/ifort\:/\"ifort\"\:/" ddi/compddi- Edit ddi/compddi: ~Line 205: MPI_INCLUDE_PATH=/opt/intel/oneapi/mpi/2021.1.1/include
./configlinux64~/gamess~/gamess00ifort2021mkl/opt/intel/oneapi/mkl2021.1.1mpiimpi/opt/intel/oneapi/mpi/2021.1.1nononoyes
./compall >& compall.log- Ubuntu 20.04 – GNU
- Get GAMESS tarball
- Extract it:
tar -xvf gamess-current.tar.gz sudo apt-get install gccsudo apt-get install gfortransudo apt-get install g++sudo apt-get install makesudo apt-get install cshsudo apt-get install libopenblas-devsudo apt-get install openmpi-bin libopenmpi-devcd gamess./configlinux64~/gamess~/gamess00gfortran9.3openblas/usr/lib/x86_64-linux-gnumpiopenmpi/usr/lib/x86_64-linux-gnu/openmpinononoyes
./compall >& compall.logcd ddi./compddi >& compddi.logcd .././lked gamess 00 >& lked.log- Edit rungms
- ~Line 63: sockets -> mpi
- ~Line 64: /scr1/$USER -> ~/.gamess
- ~Line 65: ~/gamess-dev -> ~/.gamess
- ~Line 66: ~/gamess-dev -> ~/gamess
- ~Line 568: impi -> openmpi
- ~Line 595: /shared/openmpi-1.6.4/intel-13.0.1 -> /usr/lib/x86_64-linux-gnu/openmpi
mkdir ~/.gamess- Test:
cd tests/rhf/parallel ~/rungms adsbo 00 1 2 >& adsbo.out &- Ubuntu 20.04 – Intel
- CentOS 7 – GNU
- CentOS 7 – Intel
- CentOS 8 – GNU
- CentOS 8 – Intel