GPAW
  • Features and algorithms
  • Installation
    • Troubleshooting
    • Platforms and architectures
      • DTU GBar
      • CentOS
      • Fedora
      • openSUSE
      • Ubuntu 18.04+
      • Sophia cluster at HPC Risø
      • Niflheim
      • Using a pre-installed GPAW at Niflheim
      • Building GPAW in a Python venv on Niflheim
      • SUNCAT
      • akka.hpc2n.umu.se
      • armageddon.chimfar.unimo.it
      • batman.chem.jyu.fi
      • Brown University (ccv.brown.edu)
      • bwgrid
      • bwuni
      • carbon
      • davinci.ssci.liv.ac.uk
      • gardar.nhpc.hi.is
      • huygens.sara.nl (IBM Power6, Infiniband, ESSL)
      • juropa.fz-juelich.de (Intel Xeon, Infiniband, MKL)
      • jureca @ FZ-Jülich
      • justus2
      • juwels @ FZ-Jülich
      • monolith
      • murska.csc.fi (AMD Opteron, Infiniband, ACML)
      • nanolab.cnf.cornell.edu
      • nemo
      • neolith.nsc.liu.se
      • newcell.crc.nd.edu
      • r410 psmn.ens-lyon
      • ranger.tacc.utexas.edu
      • sepeli.csc.fi
      • sun.chpc.ac.za
      • supernova
      • uranus
      • vsc.univie
      • odyssey.fas.harvard.edu
      • WSL Ubuntu 20.04+
      • Homebrew
      • Anaconda on MacOS
      • ibmsc.csc.fi
      • jump.fz-juelich.de
      • seaborg.nersc.gov
      • jugene.fz-juelich.de
      • Maximizing performance on BG/P
      • Blue Gene/Q - Mira
      • FreeBSD
      • Curie (BullX cluster, Intel Nehalem, Infiniband QDR, MKL)
      • curie.ccc.cea.fr GPU
      • The lumi.csc.fi supercomputer
      • cori.nersc.gov (XC40)
      • louhi.csc.fi (Cray XT4/XT5)
      • jaguar (Cray XT5)
      • sisu.csc.fi (Cray XC30)
      • hermit.hww.de (Cray XE6)
      • xc2.rz.uni-karlsruhe.de
      • corona.csc.fi
    • Requirements
    • Installation using pip
    • Install PAW datasets
    • Run a simple test calculation
    • Getting the source code
    • Customizing installation
    • Parallel installation
    • FFTW
    • Libxc Installation
  • Documentation
  • Tutorials and exercises
  • Atomic PAW Setups
  • Release notes
  • Contact
  • Frequently Asked Questions
  • Development
  • Summer schools
  • Workshops
  • Bugs!
GPAW
index | modules | gitlab | page source

Platforms and architectures¶

Linux:

  • DTU GBar
  • CentOS
  • Fedora
  • openSUSE
  • Ubuntu 18.04+
  • Sophia cluster at HPC Risø
  • Niflheim
  • Using a pre-installed GPAW at Niflheim
  • Building GPAW in a Python venv on Niflheim
  • SUNCAT
  • akka.hpc2n.umu.se
  • armageddon.chimfar.unimo.it
  • batman.chem.jyu.fi
  • Brown University (ccv.brown.edu)
  • bwgrid
  • bwuni
  • carbon
  • davinci.ssci.liv.ac.uk
  • gardar.nhpc.hi.is
  • huygens.sara.nl (IBM Power6, Infiniband, ESSL)
  • juropa.fz-juelich.de (Intel Xeon, Infiniband, MKL)
  • jureca @ FZ-Jülich
  • justus2
  • juwels @ FZ-Jülich
  • monolith
  • murska.csc.fi (AMD Opteron, Infiniband, ACML)
  • nanolab.cnf.cornell.edu
  • nemo
  • neolith.nsc.liu.se
  • newcell.crc.nd.edu
  • r410 psmn.ens-lyon
  • ranger.tacc.utexas.edu
  • sepeli.csc.fi
  • sun.chpc.ac.za
  • supernova
  • uranus
  • vsc.univie
  • odyssey.fas.harvard.edu

WSL:

  • WSL Ubuntu 20.04+

MacOSX:

  • Homebrew
  • Anaconda on MacOS

AIX:

  • ibmsc.csc.fi
  • jump.fz-juelich.de
  • seaborg.nersc.gov

BGP:

  • jugene.fz-juelich.de
  • Maximizing performance on BG/P
    • Parallelization Strategy
    • Partition size and Mapping
    • Setting the value of buffer_size
    • Important DCMF environment variables

BGQ:

  • Blue Gene/Q - Mira

BSD:

  • FreeBSD

Bull:

  • Curie (BullX cluster, Intel Nehalem, Infiniband QDR, MKL)
  • curie.ccc.cea.fr GPU

Cray:

  • The lumi.csc.fi supercomputer
  • cori.nersc.gov (XC40)
  • louhi.csc.fi (Cray XT4/XT5)
  • jaguar (Cray XT5)
  • sisu.csc.fi (Cray XC30)
  • hermit.hww.de (Cray XE6)

HP:

  • xc2.rz.uni-karlsruhe.de

Solaris:

  • corona.csc.fi
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