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Third-party software plan Zhengji Zhao NERSC User Services ZZhao@lbl NERSC User Group Meeting

Third-party software plan Zhengji Zhao NERSC User Services ZZhao@lbl.gov NERSC User Group Meeting September 19, 2007. Third-party software. Other than vendor-supplied applications, programming environment, libraries and tools Compilers and Languages Parallel Programming Libraries

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Third-party software plan Zhengji Zhao NERSC User Services ZZhao@lbl NERSC User Group Meeting

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  1. Third-party software plan Zhengji Zhao NERSC User Services ZZhao@lbl.gov NERSC User Group Meeting September 19, 2007

  2. Third-party software • Other than vendor-supplied applications, programming environment, libraries and tools • Compilers and Languages • Parallel Programming Libraries • Tools and Utilities • IO Libraries • Math Libraries • Application Software • Visualization Software • Access to the third-party software is controlled via modules. NERSC User Group Meeting, September 19, 2007

  3. Currently Available modules vendor-supplied vs third party applications nid04107 z/zz217> module avail ------------------------------- /opt/modulefiles --------------------------------- pgi, gcc, acml, mpich2 MPI, papi, Craypat, apprentice, torque/moab, … --------------- /usr/common/usg/Modules/modulefiles ----------------- ddt/2.1.3 idl/6.4(default) parmetis/3.1 dfftpack/4.0(default) namd/2.6(default) subversion/1.3.1(default) ga/4.0.7(default) nco/3.1.6(default) szip/2.0(default) hdf/4.2r1(default) netcdf/3.6.1(default) hdf5/1.6.5(default) netcdf/3.6.2 vasp/4.6.28.pkent(default) hdf5_par/1.6.5(default) null zlib/1.2.1(default) ------------------ /usr/common/acts/Modules/modulefiles ------------- aztec/2.1(default) petsc/2.3.3_O_complex superlu/3.0(default) petsc/2.3.3 petsc/2.3.3_g superlu_dist/2.0(default) petsc/2.3.3_O petsc/2.3.3_g_c++ tau/2.16.5(default) petsc/2.3.3_O_c++ petsc/2.3.3_g_complex NERSC User Group Meeting, September 19, 2007

  4. Which software to install? • Importance • Budget • Installation efforts • CNL supported or not • Users’ requests NERSC User Group Meeting, September 19, 2007

  5. Compilers and Languages • Vendor provided: • PGI Fortran77, PGI Fortran90, 95, PGI C, C++ • GCC Fortran77, GCC C, C++, java (login nodes) • NAST • Will install: • UPC (~late 2007) • Possibly install: • PathScale NERSC User Group Meeting, September 19, 2007

  6. IO Libraries • Installed: • netCDF • HDF • HDF5 • HDF5 Parallel • NCO • Will not install: • NCARU NERSC User Group Meeting, September 19, 2007

  7. Parallel Programming Libraries • Vendor provided: • MPICH2 MPI • Portals • SHMEM • Installed: • Global Arrays NERSC User Group Meeting, September 19, 2007

  8. Tools and Utilities • Vendor supplied : • PAPI, CrayPat, Cray Apprentice, Shells, Modules, Perl, Tcl/Tk, Python, GNU tools, GDB, CVS, RCS, Emacs, Vim, Gzip, • Installed: • DDT • SubVersion • TAU • Will install: • IPM end of 2007 • nersc_utils end of 2007 • Xemacs end of 2007? • Will not install: • Totalview, Vast77to90, Crayconv, Sptools, Zerofault, Assure, Vampir NERSC User Group Meeting, September 19, 2007

  9. Math Libraries • Vendor supplied: • ACML (LAPACK ), Libsci, FFTW • Vendor will install: • BLACS, SCALAPACK, SuperLU, PETSc. • Installed: • BLACS • SCALAPACK • SuperLU • PETSc • Will install: • more ACTS (Osni’s talk) NERSC User Group Meeting, September 19, 2007

  10. Math Libraries (cont) • Possibly install: • PARPACK • Will not install: • NAG serial, NAG parallel, NAG SMP • CERNLIB • IMSL • SPRNG • WSMP NERSC User Group Meeting, September 19, 2007

  11. Application Software • Installed: • NAMD (2.6) • VASP (4.6.28.pkent) • Will install: • GAMESS when Cray version is available • NWChem when supported • CCSM when supported • CAM when supported • AMBER/PMEMD in ~1 month • MOLPRO in ~1 month • Q-Chem when supported • Will not install: • GAUSSIAN • WIEN2k NERSC User Group Meeting, September 19, 2007

  12. Visualization Software • Installed: • IDL (6.4) • Will install: • NCAR (4.4.2) soon • Possibly install: • AVS/Express • Simple visualization tools, eg., Gnuplot • Franklin is not really suitable for interactive graphics; suggest to use DaVinci for data analysis and visualization (analytics). NERSC User Group Meeting, September 19, 2007

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