Third-party software plan Zhengji Zhao NERSC User Services NERSC User Group Meeting September 19, 2007.

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Presentation transcript:

Third-party software plan Zhengji Zhao NERSC User Services NERSC User Group Meeting September 19, 2007

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

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

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

NERSC User Group Meeting, September 19, 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, 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, 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, Application Software Installed: –NAMD (2.6) –VASP ( pkent) Will install: –GAMESS when Cray version is available –NWChem when supported –CCSMwhen supported –CAMwhen 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, 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).