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

2. NERSC User Group Meeting, September 19, 2007 1 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.

3. NERSC User Group Meeting, September 19, 2007 2 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

4. NERSC User Group Meeting, September 19, 2007 3 Which software to install? Importance Budget Installation efforts CNL supported or not Users’ requests

5. NERSC User Group Meeting, September 19, 2007 4 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

6. NERSC User Group Meeting, September 19, 2007 5 IO Libraries Installed: –netCDF –HDF –HDF5 –HDF5 Parallel –NCO Will not install: –NCARU

7. NERSC User Group Meeting, September 19, 2007 6 Parallel Programming Libraries Vendor provided: –MPICH2 MPI –Portals –SHMEM Installed: –Global Arrays

8. NERSC User Group Meeting, September 19, 2007 7 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

9. NERSC User Group Meeting, September 19, 2007 8 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)

10. NERSC User Group Meeting, September 19, 2007 9 Math Libraries (cont) Possibly install: –PARPACK Will not install: –NAG serial, NAG parallel, NAG SMP –CERNLIB –IMSL –SPRNG –WSMP

11. NERSC User Group Meeting, September 19, 2007 10 Application Software Installed: –NAMD (2.6) –VASP (4.6.28.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

12. NERSC User Group Meeting, September 19, 2007 11 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).