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APPLICATION SOFTWARE AVAILABLE AT CASPUR
| Platform: HP, Sun, IBM, Linux |
| Sector: GRAPHICS |
| Version: 5.0.5 |
| Path: Installation in progress |
| Description: Data analysis and 2D plotting. |
| Documentation: http://plasma-gate.weizmann.ac.il/Grace/ |
| Support: M. Rosati |
| Platform |
Status |
Processors |
| 4Venti (AS4100) and 5Fiumi (ES40) |
Parallel |
1 | |
| Sector: BIOLOGY, CHEMISTRY |
| Version: 6.0 and 7.0 |
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Description: Molecular dymamics application of biological macromolecules. |
| Documentation: http://amber.scripps.edu/ |
| Support: G. Chillemi |
| Patform: HP, Sun, IBM, Linux |
| Setor: COMPUTATION |
| Version: 3.6 |
| Path: Installation in progress |
| Description: Linear algebra library. |
| Documentation: http://www.netlib.org/atlas |
| Support: M. Rosati |
• AVS 5 (Advanced Visual Systems)
| Platform: Graphic HP, Sun, IBM |
| Sector: GRAPHICS |
| Version: 5.5 |
| Path: /usr/local++/bin/avs (HP and Sun) - /usr/local++/bin/avs.xgl (Sun) - /usr/local++/bin/avs.gl (IBM). |
| Description: Modular tool for advanced data representation. |
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| Support: P. Lanucara, C. Truini |
| Platform: Graphic HP, IBM |
| Sector: GRAPHICS |
| Version: 5.0 |
| Path: /usr/local++/bin/express |
| Description: Object oriented modular tool for data representation and development of graphic applications. |
| Documentation: http://www.avs.com/products/index.htm |
| Support: P. Lanucara, C. Truini |
| Platform: HP, IBM |
| Sector: MATERIALS SCIENCE |
| Version: 3.7.2 |
| Path: |
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Description: Electronical structure computation package, including geometry optimization and ab initio molecular dynamics (Car-Parrinello and Born-Oppenheimer) for physics adn chemistry of solid and molecular state. |
| Documentation: |
| Support: |
| Platform: HP, IBM |
| Sector: MATERIALS SCIENCE |
| Version: pwsafe (CVS) |
| Path: |
| Description: Car-Parrinello molecular dynamisc package with support to Vanderbilt pseudopotentials. |
| Documentation: |
| Support: |
• CSD (Cambrige Structural Database System)
| Platform: HP (levante and eolo) |
| Sector: CHEMISTRY |
| Version: V5.24 |
| Path: |
| Description: Molecular strycture database with graphic interface. |
| Documentation: http://www.ccdc.cam.ac.uk/ |
| Support: N. Sanna |
| Platform: IBM |
| Sector: DEVELOPMENT |
| Version: V1.8 |
| Path: /usr/local++/bin/ddt |
| Description: Graphical debugger. |
| Documentation: Online User's Manual andhttp://www.allinea.com/ |
| Support: |
• DXML (Digital Extended Math Library) or CXML (Compaq Extended Math Library)
• ESSL (Engineering and Scientific Subroutine Library) and PESSL (Parallel ESSL)
| Platform: IBM |
| Sector: COMPUTATION |
| Version: 3.2 (ESSL) and 2.2 (PESSL) |
| Path: /usr/lib/libessl.a and /usr/lib/libpessl.a |
| Description: Math libraries optimized for AIX systems. |
| Documentation: Online User's Manuals: ESSL and PESSL |
| Support: |
| Patform: 5Fiumi, Vulcani, IBM Power3, Linux |
| Sector: COMPUTATION |
| Version: 4.0 |
| Path: /usr/local++/lib/libfftpacks.a (single precision) /usr/local++/lib/libfftpackd.a (double precision) |
| Description: Public Domain package of Fortran applications for Fast Fourier Transform. |
| Documentation: http://www.netlib.org/fftpack |
| Support: G. Amati |
| Platform: 5Fiumi, Vulcani, IBM Power3, Linux |
| Sector: COMPUTATION |
| Version: 2.1 |
| Path: /usr/local++/lib/libsrfftw.a and libsfftw.a (single precision real and complex) /usr/local++/lib/libdrfftw.a and libdfftw.a (double precision real and complex) |
| Description: FFT library 1-2-3 dimensional. |
| Documentation: http://www.fftw.org |
| Support: G. Amati |
| Platform: HP, IBM |
| Sector: CHEMISTRY |
| Version: 3/7/03 |
| Path: |
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Description: One of the most common quantum chemistry package in the ab initio computation area. It implements in numerical algorithms the most common solution methods of the Schroedinger equation applied to molecular systems, with parallel high performance execution as well. |
| Documentation: |
| Support: |
| Platform: HP, IBM |
| Sector: COMPUTATION, STATISTICS |
| Version: 3.2 and 3.6 |
| Path: /usr/local++/bin/gauss and tgauss |
| Description: Software specialized in statistical and econometric analysis. |
| Documentation: Online User's Manuals: User Guide, Language Reference and http://www.aptech.com/ |
| Support: |
| Platform |
Status |
Processors |
| IBM |
Serial |
1 |
| 4Venti (AS800) |
Serial |
1 |
| 4Venti (AS4100) |
Parallel |
2-4 | |
| Sector: CHEMISTRY |
| Version: Rev. D.2 |
| Description: Ab initio quantum chemistry application. |
| Documentation: http://www.gaussian.com |
| Support: N. Sanna |
| Platform |
Status |
Processors |
| 4Venti (AS800) |
Serial |
1 |
| 4Venti (AS4100) and 5Fiumi (ES40) |
Parallel |
2-4 |
| Vulcani |
Parallel |
2 | |
| Sector: CHEMISTRY |
| Version: Rev. A.7 |
| Description: Ab initio quantum chemistry application. |
| Documentation: http://www.gaussian.com |
| Support: N. Sanna |
| Platform: HP |
| Sector: BIOLOGY |
| Version: 10.3 |
| Path: |
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Description: Biological and chemical primary database collection. The most important genome and proteome databases (GENEMBL, SWISS-PROT, etc.) are managed by Wisconsin University, which provides access to over 200 sequence alignment and extraction applications, with parallel high performance execution as well. |
| Documentation: |
| Support: |
| Platform: HP |
| Sector: CHEMISTRY |
| Version: 2.2 |
| Path: |
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Description: Tool for molecules graphical visualization, particularly suitable for macromolecules like proteins and nucleic acids. |
| Documentation: |
| Support: |
• Gromacs (GROningen MAchine for Chemical Simulations)
| Platform |
Status |
Processors |
| IBM |
Parallel |
2-14 |
| 4Venti (AS800) |
Serial |
1 |
| 4Venti (AS4100) and 5Fiumi (ES40) |
Parallel |
2-16 |
| CTF |
Parallel |
2 | |
| Sector: BIOLOGIY, CHEMISTRY |
| Version: 3.0.3 / 3.1.4 |
| Description: Molecular dynamics application of biological macromolecules. |
| Documentation: http://www.gromacs.org/documentation/index.php |
| Support: G. Chillemi, V. Di Martino |
| Platform |
Status |
Processors |
| 4Venti (AS800) |
Serial |
1 |
| 4Venti (AS4100) and 5Fiumi (ES40) |
Parallel |
1-4 | |
| Sector: BIOLOGY, CHIEMISTRY |
| Description: Molecular dynamics application of biological macromolecules. |
| Documentation: http://igc.ethz.ch/gromos/ |
| Support: G. Chillemi |
| Platform: IBM |
| Sector: GRIDS |
| Version: 3.1.2 |
| Path: /usr/local+/bin/icemcfd |
| Description: Multi-block structured grids generator. |
| Documentation: http://www.icemcfd.com/ |
| Support: |
• IDL (Interactive Data Language)
| Platform: IBM, HP, Linux |
| Sector: COMPUTATION, GRAPHICS |
| Version: 5.3 (HP and IBM) and 5.1 (Linux) |
| Path: /usr/local+/bin/idl5 and /usr/local/rsi (Linux) |
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Description: Programming environment for data representation and analysis. |
| Documentation: http://www.rsinc.com/idl/ |
| Support: V. Di Martino |
• IRAF (Image Reduction Analisys Facility)
| Platform: Linux |
| Sector: COMPUTATION |
| Version: V93.2.40 |
| Path: |
| Description: Astronomical physics and images elaboration. |
| Documentation: http://helios.tuc.noao.edu/ |
| Support: V. Di Martino |
| Platform: HP, Sun, IBM |
| Sector: DEVELOPMENT |
| Version: 3.9 e 4.0 |
Path: /usr/local++/bin/guide*, /usr/local++/bin/assure* e
/usr/local++/bin/perview dove * = c, c++, f77, f90, view |
| Description: Parallelization, Profiling and Debugging with OpenMP. |
| Documentation: Online user's manual and http://www.KAI.com/parallel/kappro |
| Support: F. Massaioli |
• LF95 (Lahey/Fujitsu Fortran 95)
| Platform: HP, IBM, Linux, Sun |
| Sector: SYMBOLIC COMPUTATION, GRAPHICS |
| Version: 9.5 |
| Path: /usr/local++/bin/maple, /usr/local++/bin/xmaple |
| Description: Symbolic computation and visualization tool. |
| Documentation: Online User's Manual and http://www.maplesoft.com/ |
| Support: P. Lanucara, C. Truini |
| Platform: HP, Sun, IBM, Linux |
| Sector: COMPUTATION, GRAPHICS |
| Version: |
6.5 Release 13
7 on Linux x86 | |
| Path: /usr/local++/bin/matlab |
| Description: Numerical computation and data representation package. |
| Documentation: FAQ and Online User's Manual |
| Support: P. Lanucara |
| Platform: IBM |
| Sector: GRIDS |
| Version: 2.0 |
| Path: /usr/local+/bin/kmetis - /usr/local+/bin/pmetis - /usr/local+/bin/ometis |
| Description: Unstructured graph partitioning and sparse matrix ordering tool. |
| Documentation: http://www-users.cs.umn.edu/~karypis/metis/ |
| Support: P. Lanucara |
| Platform |
Status |
Processors |
| 4Venti and 5Fiumi |
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1 | |
| Sector: CHEMISTRY |
| Description: Molecular mechanics application of organic chemical systems. |
| Documentation: |
| Support: N. Sanna |
| Platform: Linux |
| Sector: COMPUTATION |
| Version: 3.0 |
| Path: /usr/local/MM5 |
| Description: Atmospherical physics, local weather forecasts (Parallel version). |
| Documentation: http://www.mmm.ucar.edu/mm5/overview.html |
| Support: V. Di Martino |
| Platform: HP, IBM |
| Sector: CHEMISTRY |
| Version: 4.0Beta |
| Path: |
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Description: Graphical visualization tool for molecules, particularly suitable for electionical properties generated by ab initio chemistry applications like Gaussian or Gamess-Us. |
| Documentation: |
| Support: |
• MPICH (Message Passing Interface)
• MuPAD (Multi Processing Algebra Data Tool)
| Platform: |
| Sector: SYMBOLIC COMPUTATION |
| Version: Da installare |
| Path: |
| Description: |
| Documentation: http://www.mupad.de/ |
| Support: |
• NAG (Numerical Algorithms Group) Fortran Library
| Platform: IBM, HP |
| Sector: COMPUTATION |
| Version: Mark 17 |
| Path: /usr/local+/lib/libnag.a |
| Description: Fortran77 routines collection for the solution of numerical and statistical problems. |
| Documentation: http://www.nag.co.uk/numeric/Fortran_Libraries.asp |
| Support: M. Rosati, C. Truini |
• NAG Fortran SMP Library
| Platform: 4Venti, 5Fiumi, Vulcani, IBM SP3 |
| Sector: COMPUTATION |
| Version: 2.0 |
| Path: /usr/local++/lib/libnagsmp.a |
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Description: Fortran77 routines collection for the solution of numerical and statistical problems on SMP architecture. |
| Documentation: Online User's Manual and http://www.nag.co.uk/numeric/Fortran_Libraries.asp |
| Support: M. Rosati, C. Truini |
• PETSc (Portable, Extensible Toolkit for Scientific Computation)
| Platform: HP, IBM, Sun |
| Sector: COMPUTATION |
| Version: 2.0.29, 2.1.0, 2.1.1 and 2.1.3 |
Path : /afs/caspur.it/local/sw/PETSC/petsc-2.0.29/lib/
/afs/caspur.it/local/sw/PETSC/petsc-2.1.0/lib/
/afs/caspur.it/local/sw/PETSC/petsc-2.1.1/lib/
/afs/caspur.it/local/sw/PETSC/petsc-2.1.3/lib/ |
| Description: Parallel libraries for PDE solution (MPI version). |
| Documentation: Online User's Manual e http://www-fp.mcs.anl.gov/petsc/ |
| Support: C. Truini |
• PGHPF (The Portland Group: High Performance Fortran)
• PGI WorkStation (The Portland Group: IA-32 Compilers and Tools)
| Platform: Linux |
| Sector: DEVELOPMENT |
| Version: 5.0 |
| Path: /usr/local++/bin/pgcc, pgCC, pgf77, pgf90, pghpf, pgdbg, xpgdbg, pgprof |
| Description: Portland Group Fortran, C e C++ compilers, debugger and profiling. |
| Documentation: Online User's Manual and http://www.pgroup.com/ |
| Support: |
• SAS (Statistical Advanced Software)
| Platform: IBM |
| Sector: STATISTICS |
| Version: 8 |
| Path: /usr/local+/bin/sas |
| Description: Statistical analysis, object oriented applications visualization and development. |
| Documentation: Online User's Manual e http://www.sas.com |
| Support: M. Scarṇ |
• SNNS (Stuttgart Neural Network Simulator)
| Platform: IBM |
| Sector: STATISTICS |
| Version: 4.2 |
| Path: Installation in progress |
| Description: Neural networks models and runtime code development (C). |
| Documentation: ftp://ftp.informatik.uni-tuebingen.de |
| Support: M. Scarṇ |
• SunPerf (Sun Performance Library)
| Platform: HP, Sun, IBM, Linux |
| Sector: GRAPHICS |
| Version: 10 (8.0 on HP) |
| Path: /usr/local++/bin/tecplot and preplot |
| Description: Data visualization. |
| Documentation: Online User's Manual and http://www.tecplot.com |
| Support: G. Amati |
| Platform: HP, Sun, IBM, Linux |
| Sector: DEVELOPMENT |
| Version: HP & Sun: 6.3 - IBM & Linux: 7.1 |
| Path: /usr/local++/bin/totalview |
| Descrption: Graphical debugger. |
| Documentation: Online User's Manual and http://www.etnus.com |
| Support: |
| Platform: HP |
| Sector: GRAPHICS |
| Version: 4.2 |
| Path: /usr/local+/bin/vis5d |
| Description: System for interactive visualization of large 5-D gridded data sets. |
| Documentation: http://www.ssec.wisc.edu/~billh/vis5d.html |
| Support: |
• WPS (Wisconsin Package Software) aka GCG
| Platform: HP (levante and eolo) |
| Sector: BIOLOGY |
| Version: V10.2 |
| Path: |
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Description: Graphical interface for molecular biology databases: GenBank, EMBL (Abridged), PIR-Protein, SWISS-PROT, SP-TREMBL, PROSITE, REBASE. |
| Documentation: http://www.gcg.com/products/software.html |
| Support: N. Sanna | |
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