Building NAMD

All About NAMD Source Code

  • Released Versions (choice of the wise)
    • Why bother? Precompiled binaries are available here!
    • Source code is included in the same list as the binaries.

  • Browse Online (updated nightly using doxygen)
  • Recent Revisions (updated nightly using cvs2html)
  • Bleeding-Edge (straight from CVS)
    1. Request and receive a username and password from us.
    2. Run or add the following to your login scripts (replace "username"):
      alias namdcvs 'cvs -d :pserver:username@cvs.ks.uiuc.edu:/namd/cvsroot'
      Note that the pserver path has changed as of August 2004!
    3. namdcvs login (enter your password)
    4. In a directory that doesn't already contain a file or directory named namd2:
      namdcvs checkout namd2
    5. namdcvs logout

Other Stuff You'll Need

  • C and C++ compilers (try for better performance than gcc).
  • Cygwin if you're building on Windows.
  • CVS if you want bleeding-edge Charm (see below).
  • TCL and FFTW libraries
    • TCL to enable scripting features
    • FFTW to enable particle mesh Ewald (PME)
      • FFTW must be version 2.1.3 or 2.1.5; version 3.0 has a different API
      • FFTW must be single-precision, i.e., built with "--enable-type-prefix --enable-float"
    • Ensure compatibility by using our precompiled libraries. Note that Red Hat 9 broke compatibility with earlier libraries, so use the linux-redhat7 versions if you get link errors on an ancient system.
  • VMD plugins to enable trajectory analysis are now included and built with the NAMD source code.

Building Charm and NAMD

Find the section "Compiling NAMD" in notes.txt in your source distribution for detailed instructions, including the correct version of Charm++ (and this is not CHARMM) to use. NAMD 2.5b2 includes the appropriate Charm++ source code as charm.tar, so the following warning will never be needed again.

For NAMD 2.5b1 and earlier, please note that the directory structure of the current charm development tree is incompatible with versions prior to 2002-04-04. To get buildable versions you will need to download the module charm-5.4 rather than charm as stated in the release notes.

There is lots of good platform-specific building and porting information on NamdWiki.

Where Release Binaries Are Built

(Version 2.5)
AIX-RS6000 cu.ncsa.uiuc.edu, POWER 4 IBM p690, AIX 5.1, xlC 6
IBM-SP
MacOSX-PPC cupertino.ks.uiuc.edu, Macintosh G4 (dual), Mac OS 10.2.6
HPUX ganymede.ks.uiuc.edu, HP K220, HP-UX 11.00, aCC A.03.13
HPUX-2.0
Linux-Alpha proteus.ks.uiuc.edu, Microway UP1100 Alpha 21264, Red Hat Linux 6.2, Compaq C++ V6.3-005
Linux-i686 santiago.ks.uiuc.edu, AMD Athlon 1333MHz, and lisboa.ks.uiuc.edu, Intel Pentium 4 1700MHz, both using Red Hat Linux 7.3 and Intel C++ Compiler Version 7.0
Linux-i686-Clustermatic
Linux-i686-Scyld
Origin2000 modi4.ncsa.uiuc.edu, SGI Origin 2000 R10000, IRIX 6.5, MIPSpro C++ 7.3.1.3m
Origin2000-MPI
Solaris-Sparc cancun.ks.uiuc.edu, Sun Ultra 80, Solaris 8, Sun WorkShop 6 update 1
Solaris-Sparc-MPI
T3E jaromir.psc.edu, Cray T3E 900, UNICOS MK 2.0.6.08, Cray C++ Version 3.5.0.1 (older than installed version)
Tru64-Alpha jonas.psc.edu, Tru64 5.1B, Compaq C++ V6.3-008
Tru64-Alpha-MPI
Tru64-Alpha-Elan lemieux.psc.edu, Tru64 5.1A, Compaq C++ V6.5-030
Win32-i686 malta.ks.uiuc.edu, Pentium III, Windows NT 4.0, Cygwin, Microsoft Visual Studio 98

(Versions 2.4 and 2.5b1)

AIX-RS6000 bluehorizon.npaci.edu, POWER3 IBM SP, AIX 5.1, xlC 6
Darwin-PPC monaco.ks.uiuc.edu, Macintosh G3, Mac OS 10.1
HPUX callisto.ks.uiuc.edu, HP K220, HP-UX 11.00, aCC A.03.13
HPUX-2.0 europa.ks.uiuc.edu, HP K460, HP-UX 11.00, aCC A.03.13
IBM-SP bluehorizon.npaci.edu, POWER3 IBM SP, AIX 5.1, xlC 6
Linux-Alpha proteus.ks.uiuc.edu, Microway UP1100 Alpha 21264, Red Hat Linux 6.2, Compaq C++ V6.3-005
Linux-i686 portia.ks.uiuc.edu, AMD Athlon 1333MHz, Scyld Beowulf 27CZ-8 (based on Red Hat Linux 6.2), gcc 2.95.2
Linux-i686-Scyld
Origin2000 modi4.ncsa.uiuc.edu, SGI Origin 2000 R10000, IRIX 6.5, MIPSpro C++ 7.3.1.3m
Origin2000-MPI
Solaris-Sparc cancun.ks.uiuc.edu, Sun Ultra 80, Solaris 8, Sun WorkShop 6 update 1
Solaris-Sparc-MPI
T3E jaromir.psc.edu, Cray T3E 900, UNICOS MK 2.0.5.55, Cray C++ Version 3.6.0.0
Tru64-Alpha naiad.ks.uiuc.edu, Microway Alpha 21264, Tru64 4.0, DIGITAL C++ V6.1-027
Tru64-Alpha-MPI lemieux.psc.edu, Tru64 5.1A, Compaq C++ V6.5-030
Win32-i686 malta.ks.uiuc.edu, Pentium III, Windows NT 4.0, Cygwin, Microsoft Visual Studio 98
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