CHARMM at TSRI

This file provides updated information on the versions of CHARMM which are compiled for various platforms here at Scripps. Note that all versions of the executables reside in the directory /cb/charmm/charmm_bin. In addition to this archival point, versions of CHARMM exist on the PBS control nodes atlas (SGI versions) and gremlin (GNU versions) in /usr/people/charmm/bin and /gremlin/usr/charmm/bin, respectively.

Note that it is inadvisable for non-Brooks group members to employ the developmental versions, c29a1, without first contacting Professor Brooks, since many aspects of this code are under ongoing development within the Brooks group and thus changing. Also, all individuals wishing to use CHARMM should obtain an academic user license (see CHARMM Info) before doing so.

Versions of the current CHARMM releases c28b1 and c29a1 are compiled for the following platforms: SGI machines and Linux PII/PIII and AMD machines.

Current Versions

SGI platforms
GNU platforms*
Comments
c28b1_sgi64_large_full, c28b1_sgi64_medium_full
c29a1_sgi64_large_full, c29a1_sgi64_medium_full
c28b1_gnu_large_full, c28b1_gnu_medium_full
c29a1_gnu_large_full, c29a1_gnu_medium_full
Versions built for medium or large systems with full capabilities of documented options, see full for c28b1 and c29a1.
c28b1_sgi64_large_tsri, c28b1_sgi64_medium_tsri
c29a1_sgi64_large_tsri, c29a1_sgi64_medium_tsri
c28b1_gnu_large_tsri, c28b1_gnu_medium_tsri
c29a1_gnu_large_tsri, c29a1_gnu_medium_tsri
Versions built for medium or large systems with subset of capabilities of documented options, see tsri for c28b1 and c29a1.
c28b1_sgi64_large_tsri-mpi, c28b1_sgi64_medium_tsri-mpi
c29a1_sgi64_large_tsri-mpi, c29a1_sgi64_medium_tsri-mpi
c28b1_gnu_large_tsri-scali, c28b1_gnu_medium_tsri-scali
c29a1_gnu_large_tsri-scali, c29a1_gnu_medium_tsri-scali
Versions built for medium or large systems with subset of capabilities of documented options, see tsri for c28b1 and c29a1 These versions are specific for parallel calculations using mpi for the appropriate hardware (i.e., scali MPI for gnu).
c28b1_gnu_large_tsri-socket
c29a1_gnu_large_tsri-socket
 Versions built for large systems with subset of capabilities of documented options, see tsri for c28b1 and c29a1.  These versions are specific for parallel calculations using sockets (see parallel.doc).
*All gnu platform versions compiled with Portland group pgf77 compilers.
 

Older Versions in /cb/charmm/charmm_bin (no longer supported).

c25b2

  • c25b2-l.sgi
  • c25b2-l.sgi_64
  • c25b2-l.sgi_64-mpi
  • c25b2-m.sgi_64
  • c25b2-m.sgi_64-mpi
  • c25b2-s.sgi
  • c25b2-s.sgi_64
    		•

    c26b2

  • c26b2-l.gnu
  • c26b2-l.sgi_64
  • c26b2-l.sgi_64-mpi
  • c26b2-m.sgi_64
  • c26b2-m.sgi_64-mpi
  • c26b2-s.sgi_64
  • c26b2-s.sgi_64-mpi
    		•

    c27a2

  • c27a2-l.gnu
  • c27a2-l.sgi_64
  • c27a2-l.sgi_64-mpi
    		•

    c27b1

  • c27b1-l.gnu-g77
  • c27b1-l.gnu-pgf77
  • c27b1-l.sgi
  • c27b1-l.sgi_64
  • c27b1-l.sgi_64-mpi
  • c27b1-m.gnu-g77
  • c27b1-m.gnu-pgf77
  • c27b1-m.sgi
  • c27b1-m.sgi_64
  • c27b1-m.sgi_64-mpi
    		•