Installation

Installation of CHARMM

CHARMM runs on a variety of UNIX-like systems, although many installations currently are being done on Linux. With a little bit of work, the program can be installed on Windows machines via the CYGWIN emulation layer.

There are many options for installing CHARMM, many of which the beginning user need not touch. It is highly recommended that the user read install.doc and/or the installation board on the CHARMM forums before trying to install CHARMM.

CHARMM must be installed through a command line. The general format is:
./install.com <host_machie_type> [ <CHARMM_size> <install switches> ]

The following is a list for the different types of installation based on your preferences and computer.

Host machine Type CHARMM_Size Install switches
alpha
alphamp
cm5
convex
cray
cspp
dec
gnu
gws
hal
hpux
ibmrs
ibmsp
intel
sgi
stardent
sun
t3d
terra
reduced - For systems with no virtual memory
small - 6,000 atoms
medium (recommended) - 25,000 atoms
large - 60,000 atoms
xlarge - 240,000 atoms
xxlarge - 360,000 atoms
huge - 1,000,000 atoms
1 Halts after creating installation directory
2 halts after making installation ultities
FULL The full version (set as default)
LITE A lightened version with less features
F77 Uses Absoft/Linux
G77 Uses g77/Linux
GFORTRAN Uses gfortran/Linux
P Links to PVM
M Links to MPI
S Uses TCP/IP SOCKET library for parallelization
64 Used on SGI platforms to compile in 64 bit mode.
Q Replaces QUANTUM with GAMESS
C Replaces QUANTUM with CADPAC
X If you want to include X-lib graphics
G If you want to include the GL-lib graphics

Note: Compiling with the gcc 4.0 as your C compiler may result in installation problems. It is recommended that gcc 4.1 or later is used. Currently gcc 4.2 is recommended due to issues with trajectory file compatibility under gcc 4.1 (although this problem can be worked around (consult the Installation board mentioned above for details). CHARMM is being updated to Fortran 95, so gcc3, which only has a Fortran 77 compiler (g77) will not compile recent versions.