CHARMM Element doc/install.doc 1.1#File: Install, Node: Top, Up: (chmdoc/charmm.doc), Previous: (chmdoc/commands.doc), Next: (chmdoc/usage.doc) CHARMM Release and InstallationThis document contains a formal definition of the current CHARMM releasefollowed by a detailed installation procedure. We concern herefeatures and end-line-user-site installation. Issues regardingdeveloper sites are documented in *note Develop: (chmdoc/developer.doc). * Menu:* Contents:: List of Contents of the current release* Machines:: Machines supported* Install:: Installation Procedure* Documentation:: CHARMM Documentation via emacs INFO program* TOPPAR:: Standard CHARMM Topology and Parameter Files* UserForm:: CHARMM User Group support#File: Install, Node: Contents, Up: Top, Previous: Top, Next: Machines CHARMM Release PackageThe CHARMM release package for CHARMM developers and user sites includes (1) complete source and include files, (2) updated documentation files, (3) some supporting data files, (4) testcases, (5) the PREFX preprocessor and tools needed to set up CHARMM development environments and (6) standard topology and parameter files. The files are organized in the followoing subdirectories.~/ denotes the directory where you have unpacked (read from a tapedrive or issued the UNIX tar command) the CHARMM release packagedelivered to you. In ~/cnnXm, nn is the version number, X is theversion trunk designator (a for alpha or developmental, b for betarelease and c for gamma or general release) and m is the revisionnumber. For example, c24b1 is CHARMM version 24 beta release revision 1. ~/cnnXm/ The main directory of CHARMM ~/cnnXm/source/ Contains all CHARMM source files ~/cnnXm/doc/ The most recent CHARMM documentation If GNU emacs is available on your host machine, you may 'soft' link this directory to the emacs info directory to access the documentation via the emacs info-program. ~/cnnXm/support/ Supplementary programs and data files ~/cnnXm/support/MMFF/ MMFF parameter files ~/cnnXm/support/aspara/ Atom Solvation Parameter files andtestcases ~/cnnXm/support/bpot/ CHARMM support data files 18 spherical deformable boundary potential files for the TIP3P water oxygen. ~/cnnXm/support/form/ problem, bug, and development report forms ~/cnnXm/support/htmldoc/ doc to HTML conversion utilities ~/cnnXm/support/imtran/ CHARMM support data files 4 image transformation files for periodic boundary simulations ~/cnnXm/support/membrane lipid membrane construction protocol ~/cnnXm/test/ CHARMM testcases ~/cnnXm/tool/ Preprocessor, FLECS translator and other CHARMM installation utilities ~/cnnXm/topar/ Standard topology/parameter files ~/cnnXm/toppar/toppar_history/c22g2_g3_g4_c23a1__f1 Standard RTF/PARAM files distributed with CHARMM 22g2, 22g3, 22g4, 23a1 and 23f1 ~/cnnXm/toppar/toppar_history/c22g5_c23a2_f2 Standard RTF/PARAM files distributed with CHARMM 22g5, 23a2 and 23f2 ~/cnnXm/toppar/toppar_history/c23f3_f4_f5_c24a1_a2_a3 Standard RTF/PARAM files distributed with CHARMM 23f3, 23f4, 23f5, 24a1 and 24a3 ~/cnnXm/exec/ The CHARMM executable charmm will be stored here when installation is completed. ~/cnnXm/build/ Contains Makefile, module makefiles and the log file of the install make command for each machine in the subdirectory named after the machine type. ~/cnnXm/lib/ Contains library files#File: Install, Node: Machines, Up: Top, Previous: Contents, Next: Install Supported Machine PlatformsThe current release version is available on the following platforms. Alliant Apollo Convex Cray X-MP, Cray Y-MP and Cray-2 DEC Stations running Ultrix DEC Alpha Stations running OSF Hewlett-Packard Apollo 700 Series IBM-3090 running AIX IBM-RS/6000 Intel iPSC Hypercube Silicon GraphicsSunSee parallel.doc for details on parallel versions.#File: Install, Node: Install, Up: Top, Previous: Machines, Next: Documentation User Site CHARMM InstallationThe installation is carried out by the shell script ~/cnnXm/install.com.Change your working directory to ~/cnnXm and run install.com.install.com expects one or more arguments. install.com <host_machine_type> [ <CHARMM_size> <install switches> ]The default and possible arguments are <host_machine_type1> = { alpha, alphamp, cm5, convex, cray, cspp } { dec, gnu, gws, hal, hpux, ibmrs, ibmsp } { intel, sgi, stardent, sun, t3d, terra } <CHARMM_size> = { reduced, small, medium, large | medium } <install switches> = { 1, 2, FULL, LITE, F77, G77, P, M, S, 64 } { Q, C, X, G } where { | } is for { possible arguments | default }. <CHARMM_size>depends on your machine memory configuration. In general, 'medium' isrecommended. User site installation can be taylored with the install.comswitches. 1 to halt after setting up installation directory. 2 to halt after making installation utilities. FULL For FULL featured version (default). LITE For a version with reduced functional features. F77 Uses Absoft/Linux (default: f2c driven by fort77). G77 Uses g77/Linux (default: f2c driven by fort77). P links to PVM M links to MPI S Uses TCP/IP SOCKET library for parallel. 64 to compile in the 64-bit mode on SGI platforms. Q replace QUANTUM with GAMESS. C replace QUANTUM with CADPAC. X for the X-lib graphics to be included. G for the GL-lib graphics to be included.When one or more install switches are used, <CHARMM_size> must bespecified too. Note that X and G are mutually exclusive and Grequires the GL library. P and M are also mutually exclusive. Theswitch 2 can be