GAMESS Installation Instructions for Linux

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September 3, 2010

GAMESS Installation Instructions for Linux

Request a copy of the GAMESS source code
Visit the GAMESS homepage and request a copy of the source code for "Intel compatable PC running Linux"

Download the source code file, gamess-current.tar.gz, using the username "source" and the password in the email message that you received

By default, the 32-bit linux compilation uses the g77 compiler, and the 64-bit compilation uses the gfortran compiler (version 4.1 or later is required). Verify that the appropriate compiler has been installed on the Linux workstation:
$ rpm -qa | grep g77 (for 32-bit)
or
$ rpm -qa | grep gfortran (for 64-bit)
By default, the 32-bit compilation searches for a BLAS library and compiles internal code if none is found. However, the 64-bit compilation assumes that a BLAS library exists (Atlas, MKL, ACML, ...) and can be found. One can change these defaults to use other compilers (pgf77, ifort, f2c), other BLAS libraries, non-standard BLAS locations, or no BLAS library by appropriately editing the comp, compddi, and lked scripts.

Uncompress the archive
$ su
# cd /usr/local
# tar xzvf /{download_dir}/gamess-current.tar.gz
# chown -R root:root gamess

Update the four scripts: comp, compall, lked, runall
# cd /usr/local/gamess
# vi {scriptname}
Change the line
chdir /u1/mike/gamess
to
chdir /usr/local/gamess
and (except in 'runall' script, where no reference exists)
set TARGET=ibm64
to
set TARGET=linux64

Update the following script: rungms
# vi rungms
Edit the following lines to read as follows
set TARGET=sockets
and
set SCR=/tmp
and in newer versions of gamess
setenv ERICFMT /usr/local/gamess/ericfmt.dat
setenv MCPPATH /usr/local/gamess/mcppath
and later in the file
if ($os == Linux) set GMSPATH=/usr/local/gamess

Edit and compile the 'Activate' program. (Important: the sed command below has exactly four spaces between the slashes, so as to replace all lines beginning with "*UNX" with 4 blanks!)
# cd /usr/local/gamess/tools
# sed "s/^*UNX/\ \ \ \ /g" actvte.code >actvte.f
# gfortran -o actvte.x actvte.f

Compile GAMESS
# cd /usr/local/gamess
# /bin/csh (if not already in csh or tcsh)
# setenv PATH .:${PATH} (necessary because /bin/comp/may also be in path)
# compall >& compall.log (takes about 15 minutes)

Compile ddikick (if a ddi subdirectory exists)
# cd /usr/local/gamess/ddi
Update the compddi script
# vi compddi
Edit the following line to read as follows
set TARGET = linux64
# compddi >& compddi.log
# cp -p ddikick.x ../

Link GAMESS
# cd /usr/local/gamess
# lked gamess 00 >& lked.log

Check all compilation and linking log files
# grep "cannot stat" compall.log
# tail -n 20 ddi/compddi.log
# more lked.log
# exit

Run test job from the command line
$ cd ~
$ mkdir scr
$ mkdir gamess
$ cp -p /usr/local/gamess/tests/exam01.inp ~/gamess
$ cd ~/gamess
$ /usr/local/gamess/rungms exam01 > exam01.log

If errors occur while testing, delete all scratch and result files to permit further tests
$ rm -f ~/scr/exam01*
$ rm -f /tmp/exam01*
$ rm -f ~/gamess/exam01.log

Configure WebMO to use GAMESS as a computational engine

Login to WebMO as user 'admin'
Click 'Interface Manager' to enable the interfaces to any computational chemistry packages that you have installed on your system
Click the 'Enable' button for GAMESS
Click 'Edit' to configure the Gamess interface
Verify that the entries are correct; if necessary, edit entries and click Submit
- Gamess Version: Mmm DD YYYY
- Gamess directory: /usr/local/gamess
- Gamess binary (name, not path): gamess.00.x
- Ddikick binary (name, not path): ddikick.x
Click 'Return to Admin', followed by 'Logout' to exit the WebMO administration page