GAMESS Installation Instructions for Linux

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July 3, 2009

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
Also follow the A workaround is described here link for the g77 IO library bug and download the endfile.c file

Verify that the gnu f77 (g77) compiler has been installed on the Linux workstation:
% rpm -qa | grep gcc-g77

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=ibm
to
set TARGET=linux-pc

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
and later in the file
if ($os == Linux) set GMSPATH=/usr/local/gamess

Edit and compile the 'Activate' program
# cd /usr/local/gamess/tools
# cp actvte.code actvte.f
# vi actvte.f

For typical Unix systems, simply replace all cards beginning with '*UNX' in the first 4 columns with 4 blanks. See comments in the file for help and more details.

# g77 -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 a while)

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 = linux-pc
# echo y | compddi >& compddi.log
# cp -p ddikick.x ../

Compile the g77 IO library patch
# cd /usr/local/gamess/source
# tar xzvf /{download_dir}/endfile.tar.gz
# gcc -c endfile.c
# cp endfile.o ../object

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

Test GAMESS
% 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