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GAMESS Installation Instructions for Linux
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- 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
- Login as a WebMO user, and run a test job using GAMESS as the computational engine
Copyright © 2009, WebMO, LLC, all rights reserved.
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