Please note that Kirill Berezovsky has published a series of posts on GAMESS US, including how to compile it for both CPU and GPU use. See
http://biochemicalmatters.blogspot.com.au/2013/06/gamess-us-frequently-asked-questions_26.html
http://biochemicalmatters.blogspot.ru/2013/06/gamess-us-frequently-asked-questions_1687.html
http://biochemicalmatters.blogspot.ru/2013/06/gamess-us-frequently-asked-questions_1447.html
http://biochemicalmatters.blogspot.com.au/2013/06/gamess-us-frequently-asked-questions.html
Original post:
A new version of GAMESS is out now (2013 R1): https://groups.google.com/forum/?fromgroups#!topic/gamess-announce/8j1esKifzEo
GPU support will be a later post.
0. Install a math library
You can use e.g. acml or atlas. See http://verahill.blogspot.com.au/2013/05/422-set-up-acml-on-linux.html for acml (which I've only had luck with on AMD machines).
To get the debian ATLAS libs do
sudo apt-get install libatlas3-base libatlas-dev
If you want to compile your own ATLAS libs, see e.g. http://verahill.blogspot.com.au/2012/09/rocks-543-atlas-and-gromacs-on-xeon.html or http://verahill.blogspot.com.au/2012/09/compile-atlas-gromacs-nwchem-on-amd-fx.html
You can also link to openblas, as shown in this post: http://verahill.blogspot.com.au/2012/09/compiling-and-testing-gamess-us-on.html
1. Get GAMESS US
Go to http://www.msg.chem.iastate.edu/GAMESS/download/register/
Check the tick boxes next to the architectures you intend to use GAMESS on. Fill out your email address, and hit Submit. You'll receive an email with instructions almost immediately.
The email will contain a URL to an archive with the source code, and a password for downloading it.
I'll presume that you downloaded the file, gamess-current.tar.gz, to ~/Downloads.
2. Untar and prepare
I'm presuming that you don't already have any /opt/gamess or /opt/gamess/gamess directories. In my earlier write-ups (e.g. this) I put everything in /opt/gamess, which isn't a good long-term strategy since you often want to keep earlier versions of computational software alongside newer ones.
sudo apt-get install build-essential gfortran openmpi-bin libopenmpi-dev libboost-all-dev sudo mkdir /opt/gamess -p sudo chown $USER:$USER /opt/gamess cd /opt/gamess cp ~/Downloads/gamess-current.tar.gz gamess-2013r1.tar.gz tar xvf gamess-2013r1.tar.gz mv gamess gamess-2013r1 cd gamess-2013r1/
3. Configure
NOTE: Even if you may have gfortran 4.7 (e.g. Wheezy) you should give the version as 4.6 during configure (see below).
./configACML:please enter your target machine name: linux64 GAMESS directory? [/opt/gamess/gamess-2013r1] GAMESS build directory? [/opt/gamess/gamess-2013r1] Version? [00] 13 Please enter your choice of FORTRAN: gfortran Please enter only the first decimal place, such as 4.1 or 4.6: 4.6
Atlas:Enter your choice of 'mkl' or 'atlas' or 'acml' or 'none': acml enter this full pathname: /opt/acml/acml5.3.1 Math library 'acml' will be taken from /opt/acml/acml5.3.1/gfortran64_int64/lib
I've compiled ATLAS myself in the past, but the libs have not worked with all programs. Here we use the debian libs instead.
mpi:Enter your choice of 'mkl' or 'atlas' or 'acml' or 'none': atlas Please enter the Atlas subdirectory on your system: /usr/lib/atlas-base Math library 'atlas' will be taken from /usr/lib/atlas-base
communication library ('sockets' or 'mpi')? mpi Enter MPI library (impi, mvapich2, mpt, sockets): openmpi Please enter your openmpi's location: /usr/lib/openmpi
4. Build
Edit comp and change
to1663 # -fno-whole-file suppresses argument's data type checking 1664 set OPT='-O2' 1665 if (".$GMS_DEBUG_FLAGS" != .) set OPT="$GMS_DEBUG_FLAGS"
or exam44.inp will fail.1663 # -fno-whole-file suppresses argument's data type checking 1664 set OPT='-O0' 1665 if (".$GMS_DEBUG_FLAGS" != .) set OPT="$GMS_DEBUG_FLAGS"
cd ddi/ ./compddi cd ../ ./compall
If you are building with openmpi, edit lked and change
to958 case openmpi: 959 set MPILIBS="-L$GMS_MPI_PATH/lib64" 960 set MPILIBS="$MPILIBS -lmpi" 961 breaksw
Make the proper symlinks if you are using ATLAS:958 case openmpi: 959 set MPILIBS="-L$GMS_MPI_PATH/lib" 960 set MPILIBS="$MPILIBS -lmpi" 961 breaksw
sudo ln -s /usr/lib/atlas-base/libatlas.so.3 /usr/lib/atlas-base/libatlas.so sudo ln -s /usr/lib/atlas-base/libf77blas.so.3 /usr/lib/atlas-base/libf77blas.so
./lked gamess 13r1
I use my own script called gmrun:
#!/bin/csh set TARGET=mpi set SCR=$HOME/scratch set USERSCR=/scratch set GMSPATH=/opt/gamess/gamess-2013r1 set JOB=$1 set VERNO=$2 set NCPUS=$3 if ( $JOB:r.inp == $JOB ) set JOB=$JOB:r echo "Copying input file $JOB.inp to your run's scratch directory..." cp $JOB.inp $SCR/$JOB.F05 setenv TRAJECT $USERSCR/$JOB.trj setenv RESTART $USERSCR/$JOB.rst setenv INPUT $SCR/$JOB.F05 setenv PUNCH $USERSCR/$JOB.dat if ( -e $TRAJECT ) rm $TRAJECT if ( -e $PUNCH ) rm $PUNCH if ( -e $RESTART ) rm $RESTART source $GMSPATH/gms-files.csh setenv LD_LIBRARY_PATH /usr/lib/openmpi/lib:$LD_LIBRARY_PATH mpiexec -n $NCPUS $GMSPATH/gamess.$VERNO.x|tee $JOB.out cp $PUNCH .
To run, do e.g.
gmrun exam01.inp 13r1 2
