Compiling and setting up GAMESS

Small guide on how to setup the QM software GAMESS on a normal Ubuntu computer and work in parallel with multiple nodes (via sockets). Loosely this is based on this guide on how to compile GAMESS.

I'm going to pretend that you are working on Ubuntu 12.04 LTS, but I'm sure you can relate it to whatever distribution you are working on.

Download and compile

1. Download the newest GAMESS.

2. Run config

./config

and answer the questions. Answer them truthfully.

3. Compile DDI

DDI is used to run the GAMESS executable, compile it by

make ddi

4. Compile GAMESS

After compiling DDI and setting up the config, we can just write

make

and everything will happen automatically. You can add the flag "-j4" if you have 4 CPU's and want the compiling to go a little faster. It takes a few minutes.

Note: Compiling without Math library

Note on compiling without a math library, like MKL. In some versions of GAMESS the linking will fail with error message like "including missing subroutines for vector operations failed". This is what the math libraries are used for. For Ubuntu you can install  BLAS and LAPACK easily with

sudo apt-get install libblas3gf libblas-doc libblas-dev
sudo apt-get install liblapack3gf liblapack-doc liblapack-dev

Now we just need to change the ./liked script and add some compiler flags. If you are compiling with gfortran then you need to find and update the following two lines in ./lked under the gfortran section.

- set BLAS='blas.o'
- set MATHLIBS=' '
+ set BLAS=''
+ set MATHLIBS='-lblas -llapack '

and similar if you are using ifort to compile edit the section in lked and set the correct compiler flags.

and then it should liked alright.

Update rungms

To run GAMESS there is a included a run script in the root folder, which needs to be updated located in the beginning, for the scratch folder and GAMESS path. so, edit (using VIM, if you are awesome, EMACS, if you are not).

vi rungms

and set following paths to the correct (and obviously not my username);

set SCR=/home/charnley/scr
set USERSCR=/home/charnley/scr
set GMSPATH=/home/charnley/opt/gamess

Note: GAMESS doesn't work?!

Pro tip by +Anders Steen Christensen
If this is the first time you are trying to get GAMESS working on your Linux machine, you will need to set kernel.shmmax to 1610612736. This is done by either;

/sbin/sysctl -w kernel.shmmax=1610612736

or if you don't want to do the command (or don't have root access) every time you boot up, open the file called:

/etc/sysctl.conf

and add the following line:

kernel.shmmax=1610612736

Running the GAMESS testcase (exam)

Included in GAMESS is a list of input files to be tested to see if the software is working as it should. This is also useful to run if you do changes to the source code. Go to the root of the GAMESS folder and write.

./runall
./tests/standard/checktst

This will then output all the exams. If all is passed, then GAMESS should be working alright.

Setting up cluster calculation

If you want to have GAMESS working with a cluster system then there are a few things to change. This is to get the parallelization‎ with sockets to work.

1. Update rungms

You'll need to edit the part of rungms that checks the hostname of the current node. As present the rungms check if you are running calculations on any of the Iowa nodes (where GAMESS is developed), and you are probably not.

Find the following if-statement and switch;

if ($NCPUS > 1) then
    switch (`hostname`)

and locate the default switch case, and outcomment the "exit", just because the rungms doesn't regonize your hostname. If you are using a cluster system, you are probably using some kind of queuing system, like PBS og LoadLeveler. Here is what you need to change on the specific system;

1.1 PBS specific

PBS should be working out-of-the box. As long as you have fixed the above hostname exit. If you don't need the user-scratch file, you can set \$USERSCR to "/scratch/\$PBS_JOBID" as \$SCR, under

if ($SCHED == PBS) then

1.2 LoadLeveler specific

As default, rungms does not contain loadleveler default settings, so you will need to setup the following test.

if ($?LOADL_STEP_ID) set SCHED=LOADL

under 'batch schedular' section, and then add the case

if ($SCHED == LOADL) then
    set SCR=/scratch/$LOADL_STEP_ID
endif

If you don't use the $USERSCR output, you can set that too the local scratch folder as well.

2. Setting up input file

If you are running the calculation across multiple nodes, you'll need to tell the GAMESS executable how many nodes you are using, this is done simply by stating, fx. for 10 nodes;

 $gddi
  ngroup=10
 $end

 $system
  mwords=256
 $end

in the input file, with mwords being how much memory you want to allocate.

Remember: Remember that you need 1 space before the sections on GAMESS input files.

The end

And that's it. So simple and easy out-of-the-box. You should be running loads of QM calculations now.

Happy GAMESS'ing