Information on how to obtain GDOC can be found here. In order to run GDOC you will need to have gcc version 3.2.3 or higher.

When you have obtained a copy of the distribution, unpack it and cd into the GDOC-1.0 directory.

gunzip GDOC-1.0.tar.gz
tar xvf GDOC-1.0.tar
cd GDOC-1.0

Follow the steps in the README file carefully to install the GDOC distribution. Once the distribution has been built, change into the examples directory. Copy the chi298.oai and chi323.oai files into the examples/input directory. Copy chi298.inp and chi323.inp into the examples/data directory. Replace the makefile in the examples directory with this Makefile, which includes the make commands for the chi298 and chi323 examples. If you wish to keep the old makefile rename it to makefile.old.

Once the files are copied, type

make chi298

at the prompt. A suggested instruction for running the chi298 data set will be provided. Copy that instruction and enter it at the prompt. You should see the GDOC output sent to the screen listing the objective function value and the branch-and-bound nodes.

After a short time (approximately 20-30 s on a fast computer) the global optimum will be displayed along with the ln scaled parameters. To convert to the actual values for the rate constants simply take the exponential of the values. Within the tolerance specified the number should match the value found with the SLSQP solver.

The chi323 example is run the same way. Type

make chi323

at the prompt and follow the instructions. However, the time required to obtain the global optimum with SLSQP and no domain reduction could be several hours. The authors recommend downloading the free IPOPT solver and using the domain reduction option set to true to speed things up. This will require re-compiling the solver and linking the IPOPT library to GDOC. The output from GDOC in verbose mode is shown in the log files below:

Output for the fit to experiment at T = 298 K. The results are at the bottom of the file:

Output file: chi298.log

Output for the fit to experiment at T = 323 K. A file containing just the results for 323 K is listed, as well as a gzipped file containing the full output file:

Results file:chi323r.log
Output file:chi323.log.gz

For values for the global optima and results using other capabilities of GDOC see Reference 2.