Compiling and Running TOUGHREACT v3.32 using Ubuntu/Linux

Hey everyone,

I've been able to get the newest version of TOUGHREACT working with my workstation, which has Linux/Ubuntu (v 17.04) as its OS.  Setting things up didn't go without hitches, though, so I thought I'd point out a few things, in case anyone else is trying to do the same.  There was also one issue I've yet to resolve, and I'd love to hear feedback about it, if possible.  It's written at the bottom of the post.

I compiled all executables using gfortran with up to 1e6 elements and 3e6 connections.  In order to do so, I used the following compiler/linker options:

"FFLAGS = -O2 -mcmodel=large -fstack-arrays -fdefault-integer-8 -fdefault-real-8 -fdefault-double-8 -malign-double -fopenmp"

You may notice there's no mention of declaring the stack size here.  For Ubuntu, you declare this separately in the terminal using the command: "ulimit -s unlimited" or "ulimit -s <hard_stack_limit>", where <hard_stack_limit> is the size (in MB) you wish to dedicate to your stack.  Ultimately, you're limited on how large of a problem you can simulate by the amount of memory you have.

I also had some issues running the executables that were provided in the installation, which were created using the ifort (Intel Fotran) compiler.  When I attempted to run it at first, it shot back an error stating that it couldn't find the library file "libifport.so.5".  After digging into the documentation provided with TOUGHREACT, I came across the following link, listed at the bottom of the file "TOUGHREACT_V332_InstallationUsage.pdf":

https://software.intel.com/en-us/articles/intelr-composer-redistributable-libraries-by-version

From this link, you choose the version of ifort whose libraries you'd like to download.  I ended up choosing "Parallel Studio XE 2017 (All Editions)" in the Linux column and choosing Update 4 under the column titled "Intel Fotran Compiler for Linux."

This link provides a .tgz file, which can be unpacked and installed using the directions provided by Intel.  From there, I only needed to perform one more step before I could use some of the provided executables.  This was to tell Ubuntu where to find the library files when running the executable.  To do this, you need to find where the appropriate library files are located (call it <ifort_library_filepath>).  Once you do, run the following command in the terminal:

"export LD_LIBRARY_PATH=<ifort_library_filepath>".

Once this was done, I was able to run through all of the example problems using the executables with the suffix "_linux", which where created for smaller problems.  I wasn't able to run all of the example problems with the executables with suffix "_linux_1m", which were created for problems up to 999999 elements and 3e6 connections.  In particular, when I ran problem P3, the file runlog.out issued a bunch of warnings that looked like this:

"Warning: chemistry did not converge at node Fza18 (routine NEWTONEQ), Non-convergence type:   relative  Node temperature (C):     27.827  Liq.sat.: 1.9614E-01
  Species: cl-        Relative error =  1.130+172  Tolerance=  1.000E-06  Program execution was not aborted.  Check results!"

So it appears there are some numerical errors for this case.  Any help on figuring out the root of this problem would be much appreciated.

Thanks!