2.2.1 Compilation - Overview

2.2 Compiling (Up)         2.3.2 Initial setup (Next)

Here is a brief summary of instructions for compiling all of the simpatico programs:

• Modify unix environment variables: Add the path simpatico/bin to the users PATH environment variable, and add simpatico/scripts/python to the PYTHONPATH variable (as discussed here).
• Change directory (cd) to the simpatico/ root directory.
• Setup: From the simpatico root directory, run the setup script, by invoking

  > ./setup

• Configure optional features (optional): Use the configure script in the simpatico/ root directory to enable any desired optional compile-time features that are disabled by default (as discussed here).
• Compile mcSim and mdSim: Compile and install the single-processor mcSim and mdSim MC and MD programs, by invoking

  > make mcMd

  from the simpatico root directory. This will install executables named "mdSim" and "mcSim" in the simpatico/bin directory.
• Compile postprocessor: Compile and install the "mdPp" MD post-processing analysis program, by invoking

  > make tools

  from the simpatico root directory. This will install the mdPp executable in the simpatico/bin directory.
• Setup MPI: Set up your environment to allow compilation of MPI programs (as discussed here), if not already done.
• Compile mcSim_m and mdSim_m: Compile and install the multi-processor versions of "mcSim" and "mdSim", which allow embarassingly parallel simulations of multiple systems with one system per processor. To do this, invoke

  > make mcMd-mpi

  from the simpatico/ directory. If compilation succeeds (i.e., if MPI is configured correctly), this will install executables named "mcSim_m" and "mdSim_m" in the simpatico/bin directory.
• Compile ddSim: Compile and install the ddSim parallel domain decomposition MD program, by invoking

  > make ddMd

  from the simpatico/ directory. This will install the "ddSim" executable in the simpatico/bin directory.

Note that all commands should be issued from the simpatico/ root directory. The most potentially complicated part of compiling simpatico is the need to set up an MPI library, which is only needed by the ddSim program and the multi-processor versions of mcSim and mdSim. Users who would like to compile the single-processor mcSim and mdSim programs and begin experimenting with those can simply follow the above instructions through the instruction to invoke "make mcMd".

Each of the above steps is discussed in more detail in the following pages.

2.2 Compiling (Up)         2.3.2 Initial setup (Next)