MacroModel Reference Manual - ISP

MacroModel Reference ManualAppendix AAppendix A: MacroModel Test SuitesThe MacroModel test subdirectories are located in the $SCHRODINGER/macromodelvversion/testsubdirectory. The suite of tests in any directory can be run at your site byediting and executing the file called do in that directory.You can run the standard test suite, which is in the directory bmin.test, using the -TEST argumentto the bmin script in the $SCHRODINGER directory:$SCHRODINGER/bmin -TESTThe output from this command is written to the current working directory. This is our standardtest suite for program correctness. It tests correctness of energetic procedures (such as minimization)as well as of simple energy evaluations. However, it is not exhaustive: things can gowrong which are not revealed by the results of this suite. It is normal for small numerical variationsto occur between versions of MacroModel compiled on different hosts, and even on thesame host at different compilation levels. Larger variations can and do build up when long orrandom trajectories are followed, as in molecular-dynamics and conformational-search procedures.Thus, interpreting the results of these tests requires a certain amount of experience.A program called compare is included in this directory. This runs the diff (or, on SGI, thegdiff) program on two sets of test-suite results, after filtering out certain irrelevant lines. Thecommand syntax is:compare suite1 suite2where suite1 and suite2 are files containing results of the test suite to be compared.MacroModel 9.7 Reference Manual 177