PARAMS

The PARAMS file contains a list of parameter settings used by NRLMOL . The PARAMS file is read while compiling NRLMOL so to update the settings you use you have to recompile NRLMOL . The parameters in the PARAMS file represent upper bounds for variables in NRLMOL . If one of these upper bounds is reached, NRLMOL will halt and will print out a statement saying that the relevant parameter must be at least some number. When this happens, all you have to do is edit the PARAMS file so that the relevant parameter is at least the value specified by NRLMOL , then recompile and try again. More recent versions of NRLMOL output the parameters to a file call PARSAV as well as printing the parameters at the start of execution.