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Previous Next Each of the four algorithms, particle swarm optimization (PSO), basin hopping, simulated annealing, and the genetic algorithm has a different input file (file extension .inp). These were designed to be as self explanatory as possible. Simulated annealing and basin hopping have a common input file, since they are similar algorithms. Each time the program is run, it creates an output file (file extension .out), which contains the input parameters as well as summary information on the progress of the run. The program also creates a resume file (file extension .res), which contains all information necessary for restarting a run that was stopped before it was completed. An optimization file (file extension .opt) can be created from a resume file in order to perform a local geometry optimization on the list of best structures after the run has completed. If you find this software useful, please click here to provide feedback. Previous Next |