There are a lot of ways to get speedups, and when buying a new computer for HPC you might want to focus on how parallelization can be utilized in your application. A lot of processors are starting to hit a
ceiling on their absolute power around 4 Ghz/seconds.
If you really expect to run compute intensive models, you may want to learn Scala if you want to run these using Netlogo. Then you can build extensions that could speed-up bottlenecks in your program. You will also want to turn off the Netlogo interface and time the speedups you get. Finally, you should make a serious estimate about how many simulations you need based upon the parameter space and the expected variance in your simulations. This will help you see the economic rationalization of your own work.
Most components are commodity hardware. Data center components are generally more powerful, but not unique. Don't just buy the most expensive best-at-everything machine and hope it is good at this, but Netlogo was not written to run on a specific high performance architecture, so this is probably just as good advice as not. Buy what you want because it will save you time and money in the long run and serve the needs you have.
FYI, if you are ordering a high performance workstation you should expect significant delays because of a global component shortage at this time. The pricing also may have gone up.