This question is a bit general, but my hope is to get general advice. My research so far was theoretical in nature so my computation requirements were limited to MATLAB. Now I am moving intolooking at building/buying myself a more seriousworkstation for scientific computing, where. I will working onbe doing molecular-dynamics dynamics simulations. I need to configure myself a workstation and I was wondering what specs might be good.
My requirements that are to be able to do scientific computingmemory intensive (molecular dynamics) withdata on a tadlarge number of parallel processingparticles and a million time steps or more) and require multiple instances of the same code running (to generate an ensemble). Essentially, I am not aiming at writing codes that scalenew to many thousands of processors,computing but would like to develop a skill to scale upmy guess is I will be using C++ and learn to more than oneutilize the best memory handling practices. What factors shouldIn terms of ensemble averaging, it appears to me I keep in mindcould either just run the code N times or maybe run N instances of the codes in configuring myself a workstationsimultaneously on N processors. Furthermore shouldAt this point I go withdon't have access to HPC resources and I am only trying to get a standard fare Dell/Lenovo type systemsimple desktop (maybe 2 or are there some other options?4 cores) but I want to learn to make this code parallel.
At this point I know thisvery little about the code itself to make a more specific assessment of my needs. However, my question is what might be the very open endedessential features I should keep in mind while buying a workstation. For example, so all suggestions/editsthings to the question are welcomekeep in mind if eventually I want to transition to HPC, things to keep in mind if some amount of parallel processing needs to be done (or just having 2 or more cores in enough) etc.