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Sankaran
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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.

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 into a more serious scientific computing, where I will working on molecular-dynamics simulations. I need to configure myself a workstation and I was wondering what specs might be good.

My requirements are to be able to do scientific computing (molecular dynamics) with a tad of parallel processing. Essentially, I am not aiming at writing codes that scale to many thousands of processors, but would like to develop a skill to scale up to more than one. What factors should I keep in mind in configuring myself a workstation. Furthermore should I go with a standard fare Dell/Lenovo type system or are there some other options?

I know this question is very open ended, so all suggestions/edits to the question are welcome.

I am looking at building/buying myself a workstation for scientific computing. I will be doing molecular dynamics simulations that are memory intensive (data on a large number of particles and a million time steps or more) and require multiple instances of the same code running (to generate an ensemble). I am new to computing but my guess is I will be using C++ and learn to utilize the best memory handling practices. In terms of ensemble averaging, it appears to me I could either just run the code N times or maybe run N instances of the codes in simultaneously on N processors. At this point I don't have access to HPC resources and I am only trying to get a simple desktop (maybe 2 or 4 cores) but I want to learn to make this code parallel.

At this point I know very little about the code itself to make a more specific assessment of my needs. However, my question is what might be the very essential features I should keep in mind while buying a workstation. For example, things to keep 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.

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Sankaran
  • 215
  • 1
  • 5

Determining Computing Requirements

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 into a more serious scientific computing, where I will working on molecular-dynamics simulations. I need to configure myself a workstation and I was wondering what specs might be good.

My requirements are to be able to do scientific computing (molecular dynamics) with a tad of parallel processing. Essentially, I am not aiming at writing codes that scale to many thousands of processors, but would like to develop a skill to scale up to more than one. What factors should I keep in mind in configuring myself a workstation. Furthermore should I go with a standard fare Dell/Lenovo type system or are there some other options?

I know this question is very open ended, so all suggestions/edits to the question are welcome.