# Tag Info

## Hot answers tagged high-performance-computing

18

My answer to "GUI for DFT calculations" is a good introduction to my stance on this issue, but I will address your more specific questions here. First for some preliminaries: Software development is expensive (whether monetarily, to hire developers, or temporally, in terms of the time and energy that goes into it). Almost all of computational ...

12

Gaussian has Gaussview, QChem has IQMol, Schrodinger has Maestro, Quantum ATK and BIOVIA Material Studio each have their own GUI. Notice, that both the program and GUI in these cases are paid products (except IQMol). There are also paid GUIs that work for several different programs, such as the Amsterdam Modeling Suite and Chemcraft. This hints at part of ...

11

If you have the ability to setup a way through which you can access university resources remotely such as RDP, Teamviewer or Anydesk, that would probably be the best option. You can buy whatever the laptop based on the cost effectiveness, easy of carrying or battery endurance and use it to connect to the university resources remotely. In my opinion, the ...

9

"What kind of systems do we need to coarse-grain to observe interesting phenomena?" Systems that would otherwise be too large and/or complicated to simulate in a reasonable amount of time and/or with a reasonable amount of computational resources. Basically if you want to see $t$ seconds of dynamics for $N$ atoms, and your computational-resources/...

9

As two people asked me to convert a comment to an answer, voilà: The notion of an "easy to use, spits out the result GUI" is an "industry approach" where obtaining a result matters more than the minutiae of how said result is obtained. For this group there exists at least one commercial quantum chemistry product from the Netherlands. I ...

8

The commandline scales, a GUI doesn't There have been some excellent answers so far, but I'd like to add a general one. I'm a computational biology researcher, so different field, but we spend considerable effort teaching Phd and Msc students how to use commandline tools. Why? Because they let you do bigger computation. A GUI is great, until you've ...

8

I come from an entirely different academic field and my answer is based on what I've seen across a variety of disciplines and my experience with software development. You can essentially break down any scientific GUI program into two parts: the part with the core functionality that can work perfectly fine as a console application, and the part that is the UI....

8

There are quite a few graphical programs for quantum chemistry programs. The problem is that, as a rule, you need several of them at once. Each small subtask has its own program. There are programs that allow you to visualize structure, 3D data, etc. All kinds of charts are built in specialized programs. Users of not the most common programs have problems. ...

7

As mentioned by other answers, there are multiple programs already. Certainly what you describe, is why I created Avogadro in the first place. A program that makes it easy to build molecules, materials .. systems, allows you to run multiple programs (which we do for research), read the output, and perform analysis, etc. Avogadro has perhaps been too ...

7

I totally agree that having a decent personal machine is of utmost importance for a matter modeling researcher, but this doesn't mean you have to buy a very expensive and/or powerful laptop, especially for (most of) the reasons you provided after this part of your question: "Though most matter modelling researchers, run the bulk of their calculations ...

7

The answer given by @NikeDattani is very complete. My two cents... As the systems get bigger and bigger and the computational resources, even with the GPU development, doesn't grow in the same speed, we need to use some approximations if we want to get some knowledge of the system behavior. It is very common to think that molecular dynamics is only used in ...

6

From your lines I assume you start studying chemistry/physics/materials science, and you want to select a computer for performing such computations as well as writing lab reports. Please correct me if this assumption is wrong. Get in touch with your school because indeed it always will be a question of detail and level of theory about the computation ahead ...

6

There are already some good answers, but I thought it might be nice to a have a brief answer: It depends on what you're doing. But you probably just want a very cheap, light laptop. I have a \$400 12.5" laptop running Ubuntu for writing papers, reading papers, scripting, and system preparation. Once I get all my simulation configuration files tested ...

5

You want as much computing power and the fastest RAM you can get and afford. Of course power grows only logarithmically with price; focus on your needs right now and not in three years when you are close to buying a new machine anyway. My experience is that the "second best" (metaphorically speaking) often hits the sweet spot with computer ...

5

The ORCA Input Library website has a list of commonly encountered errors that discusses using the maxcore option. As you described, this option does set the "max" memory per core. I put max in quotations because it seems this is the upper limit under ideal conditions and ORCA can (and apparently often does) overshoot this limit. They recommend ...

5

To address your specific question: No, you don't always have to download everything locally. VASP creates a lot of different output files and sometimes (most of the times?) you only need some of those. So you can delete large output files you don't need in your study right after the calculation on the cluster and then download only the necessary files.

5

Another software that comes with a GUI is WIEN2k with its W2web web-interface. This interface is convenient for beginners, which I know because I had a course about wien2k when I had no idea about quantum chemistry. But the professor told me that somewhat experienced users only work from the command line because it is actually much faster once you are ...

3

When I was a grad student, I mostly used used Molden for interactive visualization. I used Mathematica code I wrote myself for generating input files for VASP and Gaussian, and used Mathematica for producing figures.

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