Inquiring about Computer HW Specifications for Time-Intensive Calculations

[sams]

Dear Everyone,

We are a research group doing research in computational sciences. We are considering ordering new computers for our research. I was wondering if anyone could advise us regarding the hardware specifications needed to run heavy and time-expensive programs, specifically in computational quantum chemistry research. Although it is well-known to consider the number of processors, the memory (RAM), the Hard Disk (capacity of data storage), etc. But is there a more specific way I can calculate the running jobs in terms of the needed computer hardware? Are there other things I should also be considering? Would recommend any book that would be helpful regarding this matter?

I really appreciate your shared experience.
Thank you so much for your help and for your responses

 

[.Scott]

If the software you will be running already exists, you need to talk to the software developer.
If it is software that you will be writing, you need to do some systems analysis.
These types of applications (chemistry) often use dedicated cores.

 

[sams]

Thank you Sir for your help and advice...

 

[DrZoidberg]

You can greatly reduce the number of computers needed by doing the calculations on the graphics card.
https://en.wikipedia.org/wiki/Molecular_modeling_on_GPUs

 

[Vanadium 50]

You can greatly reduce the number of computers needed by doing the calculations on the graphics card.

You have said this several times in different threads. Have you ever actually done this? I have, and my experience is that sometimes it helps - a lot - and sometimes it doesn't - a lot. I have seen GPU-ized code run 10x faster and I have seen it run 10x slower. I would never suggest to someone that a GPU is the right direction without knowing a lot more about their code than one would get from a paragraph or two.