Vasp parallel installation

And one needs to download Wannier90 and compile libwannier. And one needs to download and compile libbeef , of course. Unfortunately several bugs were reported for vasp. To fix them download the patch es below:. Navigation menu Personal tools Log in. Namespaces Page Discussion. Views Read View source View history.

Pre-requisite installations to set up your system. These are known to speed up programs a lot. TIP : I always try to install any new packages and software in a custom directory in my home directory, named as "build".

So, all packages henceforth will be unpacked and made in this "build" directory. There was a lot of trial and error and learning involved to arrive at the perfect makefile for VASP! Below are the steps I followed along with some important error solving tips.

This build does not include OpenMP. All tests in the new officially provided testsuite passed. However, it seems more sensitive for certain calculations, leading to crashes, which are avoided by using nsc1-intela. VASP built with debugging information and lower optimizmation. Mainly intended for troubleshooting and running with a debugger. Do not use for regular calculations, e.

OBS: This module doesn't actually include the latest patch Load and launch e. For more information, check the respective links. See this link and this other link for more information. In general, you can expect about x faster VASP speed per compute node vs Triolith , provided that your calculation can scale up to using more cores.

The new processors are about 1. This means that while you can run calculations close to the parallel scaling limit of VASP 1 electronic band per CPU core it is not recommended from an efficiency point of view.

You can easily end up wasting times more core hours than you need to. A good guess for how many compute nodes to allocate is therefore:. Example : suppose we want to do regular DFT molecular dynamics on a atom metal cell with 16 valence electrons per atom. To avoid prime numbers 7 , we would likely run three test jobs with 6,8 and 12 Tetralith compute nodes to check the parallel scaling.

A more in depth explanation with example can be found in the blog post "Selecting the right number of cores for a VASP calculation". To show the capability of Tetralith, and provide some guidance in what kind of jobs that can be run and how long they would take, we have re-run the test battery used for profiling the Cray XC "Beskow" machine in Stockholm more info here.

It consists of doped GaAs supercells of varying sizes with the number of k-points adjusted correspondingly. The measured time is the time taken to complete a complete SCF cycle. The time for one SCP cycle can often be less than 1 minute, or 60 geometry optimization steps per hour.

In contrast, hybrid-DFT calculations HSE06 takes ca 50x longer time to finish, regardless of how many nodes are thrown at the problem. They scale somewhat better, so typically you can use twice the number of nodes at the same efficiency, but it is not enough to make up the difference in run-time.

This is something that you must budget for when planning the calculation. As a practical example, let us calculate how many core hours that would be required to run 10, full SCF cycles say geometry optimizations, or a few molecular dynamics simulations. Thus, while it is technically possible to run very large VASP calculations quickly on Tetralith, careful planning of core hour usage is necessary, or you will exhaust your project allocation.

Another important difference vs Triolith is the improved memory capacity. This allows you to run larger calculations using less compute nodes, which is typically more efficient.