How can I make my vasp faster?

In general, vasp can be made faster using parallel flags NPAR and NSIM, and the right combination of cores and nodes. it takes time, efforts and patience to adjust them optimally, but these two parameters affect vasp parallization most.

How to choose KPAR?

Summary. Check the number of bands ( NBANDS ). The number of bands divided by 8 is a good starting guess for the number of cores to employ in your calculation. If you have more than one k-point, set KPAR to the number of compute nodes or the number of k-points, whichever is the smallest number.

How much memory does VASP use per GPU?

VASP uses quite a lot of GPU memory, so with only 6 GB of memory you might see some limitations. For example, the GaAsBi 256 atom test job below used up about 9300 MB per card when running on a single node. It was possible to run smaller jobs on the K20s, though.

Is it possible to run VASP on Xeon Phi?

Electronic structure software is, after all, a major workload at many HPC centers. For Intel’s Xeon Phi, VASP is listed as a “work in progress” with involvement from Zuse Institute in Berlin, so we will likely see further vectorization and OpenMP parallelization aimed at manycore architectures as well.

How can I compile different versions of VASP?

When the makefile.include is set up, you can compile the different versions of VASP (regular, gamma-point only, noncollinear) by giving arguments to the make command, e.g. With GPU-VASP, there is new kind of VASP executable defined in the makefile, called gpu, so the command to compile the GPU version is simply

Who are the creators of the GPU version of VASP?

The GPU version is a collaborative effort involving people from several research groups and companies. The list of contributors includes University of Wien, University of Chicago, ENS-Lyon, IFPEN, CMU, RWTH Aachen, ORNL, Materials Design, URCA and NVIDIA.

How can I make my VASP faster?

In general, vasp can be made faster using parallel flags NPAR and NSIM, and the right combination of cores and nodes. it takes time, efforts and patience to adjust them optimally, but these two parameters affect vasp parallization most.

How many cores vasp?

The supercomputer has 32 cores/node. It’s a LINUX cluster linked by Infiniband, modern multicore machine. I was wondering what would be the best way to select parameters and request resources to get an efficient and fast calculation.

Which is the best parameter for Ncore in VASP?

Most algorithms work with any data distribution (except for the single band conjugated gradient, which is considered to be obsolete). NCORE is available from VASP.5.2.13 on, and is more handy than the previous parameter NPAR. The user should either specify NCORE or NPAR, where NPAR takes a higher preference.

When to set nPar to the total number of cores?

NPAR is then set to the total number of cores. If NCORE equals the total number of cores, NPAR is set to 1. This implies data distribution over plane wave coefficients only: all cores will work together on every individual band, i.e., the plane wave coefficients of each band are distributed over all cores.

How many cores are needed for a VASP calculation?

If we assume that the typical VASP calculation has about 4-8 valence electrons per atom, this will land us in the ballpark of 4-8 bands/core, which is usually ok. Let’s now try to apply this principle: Example 1: We have a cell with 500 bands and a cluster with compute nodes having 16 cores per node.

How are the number of bands determined in VASP?

The number of bands (determined indirectly by the number of atoms and electrons) The size of the basis set (i.e. number of plane waves, which corresponds to the number of grid points in the FFTs). If you can estimate, or derive these numbers for your calculation, you can more precisely guess a suitable number of cores to use.