For instance, on a linux box with the Intel oneAPI:. In many cases these makefile. This will build the standard, gamma-only, and non-collinear version of VASP one after the other.
Alternatively on may build these versions individually:. When aformentioned requirements are fulfilled, building the OpenACC port is just a matter of taking one of the makefile. Running the validation testsuite is described in some detail in: Validation tests. Typical ways to build VASP and the corresponding makefile. Writing a makefile. In these recipes the compiler will be invoked as:. The Bader volumes can be written using the print options. This is done for all atoms and written to files named BvAtxxxx.
The volumes associated with atoms are those for which the maximum in charge density within the volume is closest to the atom. The charge distribution in each volume is written to a separate file, named Bvolxxxx. These files can be quite large, so this option should be used with caution.
The Bader analysis assumes that charge density maxima are located at atomic centers or at pseudoatoms. Aggressive pseudopotentials remove charge from atomic centers where it is both expensive to calculate and irrelevant for the important bonding properties of atoms. This module is included in vasp version 4.
These two charge density files can be summed using the chgsum. 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. For this guide, we will assume that the following software packages are already installed on your Linux system and that their respective environment variables are set:.
In most cases, these packages have been installed on your supercomputer by its administrators and can be loaded via a module system. Installing the mentioned packages is beyond the scope of this guide, so please contact your cluster support team if you need further assistance. But because many VASP users traditionally use the Intel compiler, we will stick to it for this tutorial as well. To acquire a license, see this page. Enter your login credentials on the right under "Community Portal" and click on "Login" to gain access to the download area.
Click on "VASP5" and select the "src" folder. At the time of writing, you need to download the following files:. Make sure to check VASP site regularly to get the latest patches or new versions. The VASP makefile requires some modifications to reflect your local software environment. Copy an appropriate makefile. If you need to adapt the makefile. Most of the options in makefile.
Leaving unused compute capabilities flags e. If your target GPU features a different compute capability make sure to adapt the line accordingly. So, e. Check if the binary is there with. We recommend installing the VASP binaries into a place outside your build directory, e. VASP relies on tabulated data used for smoothing the all-electron wavefunctions, often called pseudopotentials. You can download those pseudopotentials. All scripts shown in this tutorial are available for download.
You can also clone the repository directly to your filesystem using. Do not ignore GPU-related messages and act accordingly! Other algorithms available in VASP have not been extensively tested and are not guaranteed to perform or may even produce incorrect results. To get started, we offer a few example calculations that we will use later to show how to reach better performance compared to simple setups. You can find some exemplary input files in the git repository.
Go to the right directory and take a quick look at the INCAR file, you can see that it is in accordance with the options mentioned above:. The exemplary input files come with a script that takes care of the generation automatically, but it needs to know the path to your POTCAR database:. This will only start one process that will utilize only one GPU and one CPU core, regardless of how many are available in your system. Running it this way, may take relatively long, but shows that everything is working.
To confirm that the GPU is actively used, enter. Please refer to the documentation of your concrete MPI implementation to find the equivalent command line options.
VASP supports a variety of features and algorithms causing its computational profile to be just as diverse. Therefore, depending on your specific calculations, you might need different parameters to yield the quickest possible execution times. These aspects propagate to the GPU port just as well. In this tutorial, we will provide various techniques that can help speeding up your GPU runs. However, as there is no one optimal setup, you need to benchmark your cases individually to find the settings with the best performance for your cases.
Typically, GPUs need to transfer data between their own and the main memory.
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