Getting started with VASP

Step 1: Perform these steps if you have no own Linux-based machine

Step 2: Connect to the machine with VASP

Step 3: Create an empty folder for your test run of VASP

mkdir vasp
cd vasp

Step 4: Copy necessary files for VASP

• INCAR
• POSCAR
• POTCAR
• KPOINTS

Example set of files can be dowloaded here

• 1. You can download the archive to your computer and then copy it to the cluster using scp utility

cd path_to_archive
scp test_calculation_vasp.zip your_username@ip_address_of_cluster:vasp/ #terminal should be run on your computer and you have to be in the directory with the archive
ssh your_username@ip_address_of_cluster #move to the cluster
cd vasp #move to the folder inside cluster where our archive is after scp command is performed
unzip test_calculation_vasp.zip 

• 2. The second way is easier. You should connect to the cluster via ssh, move to the folder vasp and download our archive using wget utility

ssh your_username@ip_address_of_cluster #move to the cluster
cd vasp #move to the folder inside cluster 
wget https://storion.ru/df/test_calculation_vasp.zip
unzip test_calculation_vasp.zip 

Step 5: Create a run script Example can be found at the page of corresponding cluster. The script should be created in the folder with VASP files (test_calculation_vasp in our case)

Step 6: Run calculation

sbatch run #if there is SLURM workload manager

or

qsub run #if there is Torque workload manager 

The short describtions with basic commands you can find here: SLURM and Torque. The type of workload manager can be found in the description of the cluster (see corresponding page)