start:vasp
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)
start/vasp.txt · Last modified: 2024/02/28 22:09 by a.boev