Running and Verifying VASP

Procedure

1. Use PuTTY to log in to the server as the root user.
2. Run the following commands to create and go to the working directory:

   mkdir -p /path/to/CASE
   cd /path/to/CASE

3. Prepare the test case described in Table 2 and copy the case to the /path/to/CASE directory.
4. Run the following commands to set environment variables:

   export PATH=/path/to/GNU/install/bin:$PATH
   export LD_LIBRARY_PATH=/path/to/GNU/install/lib64:$LD_LIBRARY_PATH
   export PATH=/path/to/OPENMPI/bin:/home/vasp/bin:$PATH
   export LD_LIBRARY_PATH=/path/to/OPENMPI/lib:/path/to/OPENBLAS/lib:/path/to/SCALAPACK: /path/to/FFTW/lib:$LD_LIBRARY_PATH

5. Run the following command to create a host file:
   1. Create host.

      vi hostfile

   2. Press i to enter the insert mode and add the following content:

      node1
      node2

   3. Press Esc, type :wq!, and press Enter to save the file and exit.
6. Run the following command to start the VASP program:

   mpirun --allow-run-as-root -np 96 -x OMP_NUM_THREADS=1 --hostfile hostfile vasp_std 2>&1 | tee -a vasp.out

   Table 1 Parameters

   Parameter	Description
   -np	Number of cores to be used.
   --hostfile	Name of the node to be used.

   If the information shown in Figure 1 is displayed at the end of the OUTCAR log generated by VASP, the VASP program ends normally.

   Check the value of real time in the OUTCAR log. The unit is second. A smaller value indicates better performance.

   Figure 1 shows the command output.

   Figure 1 Result example