Running and Verification

Procedure

1. Use PuTTY to log in to the server as the root user.
2. Run the following command to go to the test directory:

   cd /path/to/WANNIER90/wannier90-3.1.0/examples/example03

3. Run the following command to perform the test:

   time -p mpirun -np 128 --allow-run-as-root -mca pml ucx -mca btl ^vader,tcp,openib,uct -x UCX_TLS=self,sm --bind-to core --map-by socket --rank-by core -x UCX_BUILTIN_ALLREDUCE_ALGORITHM=8 ../../wannier90.x silicon

   After the command is successfully executed, a silicon.wout file is generated. The following figure shows an example of the command output.

   

4. Run the following commands to modify the silicon.win file:
   1. Open the silicon.win file.

      vi silicon.win

   2. Press i to go to the insert mode. Add the following two lines to the end of line 2:

      restart           = plot
      bands_plot        = true

   3. Press Esc, type :wq!, and press Enter to save the file and exit.
5. Run the test command of 3 again. After the command is successfully executed, the silicon_band.gnu and silicon_band.dat files are generated in the current directory.

   time -p mpirun -np 128 --allow-run-as-root -mca pml ucx -mca btl ^vader,tcp,openib,uct -x UCX_TLS=self,sm --bind-to core --map-by socket --rank-by core -x UCX_BUILTIN_ALLREDUCE_ALGORITHM=8 ../../wannier90.x silicon

6. Run the following command to use the gnuplot interactive graphing tool:

   gnuplot

   The following information is displayed:

   

   load '/path/to/WANNIER90/wannier90-3.1.0/examples/example03/silicon_band.gnu'

   The following information is displayed: