Running and Verification

Procedure

1. Use PuTTY to log in to the server as the root user.
2. Go to the test directory.

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

3. Perform the test.
   • Single node

     time -p mpirun -np 8 --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

   • Multiple nodes

     time -p mpirun -np 16 -N 8 -x PATH=$PATH -x LD_LIBRARY_PATH=$LD_LIBRARY_PATH --allow-run-as-root --hostfile hostfile -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

     

     • In the preceding command, -np indicates the total number of processes and -N indicates the number of processes running on each node. The previous command uses dual nodes as an example. Modify the command based on the actual node configuration.
     • For the multi-node configuration, --hostfile is the list of node names. Create a host file in the example03 directory and write the host names of the nodes into the file.
     • -x UCX_TLS=self,sm is subject to the network in the environment.
     • Ensure that each node has the same software paths and environment variables. The required software includes all the preceding software that needs to be installed.
     • Ensure that each node has the same test case directory.
     • Ensure that between the nodes, password-free login is enabled and the firewall is disabled.

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

     

     

4. Modify the silicon.win file.
   1. Open the silicon.win file.

      vi silicon.win

   2. Press i to go to the edit mode. Add the following content below line 2:

      restart           = plot
      bands_plot        = true

      

      After performing 4.a, press Esc, type :set nu, and press Enter to display the line number.

   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. The operation of displaying graphs in this step is only a supplement to the program running, and does not affect the execution or performance of the program.

   time -p mpirun -np 8 --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

   

   

   • -np indicates the total number of processes that are used. Set it based on the actual node configuration.
   • -x UCX_TLS=self,sm is subject to the network in the environment.
6. Start the Gnuplot graphing utility to draw a graph.

   gnuplot

   The following information is displayed:

   

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

   The following graph is displayed: