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 case directory:

   cd /path/to/TESTCASE

3. Run the following commands to create an input file named inp for calculating the ground state of the hydrogen atom:
   1. Open the inp file.

      vi inp

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

      CalculationMode = gs
      %Coordinates
      'H'|0|0|0
      %

   3. Press Esc, type :wq!, and press Enter to save the file and exit.
4. Run the following command to execute the test case file:

   mpirun --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 -np 128 -x UCX_BUILTIN_ALLREDUCE_ALGORITHM=8 octopus

5. Run the following command to check the calculation result:

   cat static/info