Running and Verification

Procedure

Use PuTTY to log in to the server as the root user.
Run the following command to go to the test case directory:
```
cd /path/to/TESTCASE
```
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.

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

Run the following command to check the calculation result:
```
cat static/info
```

Parent topic: Octopus 10.3 Porting Guide (CentOS 7.6)