Running and Verifying ABINIT

Procedure

Use PuTTY to log in to the server as the root user.

Run the following commands to create a case directory and copy the case files:

cd $ABI_TUTORIAL/Input
mkdir Work_paral
cd Work_paral
cp ../tbasepar_1.files .
cp ../tbasepar_1.in .

Run the following command:
```
abinit < tbasepar_1.files > log 2> err
```

Run the following commands:

Create a folder.
```
mkdir tmp
```
Add a test case file.
```
vi tbase1_x.files
```

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

tbasepar_1.in
tbasepar_1.out
tbasepar_1i
tbasepar_1o
./tmp/tbasepar_1 # Change the value to a path that can be accessed by each node, for example, the created tmp path. You are advised to set the value to an absolute path.
../../Psps_for_tests/HGH/82pb.4.hgh

Press Esc, type :wq!, and press Enter to save the file and exit.
Perform the computation.
```
mpirun -np 2 ../../../../build/src/98_main/abinit < tbasepar_1.files >& tbasepar_1.log &
```
Run the following command as the root user:
```
mpirun --allow-run-as-root -np 2 ../../../../build/src/98_main/abinit < tbasepar_1.files >& tbasepar_1.log &
```
Check the value of overall_cpu_time (in seconds) in the tbasepar_1.log file. A smaller value indicates better performance.

Figure 1 shows the command output.
Figure 1 Result example

Parent topic: ABINIT 8.10.3 Porting Guide (CentOS 7.6)