Running and Verification

Procedure

Use PuTTY to log in to the server as the root user.
Run the following command to go to the tests directory:
```
cd /path/to/WANT/want-want-2.6.1/tests
```

Run the following commands to modify the environment.conf file:

Open the environment.conf file.
```
vi environment.conf
```

Press i to go to the insert mode.

Modify line 28 as follows:
```
QE_BIN=/path/to/QE/q-e-qe-6.4.1/bin
```
Modify line 32 as follows:
```
TMPDIR=/path/to/WANT/want-want-2.6.1
```

Modify line 34 as follows:

PARA_PREFIX="time -p mpirun -np 121 --allow-run-as-root --mca coll ^hcoll -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"

Modify line 35 as follows:
```
OMP_NUM_THREADS=1
```

Press Esc, type :wq!, and press Enter to save the file and exit.

Run the following command to go to the test01 directory:
```
cd test01
```
Run the following commands to modify the scf.in, nscf.in, and want.in files:
1. Open the scf.in, nscf.in, and want.in files.
```
vi Input file
```
2. Press i to go to the insert mode.
  1. Add diagonalization = 'cg' to the &electrons part of scf.in and nscf.in.
  2. Add nbnd=16 to the nscf.in file.
  3. In the want.in file, comment out dftdata_fmt, that is, delete the exclamation mark (!) before dftdata_fmt.
3. Press Esc, type :wq!, and press Enter to save the file and exit.
Run the following command to execute the test:
```
./run.sh all
```
If the test is executed successfully, the following information is displayed:

Parent topic: WanT 2.6.1 Porting Guide (CentOS 7.6)