Running and Verifying CP2K

Procedure

1. Use PuTTY to log in to the server as the root user.
2. Run the following command to load the environment variable:

   export PATH=/path/to/CP2K/exe/Linux-x86-64-gfortran:$PATH

3. Run the following command as the root user to start the computation:

   mpirun --allow-run-as-root -np 128 -x OMP_NUM_THREADS=1 cp2k.psmp H2O-256.inp > cp2k.H2O-256.inp.log

   The time difference between Figure 1 and 2 is 927s.

   Figure 1 Output example (1)
   
   Figure 2 Output example (2)