Running and Verifying NWChem

Procedure

1. Use PuTTY to log in to the server as the root user.
2. Run the following command to go to the case folder:

   cd /path/to/NWCHEM/NWChem-6.8.1-release/web/benchmarks/dft

3. Run the following command to create a hostfile file:
   1. Create hostfile.

      vi hostfile

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

      Node1 
      Node2 

   3. Press Esc, enter :wq!, and press Enter to save the settings and exit.
4. Run the following command to clear the cache:

   clush -w Node[1-2] "sync;echo 3 > /proc/sys/vm/drop_caches"

5. Run the following command to perform calculation:

   mpirun --allow-run-as-root -N 96 -x PATH=$PATH -x LD_LIBRARY_PATH=$LD_LIBRARY_PATH -mca btl ^openib --hostfile hostfile nwchem siosi8.nw -v 2>&1 | tee   NWChem_examples.log

   

   • --hostfile hostfile: specifies the list of node names to be used. In this example, two nodes are used.
   • -N 96: indicates that each node runs 96 processes. (The 96-core CPU of a single node is used as an example.)

   Check the value of Total times cpu (in seconds) in NWChem_examples.log. A smaller value indicates better performance.

   Figure 1 shows an example of the output result:

   Figure 1 An example result