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Running and Verification

  • Determine the number of running processes based on the node configuration.
  • If multiple nodes are running, configure the network environment:
    • In the /etc/hosts file, add the IP addresses and host names of the nodes.
    • Enable SSH password-free login between the nodes.
    • Disable the firewall and ensure that clients and servers are not disconnected.
  • NWChem provides multiple test cases. Select one that is suitable for your servers. This section uses siosi5.nw as an example.

Procedure

  1. Use PuTTY to log in to the server as the root user.
  2. Go to the test case directory.
    cd /path/to/NWCHEM/nwchem-6.8.1-release/web/benchmarks/dft
  3. Create a hostfile file.
    1. Create hostfile.
      vi hostfile
    2. Press i to enter the insert mode and add the following content:
      Node1 
Node2

      Node1 and Node2 are the names of the nodes where the code is executed. Change them based on your requirements and ensure that the nodes can ping each other. Enable SSH password-free login between the nodes.

    3. Press Esc, type :wq!, and press Enter to save the file and exit.
  4. Perform the computing.
    • Single node
      mpirun --allow-run-as-root -N 8 -x PATH=$PATH -x LD_LIBRARY_PATH=$LD_LIBRARY_PATH -mca btl ^openib nwchem siosi5.nw -v 2>&1 | tee NWChem_examples.log

      The following figure shows the command output.

    • Dual nodes
      mpirun --allow-run-as-root -N 8 -x PATH=$PATH -x LD_LIBRARY_PATH=$LD_LIBRARY_PATH -mca btl ^openib --hostfile hostfile nwchem siosi5.nw -v 2>&1 | tee NWChem_examples.log

      The following figure shows the command output.

      • hostfile indicates the list of node names to be used. In this example, two nodes are used.
      • 8 indicates the number of processes running on each node. You can change the value based on the node configuration.
      • Check the value of Total times cpu (unit: s) in the NWChem_examples.log file. A smaller value indicates better performance.