Running and Verification

Procedure

1. Use PuTTY to log in to the server as the root user.
2. Switch to the test directory.

   cd /path/to/testcase

3. Copy the test cases to the test directory.

   cp test1.nw /path/to/testcase

4. Run the NWChem test.

   mpirun -np 48 nwchem test1.nw

   There is a main process when NWChem is running. The main process does not participate in parallel computing. Therefore, the number of actually calculated cores is the number of np minus 1. The value of np must be at least 2.

   After the running is complete, the total running duration is printed. The following figure shows an example of the test result: