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Running and Verifying Quantum ESPRESSO

Procedure

  1. Use PuTTY to log in to the server as the root user.
  2. Run the following commands to create and go to the working directory:
    mkdir -p /path/to/CASE
cd /path/to/CASE
  3. Download the test cases and use an SFTP tool to upload the test cases to the /path/to/CASE directory on the server.
  4. Run the following commands to decompress the test case package and copy the required files to the /path/to/CASE directory:
    unzip benchmarks-master.zip
cp benchmarks-master/AUSURF112/* ./
  5. Run the following command to create a hostfile file:
    1. Open 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 file and exit.
  6. Open another login window and use PuTTY to log in to node 2 as the root user.
  7. On node 2, run the following command to configure environment variables:
    1. Open .bashrc.
      vi /root/.bashrc
    2. Press i to enter the insert mode, and add the following content to the end of the .bashrc file:
      export PATH=/path/to/GNU/bin:/path/to/OPENMPI/bin:$PATH
export LD_LIBRARY_PATH=/path/to/GNU/lib64:/path/to/OPENMPI/lib:$LD_LIBRARY_PATH
export PATH=/path/to/QE/bin:$PATH
export LD_LIBRARY_PATH=/path/to/OPENBLAS/lib:$LD_LIBRARY_PATH
    3. Press Esc, enter :wq!, and press Enter to save the file and exit.
  8. On node 1, run the following command to start the Quantum ESPRESSO program:
    mpirun --allow-run-as-root -np 192 -N 96 -x OMP_NUM_THREADS=1 -hostfile hostfile --mca btl ^openib pw.x -input ./ausurf.in 2>&1 | tee -a qe.log
    Table 1 Parameters

    Parameter

    Description

    -np

    Total number of processes used in the test.

    -N

    Number of processes running on each server.

    -x OMP_NUM_THREADS=1

    Number of threads in each process. Set the parameter to 1.

    --hostfile

    Name of the node to be used.

    If the information shown in Figure 1 is displayed at the end of the qe.log file generated by Quantum ESPRESSO, the Quantum ESPRESSO program ends properly.

    Check the value of WALL in the qe.log file. The unit is second. A higher the value indicates a lower performance. Figure 1 shows the output result.

    Figure 1 Test example