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Compiling and Installing DL_POLY

  1. Use PuTTY to log in to the server as the root user.
  2. Run the following command to decompress the DL_POLY installation package:
    tar -xzf dl_poly-RELEASE-1-10.tar.gz
  3. Run the following command to switch to the directory generated after decompression:
    cd dl_poly-RELEASE-1-10/source
  4. Run the following command to copy the Makefile file:
    cp ../build/MakePAR ./Makefile
  5. Run the following command to modify the Makefile file:
    1. Open Makefile.
      vim Makefile
    2. Press i to enter the insert mode and change the content in line 65 to the following:
      FC=mpif90 FFLAGS="-c -O3 -march=armv8.2-a -mtune=tsv110" \
    3. Press Esc, type :wq!, and press Enter to save the changes and exit.
  6. Run the following command to perform compilation and installation:
    make dlpoly
  7. Run the following command to set the DL_POLY environment variable:
    export PATH=/path/to/DL_POLY/dl_poly-RELEASE-1-10/execute:$PATH
  8. Run the following command to check whether DL_POLY is installed successfully:
    which DLPOLY.X

    If the following information is displayed, the installation is successful:

    /path/to/DL_POLY/dl_poly-RELEASE-1-10/execute/DLPOLY.X