Compilation and Installation

Procedure

1. Use PuTTY to log in to the server as the root user.
2. Go to the main program installation directory.

   cd /path/to/NAMD

3. Decompress the NAMD installation package.

   tar -xvf NAMD_2.14_Source.tar.gz

4. Go to the NAMD_2.14_Source directory generated after the decompression.

   cd NAMD_2.14_Source

5. Decompress the charm-6.10.2.tar installation package.

   tar xvf charm-6.10.2.tar

6. Go to the charm-6.10.2 directory generated after the decompression.

   cd charm-6.10.2

7. Perform the configuration.

   ./build charm++ multicore-arm8 clang  flang  --with-production

8. Go to the directory generated after the decompression.

   cd  multicore-arm8-flang-clang/tests/charm++/megatest/

9. Install the components.

   make pgm
   ./pgm +p4

10. Modify the FFTW and TCL configuration items.
    1. Copy the FFTW3 template.

       cd /path/to/NAMD
       cp arch/Linux-x86_64.fftw3 arch/Linux-ARM64.fftw

    2. Open the arch/Linux-ARM64.fftw file.

       vi arch/Linux-ARM64.fftw

    3. Press i to enter the insert mode and change FFTDIR to /usr.

       FFTDIR=/usr

    4. Press Esc, type :wq!, and press Enter to save the file and exit.
    5. Open the arch/Linux-ARM64.tcl file.

       vi arch/Linux-ARM64.tcl

    6. Press i to enter the insert mode, change TCLDIR to /usr, and change the library file version to -ltcl8.6.

       TCLDIR=/usr
       TCLLIB=-L$(TCLDIR)/lib -ltcl8.6 -ldl -lpthread

    7. Press Esc, type :wq!, and press Enter to save the file and exit.
11. Compile NAMD.

    ./config Linux-ARM64-g++ --charm-arch multicore-arm8-flang-clang --with-cuda --cxx clang++ --cc clang
    cd Linux-ARM64-g++/
    make

    An namd2 executable program is generated in the current directory after the compilation is complete.