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Configuration Description

Prerequisites

The installation packages have been uploaded to the server using an SFTP tool.

Configuration Process

Table 1 Configuration process

No.

Configuration Item

Remarks

1

Installing the BiSheng Compiler

See Installing and Using BiSheng Compiler.

2

Installing Hyper MPI

See Hyper MPI 1.1.0 Operation Guide.

3

Installing OpenSSL

See Installing OpenSSL.

4

Installing CMake

See Installing CMake.

5

Installing GMP

See Installing GMP.

6

Installing Boost

See Installing Boost.

7

Installing Libint

See Installing Libint.

8

Installing FFTW

See Installing FFTW.

9

Installing LAPACK

See Installing LAPACK.

10

Installing ScaLAPACK

See Installing ScaLAPACK.

11

Installing ELPA

See Installing ELPA.

12

Installing Spglib

See Installing Spglib.

13

Installing Libxc

See Installing Libxc.

14

Installing GSL

See Installing GSL.

15

Installing PLUMED

See Installing PLUMED.

Configuring the Environment

  1. Use PuTTY to log in to the server as the root user.
  2. Edit the environment variable file.
    vi ~/.bashrc
  3. Press i to enter the edit mode and run the following commands to load the BiSheng Compiler and Hyper MPI environment variables.
    export PATH=/path/to/BISHENG/bisheng-compiler-1.3.3-aarch64-linux/bin:$PATH
    export LD_LIBRARY_PATH=/path/to/BISHENG/bisheng-compiler-1.3.3-aarch64-linux/lib:$LD_LIBRARY_PATH
    export INCLUDE=/path/to/HMPI/hmpi/include
    export PATH=/path/to/HMPI/hmpi/bin:/path/to/HMPI/ucx/bin:$PATH
    export OPAL_PREFIX=/path/to/HMPI/hmpi/
    export LD_LIBRARY_PATH=/path/to/HMPI/hmpi/lib:/path/to/HMPI/ucx/lib:$LD_LIBRARY_PATH

    Replace the previous installation paths with the actual ones.

  4. Press Esc, type :wq!, and press Enter to save the file and exit.
  5. Make the environment variables take effect.
    source  ~/.bashrc