Currently, supercomputing servers and individual servers are increasingly using the Ubuntu system, especially after the CentOS7 system, which is widely used, has stopped updating. When using the Windows system’s built-in subsystem for computational practice, the installation and acquisition of Ubuntu are more convenient and straightforward.
Installing VASP in the initial environment of Ubuntu requires configuring a suitable compilation environment, and there are different usage methods for the GCC and G++ compilers based on the system version.
This article references:
https://blog.csdn.net/snow5255/article/details/131147854
https://blog.csdn.net/u010420283/article/details/134735220
https://www.bilibili.com/opus/459956577539470449
First, update the system
sudo apt-get update
sudo apt-get upgradeInstall the default GCC for the system
sudo apt install gcc
sudo apt install g++
At the same time, install GCC version 9.5
sudo apt install gcc-9 # Install version 9
sudo apt install g++-9 # Install version 9
Change the default version of GCC used
sudo update-alternatives --install /usr/bin/gcc gcc /usr/bin/gcc-11 40
sudo update-alternatives --install /usr/bin/gcc gcc /usr/bin/gcc-9 100
sudo update-alternatives --install /usr/bin/g++ g++ /usr/bin/g++-11 40
sudo update-alternatives --install /usr/bin/g++ g++ /usr/bin/g++-9 100
Note: This example uses the highest GCC available on Ubuntu, which is only GCC-11. Version 24.0 of Ubuntu has already defaulted to GCC-13, please modify the code as necessary.
Check the default GCC version of the system
gcc --versionNote: If you are using Ubuntu version 20.0 or lower, the highest you can install is GCC version 9.4 or 9.3. This version will cause errors when installing VASP, as shown below:
/usr/include/c++/9/bits/stl_algobase.h(59): catastrophic error: cannot open
usr/include/c++/9/bits/stl_function.h(437): error: identifier “__builtin_is_
Or other issues.
In this case, you need to downgrade the GCC version to GCC-8
sudo apt install gcc-8
sudo apt install g++-8 # Install gcc-8, g++-8Change the default version of GCC
sudo update-alternatives --install /usr/bin/gcc gcc /usr/bin/gcc-8 60 --slave /usr/bin/g++ g++ /usr/bin/g++-8 # Downgrade GCC and G++ versionsIf you encounter
catastrophic error: cannot open source file “bits/c++config.h” #include
Similar header file errors, you need to add a line to the environment variable
export CPLUS_INCLUDE_PATH=/usr/include/x86_64-linux-gnu/c++/8:$CPLUS_INCLUDE_PATH Please ensure the .h file path is written accurately
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