By checking the information on the domestic website, most of the information on the installation of VASP will not help, but it is a waste of time and life, here I provide a more concise method(root):

  • Install Parallel_studio_xe_2019_update2_cluster_edition
tar zxvf parallel_studio_xe_2019_update2_cluster_edition.tgz  cd /parallel_studio_xe_2019_update2_cluster_edition sh

  • Configure the operating environment of Intel Parallel Studio

nano ~/.bashrc Add "source /opt/intel/parallel_studio_xe_2019/" source ~/.bashrc

  • Produce libfftw3xf_intel.a

Enter the directory by "cd" command /opt/intel/compilers_and_libraries_2019.2.187/linux/mkl/interfaces/fftw3xf make libintel64

  • Compile VASP

tar zxvf vasp.5.4.4.tar.gz cd vasp.5.4.4 cp ./arch/makefile.include.linux_intel makefile.include nano makefile.include Add "-xhost" to the OFLAG parameter make all
nano ~/.bashrc Add "PATH=/home/dell/vasp.5.4.4/build/std:$PATH"
source ~/.bashrc

Here, VASP is installed successfully. If you meet this case "command mpirun or vasp not found" when you add other PATH (e.g. VESTA) and reboot your computer.You should make sure there is only one PATH in your .bashrc (use":" to separate different PATH).Here is the solution:


Last modified: 2020年2月14日


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