Table of Contents

条件

以下のソフトを事前にインストールしてください。

tcshなどはaptで手に入ります。

$ sudo apt install tcsh

手順

有料ソフトなので、当然ですが事前に購入する必要があります。

商用だと50万円くらいしますが、アカデミック版は5万円くらいで買えます。

コンパイル(Ubuntu18.04 + WIEN2k_17.1 + Intel Parallel Studio XE 2018)

配布されているプログラムをコンパイルします。 WIEN2k-Registered Users

  1. Specify a system
    1. [Selection:] LI
  2. Specify Compiler
    1. [Your compiler:] ifort
    2. [Your compiler:] (GNUコンパイラを使う場合)cc (Intelコンパイラを使う場合) icc
    3. [Would you like to use LIBXC (that you have installed)? (y,N):] y
      1. [Do you want to automatically search for LIBXC installations? (Y,n):] Y
      2. [Please specify a comma separated list of directories to search! (If no list is entered, /usr/local and /opt will be searched as default):] /opt/
      3. [Is this the correct directory? (Y,n):] y
  3. Compiling Options (Compiler/Linker, Libraries)
    1. [To change an item select option. Selection:] S
  4. Configure Parallel Execution
    1. [Shared Memory Architecture? (y/N):] y
    2. [(like taskset -c). Enter N / your_specific_command:] N
    3. [Do you have MPI, ScaLAPACK, ELPA, or FFTW installed and intend to run finegrained parallel? … (y/N)] y
    4. [Your compiler:] mpiifort
    5. [Do you want to use a present ScaLAPACK installation? (Y,n):] y
    6. [Do you want to use the MKL version of ScaLAPACK? (Y,n):] y
    7. [Do you use Intel MPI? (Y,n):] y
    8. [Is this correct? (Y,n):] y
    9. [Do you want to use a present FFTW installation? (Y,n):] y
    10. [Do you want to automatically search for FFTW installations? (Y,n):] n
    11. [Please specify whether you want to use FFTW3 (default) or FFTW2 (FFTW3 / FFTW2):] FFTW3
    12. [Please specify the path of your FFTW installation (like /opt/fftw3/) or accept present choice (enter):] (FFTW3のインストールディレクトリを入力。例えば /usr/local/ など)
    13. [Please specify the target achitecture of your FFTW library (e.g. lib64) or accept present choice (enter):] Enter
    14. [Please specify the name of your FFTW library or accept present choice (enter):] Enter
    15. [Is this correct? (Y,n):] y
    16. [Do you want to use ELPA? (y,N):] n
    17. [Please specify your parallel compiler options or accept the recommendations (Enter - default)!:] Enter
    18. [Please specify your MPIRUN command or accept the recommendations (Enter - default)!:] Enter
    19. [Selection:] S
  5. Dimension parameters
    1. [Selection:] Q
  6. Compile/Recompile programs
    1. (Ubuntu18.04かつiccを使う場合) ディレクトリ内のSRC_aimのMakefileを開いて、19行目を CC = icc -D__PURE_INTEL_C99_HEADERS__ に変更する。
    2. (Ubuntu18.04かつiccを使う場合) ディレクトリ内のSRC_sgropuのMakefileを開いて、20行目を FOPT = -D__PURE_INTEL_C99_HEADERS__ に変更する。
    3. [Selection:] A
  7. Perl Path
    1. [Please enter the full path of the perl program:] /usr/bin/perl
  8. Temp Path
    1. [Please enter the full path to your temporary directory:] /tmp

参考

ユーザーごとの設定

$ cd /path/to/WIEN2k/
$ ./userconfig_lapw
  1. editor shall be: vim
  2. Set editor to vim (Y/n): y
  3. DATA directory: /home/username/WIEN2kdata
  4. Set DATA directory to /home/username/WIEN2kdata (Y/n): y
  5. scratch directory: Enter
  6. Set scratch directory to working directory: y
  7. Specify your program to read pdf files (default is acroread) (on some Linux systems use xpdf): evince
  8. Set PDFREADER to evince (Y/n): y
  9. Do you want to continue (Y/n)?: y
  10. Edit .rhosts file now? (y/N): n