MPC Group/並列計算機

INSTALL †

↑

xc30 †

  1. espressoアーカイブを展開 
    % tar zxvf espresso-xx.xx.tar.gz
  2. Set Environment 
    % module swap PrgEnv-cray PrgEnv-gnu
% module load fftw
  3. Set Package Status 
    % make no-GPU
% make no-KIM
% make yes-USER-PHONON
% make yes-USER-QMMM
% make yes-USER-REAX
You can add/delete the packages settings as you need.
To check the package list, type as follows.
% make package-status
  4. Package setting 
    % cp /work/Samples/tools/Quantum-Espresso/compile-cray.sh .
% cp /work/Samples/tools/Quantum-Espresso/environment_variables .
  5. diffs.txt に沿ってソースコード修正(collect the source code via diffs.txt)
  6. fftwモジュールのロード(load fftw module) 
    % module load fftw
  7. compile-cray.shをシェルスクリプトとして実行(run comile-cray.sh as shell script) 
    % ./compile-cray.sh
  8. include/c_defs.hに以下2行を追加(add the following 2lines to include/c_defs.h) 
    % vi include/c_defs.h
#define F77_FUNC(name,NAME) name ## _
#define F77_FUNC_(name,NAME) name ## _
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