2016-06-21 22 views
0

シェルスクリプトが初めてで、Gaussian(計算化学プログラム)にジョブを投入するコマンドの後に停止した理由を理解しようとしました。 ここに私のコードです。終了前にbashスクリプトが終了する

echo "hi, the script is running..." 
location=$(dirname $1) 
echo $location 
g09 <<EEE 
%chk=test2 
$(cat $1) 
EEE 
echo $? 
echo "done" 
echo "need help??????" >tttt.txt 

最後の3つのエコーは表示されませんが、計算プログラムは正常終了します。

私の前提は、プログラムが終了すると、私のスクリプトも終了します。しかしそれは可能ですか?どのように私はそれを取得する必要がありますか?

**Last login: Tue Jun 21 17:56:40 on ttys001 
    -bash: ulimit: open files: cannot modify limit: Invalid argument 
    lab-chem067-02:~ gaussian$ /Users/gaussian/Desktop/test.sh /Users/gaussian/Desktop/cd7041a_cd7041a.gjf 
    hi, the script is running...** 
    /Users/gaussian/Desktop 
    Entering Gaussian System, Link 0=g09 
    Initial command: 
    /Applications/gaussian/g09/l1.exe "/Applications/gaussian/scratch/Gau-2788.inp" -scrdir="/Applications/gaussian/scratch/" 
    Entering Link 1 = /Applications/gaussian/g09/l1.exe PID=  2790. 

    Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 
       Gaussian, Inc. All Rights Reserved. 

    This is part of the Gaussian(R) 09 program. It is based on 
    the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 
    the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), 
    the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), 
    the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), 
    the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), 
    the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), 
    the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon 
    University), and the Gaussian 82(TM) system (copyright 1983, 
    Carnegie Mellon University). Gaussian is a federally registered 
    trademark of Gaussian, Inc. 

    This software contains proprietary and confidential information, 
    including trade secrets, belonging to Gaussian, Inc. 

    This software is provided under written license and may be 
    used, copied, transmitted, or stored only in accord with that 
    written license. 

    The following legend is applicable only to US Government 
    contracts under FAR: 

         RESTRICTED RIGHTS LEGEND 

    Use, reproduction and disclosure by the US Government is 
    subject to restrictions as set forth in subparagraphs (a) 
    and (c) of the Commercial Computer Software - Restricted 
    Rights clause in FAR 52.227-19. 

    Gaussian, Inc. 
    340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 


    --------------------------------------------------------------- 
    Warning -- This program may not be used in any manner that 
    competes with the business of Gaussian, Inc. or will provide 
    assistance to any competitor of Gaussian, Inc. The licensee 
    of this program is prohibited from giving any competitor of 
    Gaussian, Inc. access to this program. By using this program, 
    the user acknowledges that Gaussian, Inc. is engaged in the 
    business of creating and licensing software in the field of 
    computational chemistry and represents and warrants to the 
    licensee that it is not a competitor of Gaussian, Inc. and that 
    it will not use this program in any manner prohibited above. 
    --------------------------------------------------------------- 


    Cite this work as: 
    Gaussian 09, Revision D.01, 
    M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
    M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
    G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
    A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
    M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
    Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
    J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
    K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
    K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
    M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
    V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
    O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
    R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
    P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
    O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
    and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. 

    ****************************************** 
    Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 
        21-Jun-2016 
    ****************************************** 
    %chk=test2 
    ------------------------------- 
    #P HF/STO-3G 6d 10f NoSymm FChk 
    ------------------------------- 
    1/38=1/1; 
    2/12=2,15=1,17=6,18=5,40=1/2; 
    3/6=3,8=22,11=9,16=1,25=1,30=1/1,2,3; 
    4//1; 
    5/5=2,38=5/2; 
    6/7=2,8=2,9=2,10=2,28=1/1; 
    99/5=1,9=1/99; 
    ==============omitted part, chem software output================= 
    WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG 
    Job cpu time:  0 days 0 hours 0 minutes 1.5 seconds. 
    File lengths (MBytes): RWF=  7 Int=  0 D2E=  0 Chk=  1 Scr=  1 
    Normal termination of Gaussian 09 at Tue Jun 21 18:05:20 2016. 
    **lab-chem067-02:~ gaussian$** 
+0

エラーが発生していますか? –

+0

私はしませんでした。ターミナルログがポストに追加されます。私のスクリプトを終了させるかどうか疑問に思う "正常終了"をケミカルソフトウェアが教えてくれます。 –

+3

あなたのスクリプトには、シバンのような重要なことがいくつかありません。 '#!/ bin/sh'? '#!/ bin/bash'?それは '#!/ bin/sh -e'か'#!/ bin/bash -e'ですか?詳細が重要! –

答えて

0

さて、それはしばらくしていると私は@Charlesダフィーからの提案であるため、この質問を閉じるべきだと思うが、私はシェバング行を追加し、(任意のCR/LF問題があるかどうかをチェックすることにより、フォーマットをクリーンアップ私はWindows上でスクリプトを書いていた)。はい、それは問題を解決しました。チャールズありがとう!

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