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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$**
エラーが発生していますか? –
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。 –
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! –