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我是shell腳本的新手,我試着理解爲什麼它在將作業提交到高斯(計算化學程序)的命令之後停止運行。 這是我的代碼。bash腳本在完成之前退出
echo "hi, the script is running..."
location=$(dirname $1)
echo $location
g09 <<EEE
%chk=test2
$(cat $1)
EEE
echo $?
echo "done"
echo "need help??????" >tttt.txt
它不顯示最後三個回聲,而計算程序正常終止。
我的假設是當程序退出時,我的腳本也被終止。但是有可能嗎?我應該怎麼弄?
**Last login: Tue Jun 21 17:56:40 on ttys001
-bash: ulimit: open files: cannot modify limit: Invalid argument
lab-chem067-02:~ gaussian$ /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.
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---------------------------------------------------------------
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
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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
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---------------------------------------------------------------
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$**
您是否收到任何錯誤? –
我沒有。終端日誌被添加到帖子中。 chem軟件告訴我「正常終止」,我懷疑它是否終止了我的腳本。 –
你的腳本缺少一些相當重要的東西 - 比如一個shebang行。 '#!/ bin中/ sh'? '#!/ bin中/ bash'?它是'#!/ bin/sh -e'還是'#!/ bin/bash -e',偶爾?細節很重要! –