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Я новичок в скрипте оболочки, и я попытался понять, почему он прекратил работу после команды, которая отправляет задание в гауссовый (вычислительная химическая программа). Вот мой код.bash script завершает работу до завершения
echo "hi, the script is running..."
location=$(dirname $1)
echo $location
g09 <<EEE
%chk=test2
$(cat $1)
EEE
echo $?
echo "done"
echo "need help??????" >tttt.txt
Он не показывает последние три эха, в то время как вычислительная программа заканчивается нормально.
Мое предположение заключается в том, когда программа завершается, мой скрипт также завершается. Но возможно ли это? Как мне его найти?
**Last login: Tue Jun 21 17:56:40 on ttys001
-bash: ulimit: open files: cannot modify limit: Invalid argument
lab-chem067-02:~ gaussian$ /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
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The following legend is applicable only to US Government
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---------------------------------------------------------------
Warning -- This program may not be used in any manner that
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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$**
У вас возникли ошибки? –
Я этого не сделал. В сообщении добавляется журнал терминалов. Программное обеспечение для химикатов говорит мне «нормальное завершение», что я сомневаюсь, что это прекратит мой скрипт. –
В вашем скрипте отсутствуют некоторые довольно важные вещи - как линия shebang. '#!/Bin/sh'? '#!/Bin/bash'? Это '#!/Bin/sh -e' или' #!/Bin/bash -e', perchance? Подробности важны! –