输入的gjf文件提示错误，不知道哪里输入错误。

lufenghxu · 发表于 Post on 2016-10-27 20:29:03

文件如下，但是执行计算后，显示error：segmentation violation
%chk=/home/test/t1.chk
%nproc=12
%mem=8GB
# opt hf/3-21g

Title Card Required

0 1
C                -1.67763155 0.26315789 0.00000000
H                -1.32097713 -0.74565211 0.00000000
H                -2.74763155 0.26317107 0.00000000
C                -1.16428934 0.98911416 1.25740497
H                -0.09428936 0.98893159 1.25750243
H                -1.52078439 1.99798049 1.25730739
F                -1.22762376 0.89954813 -1.10227059
F                -1.61449826 0.35286572 2.35967528

liyuanhe211 · 发表于 Post on 2016-10-27 20:57:02

提供的信息没有意义，给出输出文件（默认为.out或.log）的末尾约150行。
HF/3-21G的结果对如此常规的分子可能还没有瞬间出结果的力场或半经验方法好，毫无意义。

lufenghxu · 发表于 Post on 2016-10-27 21:30:54

liyuanhe211 发表于 2016-10-27 20:57
提供的信息没有意义，给出输出文件（默认为.out或.log）的末尾约150行。
HF/3-21G的结果对如此常规的分子 ...

log文件：
%chk=/home/erya123/test/t021.chk
%nprocshare=12
Will use up to 12 processors via shared memory.
%mem=4000MB
------------------------
# opt(catesian) hf/3-21g
------------------------
QPErr --- A syntax error was detected in the input line.
# opt(catesian) hf/3-21g
'
Last state="OPT2"
TCursr=48310 LCursr= 6

zjxitcc · 发表于 Post on 2016-10-27 21:35:41

感觉你的gjf与log文件不对应啊，你这log是你说的gjf产生的么；另外，你打了catesian？是cartesian，有个r

lufenghxu · 发表于 Post on 2016-10-27 21:51:45

zjxitcc 发表于 2016-10-27 21:35
感觉你的gjf与log文件不对应啊，你这log是你说的gjf产生的么；另外，你打了catesian？是cartesian，有个r

我试了其他方法可能输错了，应该是这样的：
Entering Gaussian System, Link 0=g09
Input=/home/erya123/test/t021.gjf
Output=/home/erya123/test/t021.log
Initial command:
/home/erya123/g09/l1.exe /home/erya123/scratch/Gau-33952.inp -scrdir=/home/erya123/scratch/
Entering Link 1 = /home/erya123/g09/l1.exe PID=    33954.

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Cite this work as:
Gaussian 09, Revision C.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, 2010.

******************************************
Gaussian 09:  EM64L-G09RevC.01 23-Sep-2011
            27-Oct-2016
******************************************
%chk=/home/erya123/test/t021.chk
%nprocshare=12
Will use up to 12 processors via shared memory.
%mem=4000MB
--------------
# opt hf/3-21g
--------------
1/18=20,19=15,38=1/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/18=20,19=15/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/18=20,19=15/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
-------------------
Title Card Required
-------------------
Charge =  0 Multiplicity = 1
Symbolic Z-Matrix:
C                   -1.67763 0.26316 0.
H                   -1.32098  -0.74565 0.
H                   -2.74763 0.26317 0.
C                   -1.16429 0.98911 1.2574
H                   -0.09429 0.98893 1.2575
H                   -1.52078 1.99798 1.25731
F                   -1.22762 0.89955  -1.10227
F                   -1.6145 0.35287 2.35968
End of file in ZSymb.
Error termination via Lnk1e in /home/erya123/g09/l101.exe at Thu Oct 27 21:43:27 2016.
Job cpu time:  0 days  0 hours  0 minutes  5.7 seconds.
File lengths (MBytes):  RWF=    5 Int=    0 D2E=    0 Chk=    1 Scr=    1

978142355 · 发表于 Post on 2016-10-27 22:10:15

你是不是gjf最后忘了空一行？我感觉像。

liyuanhe211 · 发表于 Post on 2016-10-28 00:00:30

lufenghxu 发表于 2016-10-27 21:30
log文件：
%chk=/home/erya123/test/t021.chk
%nprocshare=12

你的输出和一楼的输入根本不对应，三楼的错误是因为cartesian打错了

liyuanhe211 · 发表于 Post on 2016-10-28 00:00:41

lufenghxu 发表于 2016-10-27 21:51
我试了其他方法可能输错了，应该是这样的：
Entering Gaussian System, Link 0=g09
Input=/home/erya1 ...

在输入文件的最后打几个空行

lufenghxu · 发表于 Post on 2016-10-30 22:18:13

liyuanhe211 发表于 2016-10-28 00:00
在输入文件的最后打几个空行

试了打了几个空行，可以。大侠，这是为什么呢？

lufenghxu · 发表于 Post on 2016-10-30 22:19:46

978142355 发表于 2016-10-27 22:10
你是不是gjf最后忘了空一行？我感觉像。

为什么要空一行啊？

liyuanhe211 · 发表于 Post on 2016-10-31 00:53:33

lufenghxu 发表于 2016-10-30 22:18
试了打了几个空行，可以。大侠，这是为什么呢？

Gaussian没读到用空行表示的paragraph结尾，在文件末尾存储时有个EOF不可见字符，Gaussian不知道在一个段落里有EOF是啥意思。

978142355 · 发表于 Post on 2016-10-31 08:09:46

lufenghxu 发表于 2016-10-30 22:19
为什么要空一行啊？

楼上Li老师已经解释了。不过你问的这个问题，其实我也不知道，看了楼上的解释，也学习了。

最爱喵星人 · 发表于 Post on 2020-4-1 19:42:14

不好意思请问一下，我也遇到类似的问题，也有空行，但是为什么报错呢？下面是我的输出文件：
  %chk=CIS6.chk
-----------------------------------------
# Opt=(cartesian,MaxCyc=120, readopt) PM3
-----------------------------------------
QPErr --- A syntax error was detected in the input line.
# Opt=(cartesian,MaxCyc=120, readopt) PM
                           '
Last state="OPT2"
TCursr=45611 LCursr= 29
Error termination via Lnk1e in /public1/home/sc50656/g09/l1.exe at Wed Apr  1 19:36:12 2020.
Job cpu time:  0 days  0 hours  0 minutes 10.4 seconds.
File lengths (MBytes):  RWF=    5 Int=    0 D2E=    0 Chk=    37 Scr=    1

下面是我的输入文件
%chk=CIS6.chk
# Opt=(cartesian,MaxCyc=120, readopt)  PM3

cis-6-decane  (cartesian,MaxCyc=120, readopt)

0 1
N    0.94500    -2.27700       1.30200
N    1.96300    -1.84800       0.71200
H    2.14700       2.20400    -2.68500
C    2.08700       1.37700    -1.98000
C    3.05100       1.27100    -0.97100
……
C    5.87500    -1.58700       6.73700
H    6.91100    -1.51000       7.09000
H    5.35500    -0.67100       7.04700
H    5.40900    -2.42500       7.27100

noatoms atoms=1-36

sobereva · 发表于 Post on 2020-4-4 05:39:39

最爱喵星人发表于 2020-4-1 19:42
不好意思请问一下，我也遇到类似的问题，也有空行，但是为什么报错呢？下面是我的输出文件：
%chk=CIS6. ...

g16才有readopt
另外，用readopt的时候不要写cartesian

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[新手求助] 输入的gjf文件提示错误，不知道哪里输入错误。

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