计算化学公社

标题: 求助，使用学校的计算平台使用gaussian计算分子的opt+freq出错 [打印本页]

作者
Author: baobinghui 时间: 2021-6-7 16:02
标题: 求助，使用学校的计算平台使用gaussian计算分子的opt+freq出错
  各位大佬好，最近需要用到gaussian计算分子的opt和fre，就需要使用学校的计算平台，但是学校的计算平台是linux，所以就需要先生成windows版的gif和log文件，然后再用ssh转换linux版本。以下是出错报告和gif及log文件，请你们帮我看看，弄了很多次了就是不行。我用这种方法计算了别的类似分子都可以，请问需要改什么参数呢。
出错报告：
Entering Gaussian System, Link 0=g09
Input=SBN-C.gjf
Output=SBN-C.log
Initial command:
/share/apps/gaussian09.d01/g09/l1.exe "/share/tmp/Gau-13171.inp" -scrdir="/share/tmp/"
Entering Link 1 = /share/apps/gaussian09.d01/g09/l1.exe PID=    13172.

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:  ES64L-G09RevD.01 24-Apr-2013
               7-Jun-2021
******************************************
%nprocshared=8
Will use up to 8 processors via shared memory.
%mem=5GB
%chk=SBN-C.chk
-----------------------------------
# opt freq b3lyp/6-31g(d,p) sp test
-----------------------------------
Illegal IType or MSType generated by parse.
Error termination via Lnk1e in /share/apps/gaussian09.d01/g09/l1.exe at Mon Jun  7 09:32:04 2021.
Job cpu time:    0 days  0 hours  0 minutes 12.9 seconds.
File lengths (MBytes):  RWF=    12 Int=    0 D2E=    0 Chk=    2 Scr=    2

gif文件：
%nprocshared=8
%mem=5GB
%chk=SBN-C.chk
# opt freq b3lyp/6-31g(d,p) sp test

[No Title]

0 1
C                -7.01065500 -2.39112300 -4.02517400
C                -6.47595500 -3.63572300 -3.69267400
C                -7.32435500 -4.70592300 -3.40887400
C                -8.70735500 -4.53142300 -3.45747400
C                -9.24205500 -3.28682300 -3.78987400
C                -8.39365500 -2.21662300 -4.07377400
N                -6.83909500 -5.83564000 -3.10718100
C                -7.60911200 -6.80696900 -2.84960000
C                -7.47110500 -7.50752500 -1.65140700
C                -5.00708100 -7.02035300 -3.81107900
C                -5.58381600 -5.99402700 -3.06306900
C                -3.61973900 -7.15844100 -3.85249600
C                -2.80903500 -6.27010900 -3.14585900
C                -3.38576600 -5.24374500 -2.39794100
C                -4.77310700 -5.10565700 -2.35652500
C                -8.59550900 -7.17645300 -3.76393200
C                -9.44397600 -8.24661100 -3.48007400
C                -9.30590100 -8.94721000 -2.28194200
C                -8.31950400 -8.57772600 -1.36760900
C                -1.47919400 -6.40248000 -3.18547900
O                0.91685000 -8.40901700 -4.59022300
C                0.41738000 -7.52009000 -3.94245500
C                -0.92638600 -7.38633300 -3.90242100
C                0.64974200 -5.67583800 -2.54109800
C                1.20255000 -6.65969100 -3.25804000
C                0.85010100 -3.79795200 -1.11582500
C                1.42677600 -4.82435600 -1.86377600
C                1.66071100 -2.90956200 -0.40930200
C                3.04813500 -3.04758900 -0.45070100
C                3.62478800 -4.07403600 -1.19856500
C                2.81417800 -4.96242600 -1.90508800
N                3.78392100 -2.24122300 0.19050900
C                3.26048300 -1.30956000 0.86931100
C                3.65335500 0.01212700 0.65887000
C                5.77038100 -2.46072700 1.33939900
C                5.04314400 -2.36652100 0.15291600
C                7.15774000 -2.59865300 1.29801600
C                7.81794300 -2.64240400 0.07003900
C                7.09070100 -2.54829500 -1.11642000
C                5.70334200 -2.41036900 -1.07503700
C                2.29094000 -1.60483800 1.82759000
C                1.71421800 -0.57834400 2.57552900
C                2.10715800 0.74330700 2.36515000
C                3.07670100 1.03858500 1.40687200
C                1.55443300 1.72721300 3.08208400
O                -0.77313000 2.18272400 5.55503300
C                0.06656100 2.43842000 4.72509200
C                0.62507300 1.44421100 4.00065200
C                1.37650200 4.00159700 3.60277700
C                0.44714100 3.71859500 4.52134500
C                2.72267800 5.56378100 2.44286500
C                1.75313800 5.26850600 3.40114200
C                3.11570900 6.88544800 2.23257300
C                2.53913500 7.91195900 2.98060300
C                1.56954300 7.61668900 3.93879400
C                1.17651200 6.29502200 4.14908600
N                2.89588800 9.11157500 2.78980500
C                3.77595800 9.37955100 1.92007900
C                4.90538500 10.11703200 2.27505000
C                1.78619400 11.13187300 2.82338400
C                2.37257200 10.04321500 3.46873200
C                3.61609900 8.93729600 0.60693200
C                4.58574000 9.23256300 -0.35136000
C                5.71509900 9.97011500 0.00359100
C                5.87495700 10.41237000 1.31673900
C                1.20973000 12.15838000 3.57136500
C                1.21961400 12.09622800 4.96483200
C                1.80590000 11.00753900 5.61015900
C                2.38236300 9.98103200 4.86217800
H                -6.34162700 -1.54716300 -4.24907900
H                -5.38526700 -3.77329100 -3.65426000
H                -9.37638000 -5.37540500 -3.23364300
H             -10.33274400 -3.14922600 -3.82813900
H                -8.81529300 -1.23505900 -4.33598200
H                -6.69325000 -7.21605700 -0.93030500
H                -5.64638100 -7.72088400 -4.36835100
H                -3.16495000 -7.96787000 -4.44240400
H                -2.74646600 -4.54316700 -1.84072900
H                -5.22788800 -4.29618000 -1.76667600
H                -8.70432100 -6.62392400 -4.70885100
H             -10.22193100 -8.53799100 -4.20110300
H                -9.97495000 -9.79116900 -2.05809700
H                -8.21064700 -9.13030600 -0.42272500
H                -0.83989900 -5.70193300 -2.62822000
H                -1.56568100 -8.08688000 -4.45967900
H                -0.44436800 -5.56693200 -2.50850200
H                2.29666000 -6.76859800 -3.29063700
H                -0.24401300 -3.68910200 -1.08315100
H                1.20587700 -2.10010300 0.18053000
H                4.71889800 -4.18293500 -1.23118100
H                3.26901500 -5.77192800 -2.49485800
H                4.41790500 0.24497900 -0.09693600
H                5.24976400 -2.42624700 2.30778300
H                7.73122600 -2.67292400 2.23375000
H                8.91207000 -2.75112100 0.03736800
H                7.61130700 -2.58285000 -2.08480800
H                5.12985300 -2.33617500 -2.01077600
H                1.98112500 -2.64718500 1.99350200
H                0.94955800 -0.81117100 3.33123100
H                3.38656700 2.08092600 1.24101700
H                1.86430600 2.76954700 2.91619100
H                0.31520000 0.40187800 4.16654500
H                1.83124900 3.19210100 3.01292900
H                -0.00760600 4.52809200 5.11119300
H                3.17735800 4.75429500 1.85295000
H                3.88034400 7.11826200 1.47684200
H                1.11480700 8.42618000 4.52865800
H                0.41182200 6.06222200 4.90476600
H                5.03148000 10.46571800 3.31067400
H                1.77837300 11.18089300 1.72450500
H                2.72538100 8.35567500 0.32704000
H                4.45972800 8.88375300 -1.38695300
H                6.47973700 10.20301900 -0.75210900
H                6.76564100 10.99405400 1.59660700
H                0.74731900 13.01692700 3.06237400
H                0.76505200 12.90577900 5.55474800
H                1.81365600 10.95847900 6.70903700
H                2.84470600 9.12245000 5.37117300

log：
#BSUB -q qhpc2
#BSUB -app g09
#BSUB -e %J.err
#BSUB -o %J.out
#BSUB -n 8
#BSUB -R "span[hosts=1]"
g09 SBN-C.gjf

作者
Author: jinnengzhi 时间: 2021-6-7 16:09
g09 执行之前加一个 dos2unix SBN-C.gjf，再试试

作者
Author: baobinghui 时间: 2021-6-7 16:13

jinnengzhi 发表于 2021-6-7 16:09
g09 执行之前加一个 dos2unix SBN-C.gjf，再试试

你的意思是在log文件中加入dos2unix SBN-C.gjf指令吗

作者
Author: liyuanhe211 时间: 2021-6-7 16:23
http://bbs.keinsci.com/thread-4829-1-1.html

作者
Author: jinnengzhi 时间: 2021-6-7 16:26
就是提交脚本你的log

作者
Author: 冰释之川 时间: 2021-6-7 16:28
把 sp关键词去掉

作者
Author: baobinghui 时间: 2021-6-7 16:31

jinnengzhi 发表于 2021-6-7 16:26
就是提交脚本你的log

这步我操作过了，就是通过SSH将脚本提交到系统中

作者
Author: baobinghui 时间: 2021-6-7 16:36

liyuanhe211 发表于 2021-6-7 16:23
http://bbs.keinsci.com/thread-4829-1-1.html

好的谢谢我会好好看看的

作者
Author: wzkchem5 时间: 2021-6-7 16:53

baobinghui 发表于 2021-6-7 09:31
这步我操作过了，就是通过SSH将脚本提交到系统中

他的意思是叫你把dos2unix SBN-C.gjf写到你用来提交任务的那个脚本里
并且必须在调用高斯那行之前

欢迎光临计算化学公社 (http://bbs.keinsci.com/)