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nnipp

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专业: 理论和计算化学

[求助] 频率续算出错

计算频率中断，保留了rwf(a.rwf,b.rwf)和chk(my.chk)文件。但是rwf文件较大被分割成2个文件：a.rwf,b.rwf

输入如下：
%rwf=a.rwf,b.rwf
%chk=my.chk
#P Restart

输出如下：

Entering Gaussian System, Link 0=g09
Input=96T-MEE-FS-sf.gjf
Output=96T-MEE-FS-sf.log
Initial command:
/home_soft/soft/x86_64/apps/CompChem/g09/l1.exe ./Gau-27823.inp -scrdir=./
Default is to use a total of 4 processors:
                              4 via shared-memory
                              1 via Linda
Entering Link 1 = /home_soft/soft/x86_64/apps/CompChem/g09/l1.exe PID=    27824.

Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011,
         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 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
            15-Feb-2012
******************************************
%rwf=a.rwf,b.rwf
Error converting string"             b.rwf" to an integer.
Input conversion error in IntKMC.
Error termination via Lnk1e in /home_soft/soft/x86_64/apps/CompChem/g09/l1.exe at Wed Feb 15 11:29:16 2012.
Job cpu time:  0 days  0 hours  0 minutes  0.0 seconds.
File lengths (MBytes):  RWF=    0 Int=    0 D2E=    0 Chk=    0 Scr=    0

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功不唐捐

1楼2012-02-15 11:30:46

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zhangmt

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【答案】应助回帖

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感谢参与，应助指数 +1
nnipp(金币+20): ★★★★★最佳答案非常感谢 2012-03-02 16:39:13

仔细看Gaussian用户手册，G03中文版的18页，G09英文版的24页。那个rwf的写法应该类似于：
%rwf=a.rwf,4GB,b.rwf,800MB
之类的。从错误输出“Error converting string" b.rwf" to an integer”也能猜出来。。
另，5楼说的对，linux下面不需要分隔——除非你的硬盘不是linux分区，比如windows下虚拟的linux操作系统。或者你的用户被管理员强制限制了读写文件的大小。
同时，对于我们平时用的HF、DFT等等的频率分析都是用解析方法做频率分析的，此时restart是没用的。只有数值方法做频率分析时，比如CI/CCSDT之类的才起作用。
还有做restart时，原来的任务命令行需要保留，不能化简成#p restart