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babyhouse

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[交流] 【讨论】一个百思不解的问题

MaxDisk 关键字指定临时数据可用的磁盘空间rwf 是临时读写文件的占用空间是不是rwf在maxdisk里包括着但为啥么-MaxDisk- 2000mb 而rwf文件可分割： %rwf=1,1990MB,2,19990MB,.... 岂不是比MaxDisk- 2000mb 大好多了请高手解释一下或者是我这事隔概念性错误的问题

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1楼2009-07-29 21:10:46

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Originally posted by neweroica at 2009-7-30 19:42:

这是正常的，不影响计算，与磁盘空间无关。大概你是做MP2的振动频率分析吧，“不动”是因为非常耗时。需要极其耐心的等待。

Entering Link 1 = d:\program files\Gaussian03\l1.exe PID=    3676.

Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc.
               All Rights Reserved.

This is the Gaussian(R) 03 program.  It is based on the
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 DFARS:

                  RESTRICTED RIGHTS LEGEND

Use, duplication or disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c)(1)(ii) of the
Rights in Technical Data and Computer Software clause at DFARS
252.227-7013.

Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA

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 subparagraph (c) of the
Commercial Computer Software - Restricted Rights clause at FAR
52.227-19.

Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA


---------------------------------------------------------------
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 03, Revision B.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven,
K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi,
V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega,
G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota,
R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao,
H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross,
C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev,
A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala,
K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg,
V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain,
O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari,
J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford,
J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz,
I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,
C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,
B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople,
Gaussian, Inc., Pittsburgh PA, 2003.

*********************************************
Gaussian 03:  x86-Win32-G03RevB.01 3-Mar-2003
               28-Jul-2009
*********************************************
%Chk=graphene2.chk
%mem=1000mb
Default route:  MaxDisk=2000MB
------------------------
#P RHF/6-31G* freq=raman
------------------------
1/10=4,30=1,38=1/1,3;
2/17=6,18=5,40=1/2;
3/5=1,6=6,7=1,11=1,16=1,25=1,30=1/1,2,3;
4/7=1/1;
5/5=2,38=5/2;
8/6=4,10=90,11=11,27=262144000/1;
10/13=10/2;
11/6=2,8=1,9=11,15=111,16=1/1,2,10;
10/6=1/2;
6/7=2,8=2,9=2,10=2,18=1,28=1/1;
7/8=1,10=1,25=1/1,2,3,16;
1/10=4,30=1/3;
99//99;
Leave Link 1 at Tue Jul 28 11:25:33 2009, MaxMem=  131072000 cpu:    0.0
(Enter d:\program files\Gaussian03\l101.exe)
--------
graphene
--------
Symbolic Z-matrix:
Charge =  0 Multiplicity = 1
C                   0 -1.71919 5.82604 0.00001
C                   0 -0.63241 6.72204 0.
C                   0 -3.03029 6.26968 0.00001
C                   0    0.67072 6.27855 0.
C                   0    2.27687 4.41371  0.
C                   0    0.94249 4.87098 0.
C                   0 -0.12641 3.9508 0.
C                   0 -4.11186 5.3773 0.00001
C                   0 -1.73991  -0.69152 0.
C                   0 -1.4534 4.41164 0.
C                   0 -8.87504 4.5414 0.00004
C                   0 -5.42803 5.8278 0.00002
C                   0 -3.85919 3.96289 0.00001
C                   0 -2.52475 3.49419 0.
C                   0 -6.50064 4.94357 0.00002
C                   0 -1.77022  -7.18452 0.00001
C                   0    2.55153 3.00531  0.
C                   0 -7.84158 5.41786 0.00003
C                   0 -6.2609 3.53859 0.00001
C                   0 -4.93085 3.05664 0.00001
C                   0    0.66463  -0.22926  0.
C                   0    1.73991 0.69152  -0.00001
C                   0 -8.63851 3.15236 0.00003
C                   0 -7.36391 2.63665 0.00001
C                   0    3.08187 0.23019  -0.00001
C                   0    3.05564 6.74581  0.
C                   0    4.9516 3.48354  0.
C                   0    1.47411 2.0825 0.
C                   0    0.13921 2.54686 0.
C                   0 -2.26449 2.09833 0.
C                   0 -0.93241 1.63307 0.
C                   0 -4.66659 1.64513 0.00001
C                   0 -3.34978 1.18074 0.00001
C                   0 -7.85626  -1.09789  -0.00002
C                   0 -5.75612 0.72067 0.
C                   0 -7.08965 1.19134 0.
C                   0 -2.27687  -4.41371 0.00001
C                   0 -0.94249  -4.87098 0.
C                   0 -0.66463 0.22926 0.
C                   0 -7.03566  -5.34234 0.00003
C                   0 -3.08187  -0.23019 0.
C                   0 -4.14186  -1.14341 0.00001
C                   0 -5.49276  -0.67532 0.
C                   0 -6.56378  -1.5982 0.
C                   0    3.87359 2.54696  0.
C                   0    8.63851  -3.15236  -0.00004
C                   0 -8.11055 0.25593  -0.00002
C                   0    7.36391  -2.63665  -0.00002
C                   0    2.26449  -2.09833  -0.00001
C                   0 -1.47411  -2.0825 0.
C                   0    3.34978  -1.18074  -0.00001
C                   0    2.52475  -3.49419  -0.00001
C                   0    0.93241  -1.63307  0.
C                   0 -0.13921  -2.54686  0.
C                   0 -3.87359  -2.54696 0.
C                   0 -2.55153  -3.00531 0.
C                   0 -6.2912 -3.03769 0.00001
C                   0 -4.9516 -3.48354 0.00001
C                   0    3.85919  -3.96289  -0.00001
C                   0    1.4534 -4.41164  -0.00001
C                   0    0.12641  -3.9508 0.
C                   0 -3.33315  -5.33279 0.00001
C                   0 -4.67311  -4.87376 0.00001
C                   0 -5.73558  -5.80889 0.00002
C                   0    5.49276 0.67532  -0.00001
C                   0    5.75612  -0.72067  -0.00001
C                   0 -7.30701  -3.98688 0.00002
C                   0    4.93085  -3.05664  -0.00001
C                   0    4.11186  -5.3773 -0.00001
C                   0    6.2609 -3.53859  -0.00002
C                   0    3.03029  -6.26968  -0.00001
C                   0    1.71919  -5.82604  -0.00001
C                   0    4.66659  -1.64513  -0.00001
C                   0    0.63241  -6.72204 0.
C                   0 -0.67072  -6.27855 0.
C                   0    6.50064  -4.94357  -0.00003
C                   0 -3.05564  -6.74581 0.00001
C                   0 -4.17622  -7.66793 0.00002
C                   0    7.85626 1.09789 0.00002
C                   0    4.14186 1.14341  -0.00001
C                   0 -5.4344 -7.22572 0.00003
C                   0    5.42803  -5.8278 -0.00002
C                   0    6.56378 1.5982 0.
C                   0    4.67311 4.87376  0.
C                   0    7.03566 5.34234  -0.00001
C                   0    3.33315 5.33279  0.
C                   0    4.17622 7.66793  0.
C                   0    1.77022 7.18452 0.
C                   0    5.73558 5.80889  -0.00001
C                   0    5.4344 7.22572  -0.00001
C                   0    7.30701 3.98688  -0.00001
C                   0    6.2912 3.03769  0.
C                   0    8.11055  -0.25593 0.00001
C                   0    7.08965  -1.19134  -0.00001
C                   0    8.87504  -4.5414 -0.00005
C                   0    7.84158  -5.41786  -0.00004
H                   0 -0.83265 7.77881 0.
H                   0 -3.22895 7.32665 0.00001
H                   0 -9.88973 4.89712 0.00005
H                   0 -5.62029 6.88606 0.00002
H                   0 -1.56386  -8.24038 0.00001
H                   0 -8.01709 6.47871 0.00003
H                   0 -9.49255 2.50552 0.00004
H                   0 -8.69826  -1.75988  -0.00004
H                   0 -7.85117  -6.04392 0.00004
H                   0    9.49255  -2.50552  -0.00005
H                   0 -9.13546 0.56788  -0.00004
H                   0 -8.33465  -3.68476 0.00003
H                   0    3.22895  -7.32665  -0.00001
H                   0    0.83265  -7.77881 0.
H                   0 -3.96284  -8.722    0.00002
H                   0    8.69826 1.75987 0.00004
H                   0 -6.2587 -7.91679 0.00003
H                   0    5.62029  -6.88606  -0.00003
H                   0    7.85117 6.04392  -0.00002
H                   0    3.96284 8.722 0.
H                   0    1.56386 8.24038 0.
H                   0    6.2587 7.91679  -0.00001
H                   0    8.33465 3.68476  -0.00002
H                   0    9.13546  -0.56788 0.00003
H                   0    9.88973  -4.89712  -0.00006
H                   0    8.01709  -6.47871  -0.00005

                  SCF Done:  E(RHF) =  -3651.09749148    A.U. after 31 cycles
         Convg  = 0.8443D-09          -V/T =  2.0009
         S**2 = 0.0000
KE= 3.647845590430D+03 PE=-3.964632065683D+04 EE= 1.677543707164D+04
Leave Link  502 at Tue Jul 28 19:11:42 2009, MaxMem=  131072000 cpu: 27861.0
(Enter d:\program files\Gaussian03\l801.exe)
Range of M.O.s used for correlation:    1  1492
NBasis=  1492 NAE= 301 NBE= 301 NFC=    0 NFV=    0
NROrb= 1492 NOA= 301 NOB= 301 NVA=  1191 NVB=  1191

**** Warning!!: The largest alpha MO coefficient is  0.26998453D+02

**** Warning!!: The smallest alpha delta epsilon is  0.61674823D-01

Leave Link  801 at Tue Jul 28 19:11:46 2009, MaxMem=  131072000 cpu:    0.0
这事输出文件每次到这两天不动我就关了我在论坛上看也没看出啥结果也有人出现过这样的问题那我就等等看吧

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7楼2009-07-31 08:35:29

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hairan

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担心是完全正确的，应该是maxdisk的容量比分割文件的总容量大一些才对。

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据权威报纸调查，84%的青少年犯罪者有玩电子游戏的经历，故应该禁止经营电子游戏。据我们所知，100%的青少年犯罪者有穿鞋的经历，故制鞋厂应该停业。

2楼2009-07-29 22:48:09

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应该没有影响。大多数计算会根据MaxDisk数值动态调整磁盘使用空间（往往会以牺牲机时为代价），而还有些计算则是不受MaxDisk约束的。

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Simpler, stronger, more tolerant

3楼2009-07-30 00:06:39

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楼上的我最近在在算石墨烯的红外和拉曼maxdisk=15oomb rwf=1,2gb,2,2gb 可是老出现下列情况不只是为啥
warning!the largest alpha MOconefficient is 0.26998453D+02
warning!the smallest alpha delta epsilion is 0.61674823D-01
一直就不动了两次都是一样的不知道咋弄啊

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4楼2009-07-30 08:55:57

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