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小木虫论坛-学术科研互动平台 » 计算模拟区 » 量子化学 » Gaussian » 计算ECD出错，请求解决办法 谢谢
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[求助] 计算ECD出错，请求解决办法 谢谢 已有2人参与

计算ecd输出log文件如下错误，请问怎么解决，谢谢
Cannot handle 2e integral symmetry, ISym2E=1.
CISAX:  IP= 16 NPass=  24 NMax=    17.
CISAX will form    17 AO SS matrices at one time.
NMat=    17 NSing=    17.
NMat=    17 NSing=    17.
NMat=    17 NSing=    17.
NMat=    17 NSing=    17.
NMat=    17 NSing=    17.
NMat=    17 NSing=    17.
NMat=    17 NSing=    17.
NMat=    17 NSing=    17.
NMat=    17 NSing=    17.
NMat=    17 NSing=    17.
NMat=    17 NSing=    17.
NMat=    17 NSing=    13.
NMat=    17 NSing=     0.
NMat=    17 NSing=     0.
NMat=    17 NSing=     0.
NMat=    17 NSing=     0.
NMat=    17 NSing=     0.
NMat=    17 NSing=     0.
NMat=    17 NSing=     0.
NMat=    17 NSing=     0.
NMat=    17 NSing=     0.
NMat=    17 NSing=     0.
NMat=    17 NSing=     0.
NMat=     9 NSing=     0.
New state      1 was old state      4
New state      3 was old state      1
New state      4 was old state     10
New state      5 was old state     14
New state      6 was old state     12
New state      7 was old state      3
New state     10 was old state     13
New state     11 was old state      6
New state     12 was old state      5
New state     13 was old state     18
New state     14 was old state      7
New state     15 was old state     28
New state     16 was old state     34
New state     17 was old state     16
New state     18 was old state     15
New state     19 was old state     11
New state     20 was old state     44
New state     21 was old state     26
New state     22 was old state     17
New state     23 was old state     20
New state     24 was old state     19
New state     25 was old state     24
New state     26 was old state     23
New state     27 was old state     22
New state     28 was old state     21
New state     29 was old state     74
New state     30 was old state     46
New state     31 was old state     70
New state     32 was old state     58
New state     33 was old state     25
New state     34 was old state     48
New state     35 was old state     36
New state     36 was old state     69
New state     37 was old state     40
New state     38 was old state     47
New state     40 was old state     35
New state     41 was old state     56
New state     42 was old state     31
New state     43 was old state     30
New state     44 was old state     32
New state     45 was old state     33
New state     46 was old state     29
New state     47 was old state     76
New state     48 was old state     94
New state     49 was old state     72
New state     50 was old state     52
New state     52 was old state     71
New state     53 was old state     42
New state     54 was old state     41
New state     55 was old state     75
New state     56 was old state     37
New state     57 was old state     38
New state     58 was old state     50
New state     59 was old state     57
New state     60 was old state     54
New state     61 was old state     62
New state     62 was old state     53
New state     63 was old state     55
New state     64 was old state     82
New state     65 was old state     49
New state     66 was old state     64
New state     67 was old state     92
New state     68 was old state     63
New state     69 was old state     80
New state     70 was old state     60
New state     71 was old state     59
New state     72 was old state     61
New state     73 was old state    100
New state     74 was old state     68
New state     75 was old state     67
New state     76 was old state     65
New state     77 was old state     88
New state     78 was old state     84
New state     79 was old state     87
New state     80 was old state     66
New state     81 was old state     91
No map to state     82
New state     83 was old state     27
New state     84 was old state     99
No map to state     85
New state     86 was old state     43
New state     87 was old state     86
New state     88 was old state     83
New state     89 was old state     79
New state     90 was old state     96
New state     91 was old state     90
New state     92 was old state     95
New state     93 was old state     45
New state     94 was old state     89
New state     95 was old state     85
New state     96 was old state     77
No map to state     97
No map to state     98
No map to state     99
No map to state    100
Excitation Energies [eV] at current iteration:
Root      1 :     2.000675156810561
Root      2 :     2.486423948603634
Root      3 :     2.505732354568755
Root      4 :     2.646963743047424
Root      5 :     2.821544095583818
Root      6 :     2.921506432996899
Root      7 :     2.941241622424656
Root      8 :     2.951357680764246
Root      9 :     2.991756492856800
Root     10 :     3.195474796355566
Root     11 :     3.212520897663110
Root     12 :     3.232151165835580
Root     13 :     3.351080419103773
Root     14 :     3.706640672191460
Root     15 :     4.026412957468033
Root     16 :     4.156959126597187
Root     17 :     4.245568008814246
Root     18 :     4.247998476739885
Root     19 :     4.265694394232679
Root     20 :     4.274889005620115
Root     21 :     4.344083410308818
Root     22 :     4.548558858705961
Root     23 :     4.597781009680696
Root     24 :     4.602719930344507
Root     25 :     4.664649841171502
Root     26 :     4.714224187672270
Root     27 :     4.773739639223598
Root     28 :     4.816111570747545
Root     29 :     4.819303530478352
Root     30 :     4.852124383000128
Root     31 :     4.971286154038867
Root     32 :     5.005480318407746
Root     33 :     5.093907667691453
Root     34 :     5.128274442914431
Root     35 :     5.148850911248678
Root     36 :     5.180497942542988
Root     37 :     5.191577495894823
Root     38 :     5.207970495958445
Root     39 :     5.245449196994073
Root     40 :     5.261464449266805
Root     41 :     5.276662606600314
Root     42 :     5.293618163331117
Root     43 :     5.328964842948588
Root     44 :     5.333188144616248
Root     45 :     5.339655317795204
Root     46 :     5.346874067345240
Root     47 :     5.505085356804560
Root     48 :     5.511181440838540
Root     49 :     5.528201631680966
Root     50 :     5.545796259393151
Root     51 :     5.559172494344505
Root     52 :     5.577135106115621
Root     53 :     5.577538472533460
Root     54 :     5.594339213589421
Root     55 :     5.604453699949936
Root     56 :     5.631841048930457
Root     57 :     5.644134370021890
Root     58 :     5.663775263617174
Root     59 :     5.678876875116933
Root     60 :     5.692604269616581
Root     61 :     5.700709508973492
Root     62 :     5.717401011691415
Root     63 :     5.782610380048925
Root     64 :     5.811459551696244
Root     65 :     5.825433690753294
Root     66 :     5.833575667904753
Root     67 :     5.841086614685516
Root     68 :     5.852099040797002
Root     69 :     5.891623575000282
Root     70 :     5.903482929774745
Root     71 :     5.905847130429555
Root     72 :     5.910415518230401
Root     73 :     5.917213354893877
Root     74 :     5.967732208522289
Root     75 :     5.967943998585618
Root     76 :     5.986825191580022
Root     77 :     5.995497210957501
Root     78 :     6.006621809752886
Root     79 :     6.034368223852514
Root     80 :     6.042922009801642
Root     81 :     6.054734483840686
Root     82 :     6.071228173438608
Root     83 :     6.089177231541835
Root     84 :     6.108465907686154
Root     85 :     6.124005296621914
Root     86 :     6.142207998848845
Root     87 :     6.171161866588037
Root     88 :     6.178178930771812
Root     89 :     6.190184849612374
Root     90 :     6.190901366871831
Root     91 :     6.192971220569700
Root     92 :     6.201708253049475
Root     93 :     6.254423938914206
Root     94 :     6.288685351740476
Root     95 :     6.306157101676242
Root     96 :     6.307285860040444
Root     97 :     6.311642798782271
Root     98 :     6.313938769988121
Root     99 :     6.320900230269576
Root    100 :     6.321673086392051
Iteration     2 Dimension   600 NMult   600
Cannot handle 2e integral symmetry, ISym2E=1.
CISAX:  IP= 16 NPass=  12 NMax=    17.
CISAX will form    17 AO SS matrices at one time.
NMat=    17 NSing=    17.
NMat=    17 NSing=    17.
NMat=    17 NSing=    17.
NMat=    17 NSing=    17.
NMat=    17 NSing=    17.
NMat=    17 NSing=    13.
NMat=    17 NSing=     0.
NMat=    17 NSing=     0.
NMat=    17 NSing=     0.
NMat=    17 NSing=     0.
NMat=    17 NSing=     0.
NMat=    13 NSing=     0.
Cannot handle 2e integral symmetry, ISym2E=1.
CISAX:  IP= 16 NPass=  12 NMax=    17.
CISAX will form    17 AO SS matrices at one time.
NMat=    17 NSing=    17.
NMat=    17 NSing=    17.
NMat=    17 NSing=    17.
NMat=    17 NSing=    17.
NMat=    17 NSing=    17.
NMat=    17 NSing=    13.
NMat=    17 NSing=     0.
NMat=    17 NSing=     0.
NMat=    17 NSing=     0.
NMat=    17 NSing=     0.
NMat=    17 NSing=     0.
NMat=    13 NSing=     0.
DiagDN has N=   600 LTot=  1832 but NE2=   299 cannot use DSYEVD.
DiagDN has N=   600 LTot=  1832 but NE2=   299 cannot use DSYEVD.
Renormalizing I= 95 Err= 4.89D-03
Renormalizing I= 96 Err= 5.86D-03
Renormalizing I= 97 Err= 3.15D-03
Renormalizing I= 98 Err= 2.88D-03
Renormalizing I= 99 Err= 2.90D-03
Renormalizing I=100 Err= 6.82D-03
Erroneous write. Write -1 instead of 240.
fd = 5
orig len = 240 left = 240
g_write
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Domyallbesttohaveahappylife.
1楼 2015-06-14 18:57:05
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2楼: Originally posted by czyzsu at 2015-06-14 19:44:16
Erroneous write. Write -1 instead of 240.
fd = 5
orig len = 240 left = 240
g_write
-----------------
从以上错误推测估计你的计算要写很大的rwf，需要很多的空间。如果在windows下计算出错，楼主请转到l ...

是在linux 系统下计算的，请问怎么在输入文件里指定足够的空间？谢谢
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Domyallbesttohaveahappylife.
3楼2015-06-14 20:31:03
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czyzsu

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【答案】应助回帖

★ ★
感谢参与，应助指数 +1
gmy1990: 金币+2, 感谢应助 2015-06-16 19:07:57
Erroneous write. Write -1 instead of 240.
fd = 5
orig len = 240 left = 240
g_write
-----------------
从以上错误推测估计你的计算要写很大的rwf，需要很多的空间。如果在windows下计算出错，楼主请转到linux下计算估计就解决这个出错的问题了。如果在linux下出错，那么给rwf文件夹留够足量的空间。
在windows里可以把rwf文件进行设置，比如：%rwf=1.rwf,2gb,2.rwf,2gb,3.rwf,2gb,4.rwf,2gb,5.rwf,-1
Have a fun！
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2楼2015-06-14 19:44:16
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czyzsu

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wangkaibo123: 金币+50, ★★★很有帮助 2015-06-14 22:51:40
gmy1990: 金币+2, 感谢应助 2015-06-16 19:08:11
你看输出文件最后倒数第二行，例如 File lengths (MBytes):  RWF=    426 ，这个RWF文件大小，就可以预知RWF的大小了。
linux下将rwf文件劈裂，%rwf=1.rwf, 2gb, 2.rwf, 2gb, 3.rwf, 2gb, 4.rwf, 2gb, 5.rwf, -1。1~4每个rwf文件2gb，5.rwf文件将写硬盘剩余空间。如果还是不清楚的话，请直接参考G09使用说明书。
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4楼2015-06-14 21:12:33
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4楼: Originally posted by czyzsu at 2015-06-14 21:12:33
你看输出文件最后倒数第二行，例如 File lengths (MBytes):  RWF=    426 ，这个RWF文件大小，就可以预知RWF的大小了。
linux下将rwf文件劈裂，%rwf=1.rwf, 2gb, 2.rwf, 2gb, 3.rwf, 2gb, 4.rwf, 2gb, 5.rwf, -1。 ...

%nprocshared=16
%mem=2GB
#p td=(50-50,nstates=50,root=6) b3lyp/6-31++g(d,p)
scrf=(cpcm,solvent=methanol) geom=connectivity

这是我的输入文件，您看需要加入什么？非常感谢  菜鸟实在不太懂啊 直接加%rwf=1.rwf，2gb 吗？
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Domyallbesttohaveahappylife.
5楼2015-06-14 22:49:56
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