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lsq_phi

木虫 (著名写手)

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[交流] 【求助】【求助】输出出错

新手求解：哪位能帮我看一下是什么问题？是计算机内存不够么？（前面有一步构型优化）分子是2-氰基呋喃。谢谢！

--------------------------------------------------
# B3LYP/6-311++g(3df,3pd) geom=allcheck guess=read
--------------------------------------------------

Warning!  SCF SP cutoffs with diffuse functions may be unreliable.
Consider SCF=Tight

1/29=7,38=1/1;
2/40=1/2;
3/5=4,6=6,7=1616,11=2,16=1,25=1,30=1,74=-5/1,2,3;
4/5=1/1;
5/5=2,32=1,38=6/2;
6/7=2,8=2,9=2,10=2,28=1/1;
99/5=1,9=1/99;
FileIO operation on non-existent file.
FileIO: IOper= 2 IFilNo(1)=-20502 Len=       50 IPos=    20000 Q=       21128544

dumping /fiocom/, unit = 1 NFiles = 14 SizExt = 524288 WInBlk =    512
               defal = T LstWrd =    826880 FType=2 FMxFil=10000

Number          0       501       502       598       989       991       992       993
Base       385536    303104    310784    333312    304128    307200    306688    302592
End       826880    304104    332834    333314    306628    310481    306693    302692
End1       826880    304128    333312    333824    306688    310784    307200    303104
Wr Pntr    385536    303104    310784    333312    304128    307200    306688    302592
Rd Pntr    385536    303104    310784    333312    304128    310481    306693    302692
Length    441344    1000    22050       2    2500    3281       5       100

Number       994       995       996       997       998       999
Base       20480    302080    21504    22016    20992    333824
End       20510    302090    21604    302022    21042    385076
End1       20992    302592    22016    302080    21504    385536
Wr Pntr    20480    302080    21504    22016    20992    333824
Rd Pntr    20510    302090    21604    302022    21042    335076
Length       30       10       100    280006       50    51252

dumping /fiocom/, unit = 2 NFiles =    1 SizExt =       0 WInBlk =    512
               defal = F LstWrd =    66048 FType=2 FMxFil=10000

Number          0
Base       20480
End       66048
End1       66048
Wr Pntr    20480
Rd Pntr    20480
Length    45568

dumping /fiocom/, unit = 3 NFiles =    1 SizExt = 524288 WInBlk =    512
               defal = T LstWrd =    66048 FType=2 FMxFil=10000

Number          0
Base       20480
End       66048
End1       66048
Wr Pntr    20480
Rd Pntr    20480
Length    45568
Error termination in NtrErr:
NtrErr Called from FileIO.

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1楼 2009-07-22 18:47:19

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

yjcmwgk

禁虫 (文坛精英)

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小木虫(金币+0.5):给个红包，谢谢回帖交流
lei0736(金币+4,VIP+0):谢谢 7-27 10:09

对了，你是不是在命令行中用了restart了？

下面是gaussian官网的论坛的帖子

Quote:
Error termination in NtrErr:
NtrErr Called from FileIO.

This could mean various things, I had it once when I tried an invalid calculation but it could also mean that you're out of disk space (i.e. check wether you have a disk quota on the machine and where it puts its temporary files).
Maybe you also want a bit more options with your command. At least add the word "Test" behind it, so that all the data on the calculation will not be stored. also a "maxcyc" keyword will help you contain your calculation if it decides to run out of hand. A good book to start with is "Exploring chemistry with electronic structure models" by James B. Foresman and Aeleen Frisch (Gaussian inc.) You may also want to check the gaussian site itself, since it contains an extensive help on how to correctly use commands.

你应该提供更多信息来让大家帮你，比如输入文件的全文