同样的关键词，换个坐标就报错了，尝试过微调更改一些原子的坐标，希望大佬们看一...

〇66 · 发表于 Post on 2024-6-13 20:16:48

同样的关键词，换个坐标就报错了，尝试过微调更改一些原子的坐标，希望大佬们看一看，万分感谢！

报错信息：
Error: segmentation violation
rax 0000000000000000, rbx ffffffffffffffff, rcx ffffffffffffffff
rdx 0000000000033381, rsp 00007ffdd2a58468, rbp 00007ffdd2a589e0
rsi 000000000000000b, rdi 0000000000033381, r8  0000000000000020
r9  00002b17db856d80, r10 00007ffdd2a57ee0, r11 0000000000000202
r12 00007ffdd2a58a28, r13 0000000000000000, r14 0000000000000000
r15 00000000000003e6
  /lib64/libpthread.so.0(+0xf5d0) [0x2b17db1f55d0]
  /lib64/libc.so.6(kill+0x7) [0x2b17db73a4d7]
  /public/home/acgcwoz92l/software/g16/l101.exe() [0x4927f0]
  /public/home/acgcwoz92l/software/g16/l101.exe() [0x4a9f81]
  /public/home/acgcwoz92l/software/g16/l101.exe() [0x4d09a1]
  /public/home/acgcwoz92l/software/g16/l101.exe() [0x4c4339]
  /public/home/acgcwoz92l/software/g16/l101.exe() [0x42089d]
  /public/home/acgcwoz92l/software/g16/l101.exe() [0x406e4b]
  /public/home/acgcwoz92l/software/g16/l101.exe() [0x4038e0]
  /public/home/acgcwoz92l/software/g16/l101.exe() [0x40381d]
  /lib64/libc.so.6(__libc_start_main+0xf5) [0x2b17db7263d5]
  /public/home/acgcwoz92l/software/g16/l101.exe(sched_setaffinity+0xa1) [0x403729]

输入文件：
%nprocshared=64
%mem=96GB
%chk=NTPKCCRHPX.chk
# opt freq b3lyp/6-311+g(d) geom=connectivity

NTPKCCRHPX

0 1
C                -2.32227554 -3.86005193 -0.00013900
C                -0.89701354 -3.86005193 -0.00013900
C                -0.21443554 -2.62780093 -0.00013900
C                -0.95086254 -1.40301993 0.00003700
C                -2.35931054 -1.42803193 -0.00007600
C                -3.02769054 -2.68685693 -0.00013600
C                1.21445646 -2.60242693 -0.00009100
C                -0.25838554 -0.15287793 0.00040500
C                1.17051146 -0.12749293 0.00079900
C                1.90693246 -1.35227193 0.00050900
C                1.85306146 1.10476307 0.00154000
C                1.09706246 2.31300207 0.00169300
C                -0.27166454 2.28869307 0.00115200
C                -0.98427854 1.05436907 0.00061600
C                -2.40864154 1.00378607 0.00030600
C                -3.07195554 -0.19372693 0.00000000
H                -2.96477854 1.95372307 0.00037500
H                -2.84434254 -4.82913293 -0.00014500
H                -4.12842654 -2.69351093 -0.00013400
H                1.64167046 3.26959807 0.00220500
C                -0.14103254 -5.06829893 -0.00032200
C                1.22771346 -5.04398793 -0.00066200
C                1.94033646 -3.80966493 -0.00051700
H                1.80593846 -5.98064593 -0.00090100
C                3.36470246 -3.75907893 -0.00048400
C                4.02801746 -2.56156693 0.00036000
C                3.31536946 -1.32726893 0.00091700
H                3.92083446 -4.70900993 -0.00098100
C                3.27832346 1.10476807 0.00233300
C                3.98374646 -0.06843193 0.00192500
O                5.45739668 -2.51943696 0.00068478
H                5.80437315 -3.41453836 -0.00021642
C                5.52371795 -0.05908220 0.00255037
C                6.42038224 1.01849422 0.00354386
N                6.25759280 -1.24168353 0.00212868
C                7.74527711 0.46757720 0.00356608
H                6.16173111 2.07201934 0.00408483
C                7.61357427 -0.92797168 0.00268950
H                5.87982836 -2.15053839 0.00126270
H                8.67466524 1.02710347 0.00417700
H                8.37720288 -1.70474339 0.00252344
C                4.00869758 2.46055258 0.00374181
C                4.34235642 3.07435850 -1.20389452
C                4.33655968 3.07495261 1.21228108
C                5.00432800 4.30196364 -1.20289517
H                4.08442113 2.58935077 -2.15651127
C                4.99785621 4.30340506 1.21345180
H                4.07350099 2.59140261 2.16417842
C                5.33188852 4.91689571 0.00614544
H                5.26791229 4.78553208 -2.15472572
H                5.25586817 4.78779398 2.16648455
O                6.01054192 6.17559705 0.00684483
C                -1.08063911 3.59909764 0.00117858
O                -2.33862933 3.56698998 0.00067880
O                -0.39995917 4.85670428 0.00177324
H                -1.04326420 5.56927609 0.00152884
C                -4.61128720 -0.23909204 -0.00021125
C                -5.32148499 -0.25890070 -1.20198841
C                -5.32222357 -0.25969469 1.20099466
C                -6.72687313 -0.29912430 -1.15127399
H                -4.80146376 -0.24388147 -2.16827072
C                -6.72764922 -0.29973490 1.14883845
H                -4.80320166 -0.24515459 2.16783021
N                -7.42882638 -0.31949226 -0.00157450
H                -7.32601780 -0.31599384 -2.07909175
H                -7.32770701 -0.31721027 2.07614382
C                -0.90291638 -6.40663111 -0.00020308
H                -1.51608460 -6.46790079 0.87453731
H                -1.51935236 -6.46619578 -0.87276181
C                0.10491088 -7.57105160 -0.00322414
O                -0.30262828 -8.76163229 -0.00341551
O                1.50868123 -7.29843091 -0.00582084
C                2.23424883 -8.53068142 -0.00903704
H                1.98274206 -9.09495615 0.86459810
H                1.97839257 -9.09295671 -0.88269835
H                3.28451889 -8.32616458 -0.01141741

zjxitcc · 发表于 Post on 2024-6-13 20:22:28

你需要给出Gaussian输出文件最后几十行的报错信息。segmentation violation这个没用。

〇66 · 发表于 Post on 2024-6-13 21:37:42

zjxitcc 发表于 2024-6-13 20:22
你需要给出Gaussian输出文件最后几十行的报错信息。segmentation violation这个没用。

我是用服务器跑的，好像只有这一个报错信息文件

Dempey · 发表于 Post on 2024-6-13 22:41:21

如果你贴的输入文件内容只有这么多的话，那你的任务报错是因为你给的关键词“geom=connectivity”要求在坐标结束后要有键连信息，而你的输入文件没有相关信息。
只需把这个关键词删去就可以了，但你的自旋多重度貌似设置的不正确

xsc6 · 发表于 Post on 2024-6-14 00:42:51

〇66 发表于 2024-6-13 21:37
我是用服务器跑的，好像只有这一个报错信息文件

至少有输出文件看最后几行

sobereva · 发表于 Post on 2024-6-14 01:29:33

直接上传完整的输入、输出文件
如果连输出文件都不知道是什么的话，好好看下文了解最基本的常识
Gaussian的安装方法及运行时的相关问题
http://sobereva.com/439（http://bbs.keinsci.com/thread-10814-1-1.html）

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[Gaussian/gview] 同样的关键词，换个坐标就报错了，尝试过微调更改一些原子的坐标，希望大佬们看一...