计算化学公社

标题: 高斯几何优化出现Error: segmentation violation报错问题请教 [打印本页]

作者
Author: dayu8278 时间: 2024-1-29 16:54
标题: 高斯几何优化出现Error: segmentation violation报错问题请教

各位老师好！

在利用MCPB.py优化蛋白结构时，执行命令：
g16 < KA_Cu_small_opt.com > KA_Cu_small_opt.log

其中KA_Cu_small_opt.com文件内容为：

%Chk=KA_Cu_small_opt.chk
%Mem=30000MB
%NProcShared=8
# B3LYP/6-31G* Geom=PrintInputOrient Integral=(Grid=UltraFine) Opt

CLR

2  2
H       -4.360 23.869 23.336
C       -5.211 24.547 23.266
H       -4.845 25.559 23.438
H       -5.662 24.502 22.275
C       -6.254 24.219 24.328
O       -7.012 23.250 24.188
N       -5.680 24.000 25.688
H       -4.841 24.017 25.877
C       -6.566 23.734 26.812
H       -7.488 23.304 26.422
C       -5.918 22.734 27.766
H       -6.022 21.834 27.420
H       -4.965 22.906 27.827
O       -6.512 22.828 29.062
H       -6.086 22.190 29.639
H       -6.827 24.652 27.338
N       -8.156 25.391 27.641
H       -8.757 24.934 27.229
C       -8.789 26.500 28.344
H       -8.483 27.417 27.840
H       -9.875 26.422 28.299
H       -8.460 26.556 29.382
H       -7.480 18.853 25.115
C       -8.094 18.422 25.906
H       -8.934 17.911 25.436
H       -7.523 17.697 26.486
C       -8.641 19.516 26.828
O       -8.016 20.562 27.000
N       -9.977 19.547 27.172
H       -10.497 18.965 26.811
C       -10.766 20.391 28.062
H       -10.511 21.426 27.833
H       -11.833 20.246 27.895
H       -10.527 20.202 29.108
C       -7.747 22.845 27.021

运行报错：

Error: segmentation violation
rax 0000000000000000, rbx ffffffffffffffff, rcx 0000150d1bc4275b
rdx 0000000000000000, rsp 00007ffdc019f608, rbp 00007ffdc019fb80
rsi 000000000000000b, rdi 000000000009f50f, r8  00001505c8aff000
r9  0000000000000401, r10 0000150d1bc12f60, r11 0000000000000202
r12 00007ffdc019fbc8, r13 0000000000000000, r14 0000000000000000
r15 00000000000003e6
  /lib/x86_64-linux-gnu/libc.so.6(+0x42520) [0x150d1bc42520]
  /lib/x86_64-linux-gnu/libc.so.6(kill+0xb) [0x150d1bc4275b]
  /home/zyyang/Software/Gaussian/g16/l502.exe() [0x4747c5]
  /home/zyyang/Software/Gaussian/g16/l502.exe() [0x499bda]
  /home/zyyang/Software/Gaussian/g16/l502.exe() [0x51679b]
  /home/zyyang/Software/Gaussian/g16/l502.exe() [0x4f58bf]
  /home/zyyang/Software/Gaussian/g16/l502.exe() [0x41df52]
  /home/zyyang/Software/Gaussian/g16/l502.exe() [0x412b1b]
  /home/zyyang/Software/Gaussian/g16/l502.exe() [0x412a24]
  /lib/x86_64-linux-gnu/libc.so.6(+0x29d90) [0x150d1bc29d90]
  /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x80) [0x150d1bc29e40]
  /home/zyyang/Software/Gaussian/g16/l502.exe() [0x40d169]
Aborted (core dumped)

检查log文件最后写着：

Convergence criterion not met.
SCF Done:  E(UB3LYP) =  -743.979016833    A.U. after  129 cycles
NFock=128  Conv=0.19D-03    -V/T= 2.0088
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S2>= 0.7586 S= 0.5043
<L.S>=  0.00000000000
Annihilation of the first spin contaminant:S2 before annihilation    0.7586, after    0.7501
Convergence failure -- run terminated.
Error termination via Lnk1e in /home/zyyang/Software/Gaussian/g16/l502.exe at Mon Jan 29 16:45:01 2024.
Job cpu time:    0 days  3 hours  1 minutes 19.0 seconds.
Elapsed time:    0 days  0 hours 22 minutes 43.2 seconds.
File lengths (MBytes):  RWF=    84 Int=    0 D2E=    0 Chk=    9 Scr=    1

请教各位老师如何解决，谢谢！

作者
Author: 博鳌包 时间: 2024-1-29 20:13
scf不收敛，看卢老师帖子 http://sobereva.com/61

作者
Author: 博鳌包 时间: 2024-1-29 20:19

博鳌包发表于 2024-1-29 20:13
scf不收敛，看卢老师帖子 http://sobereva.com/61

而且你给的这个坐标是不全吗，结构就有问题，电荷和自旋多重度就更不用说了

欢迎光临计算化学公社 (http://bbs.keinsci.com/)