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标题: How to solve segmentation violation error? [打印本页]

作者
Author: Harris 时间: 2021-4-21 21:22
标题: How to solve segmentation violation error?
i tried to calculated excited state optimization but i got an error .
rror: segmentation violation
rax 0000000000000000, rbx ffffffffffffffff, rcx ffffffffffffffff
rdx 0000000000009397, rsp 00007ffd59cc3ea8, rbp 00007ffd59cc4420
rsi 000000000000000b, rdi 0000000000009397, r8  0000000000000020
r9  00002af076b64b10, r10 00007ffd59cc3920, r11 0000000000000202
r12 00007ffd59cc4468, r13 0000000000000000, r14 0000000000000000
r15 00000000000003e6
  /lib64/libpthread.so.0(+0xf630) [0x2af076502630]
  /lib64/libc.so.6(kill+0x7) [0x2af076a47657]
  /public4/home/sc53688/software/g16/l1.exe() [0x4b8975]
  /public4/home/sc53688/software/g16/l1.exe() [0x4f867a]
  /public4/home/sc53688/software/g16/l1.exe() [0x4d56ab]
  /public4/home/sc53688/software/g16/l1.exe() [0x41d5c6]
  /public4/home/sc53688/software/g16/l1.exe() [0x410c4c]
  /public4/home/sc53688/software/g16/l1.exe() [0x40d185]
  /public4/home/sc53688/software/g16/l1.exe() [0x40cbd7]
  /public4/home/sc53688/software/g16/l1.exe() [0x40cb24]
  /lib64/libc.so.6(__libc_start_main+0xf5) [0x2af076a33555]
......................................................................................................
Error termination request processed by link 9999.
Error termination via Lnk1e in /public4/home/sc53688/software/g16/l9999.exe at Sat Apr 10 1
...................................................................................................................................................
can you please help me how to solve this. please

作者
Author: hdhxx123 时间: 2021-4-21 21:42
本帖最后由 hdhxx123 于 2021-4-21 21:53 编辑

link 9999 means the optimization is not converged.Based on your molecules,you have to choose the suitable keywords to make the optimization converges .
you can use one of the following keywords or all of them:
use int=ultrafine to improve the grid numbers(especially when you're using the Minnesota series of Functionals,i.e. M062X);
try different optimization methods:opt=gdiis;
if your molecule is small,try opt=calcall.
or you can change the Confidence radius,opt(maxstep=x,notrust).The Common values of x are 3,4,5.
opt=maxcyc=X(X is proportional to the size( the number) of the system);

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