标题: 运行newtonx的“结合Gaussian09生成初始条件和光频谱模拟”报错 [打印本页] 作者Author: xhzai 时间: 2025-4-11 10:16 标题: 运行newtonx的“结合Gaussian09生成初始条件和光频谱模拟”报错 我在运行newtonx手册第四节的内容“结合Gaussian09生成初始条件和光频谱模拟”时候报错。
其中报错内容如下：sh: 74: ulimit: bad number
sh: 75: ulimit: bad number
sh: 76: ulimit: bad number
sh: 77: ulimit: bad number
sh: 78: ulimit: bad number
sh: 79: ulimit: bad number
sh: 80: ulimit: bad number
sh: 81: ulimit: Illegal option -u
Error: segmentation violation
rax 0000000000000000, rbx ffffffffffffffff, rcx 000009a772c4553b
rdx 0000000000000000, rsp 00007ffe96b32c48, rbp 00007ffe96b331c0
rsi 000000000000000b, rdi 0000000000017d24, r8 0000000080001000
r9 0000000000000000, r10 000009a772c17980, r11 0000000000000206
r12 0000000000000000, r13 0000000000000000, r14 00007ffe96b33208
r15 00000000000003e6
--- traceback not available
Aborted (core dumped)
Gaussian call failed (run_g09_initcond:).。
然后我检查了我的日志，它提示我有两个问题。
第一个：Starting initqp at Fri Apr 11 09:34:49 AM CST 2025
NACT = 2
NUMAT = 9
FILE_NMODES = freq.out
FILE_GEOM = geom
Initial Q and V (in a.u.) in file ini_qv
SEED = 1234
LINEAR = 0
Molecule is not linear. N. of modes = 21
Finished the reading of normal modes and frequencies
samp_dist was not found. Assuming standart sampling distribution parameters (shift=0, broad=1) in case nact=2 or 3. 这一个问题我并不清楚是不是报错的原因
第二个问题：Energy check was required.
Vertical energy for the equilibrium geometry.
Check vertical excitations with Gaussian 09
---------------------------------------------------------------------------
Starting run_g09_initcond.pl at Fri Apr 11 09:34:49 AM CST 2025
Vertical energies with Gaussian 09
---------------------------------------------------------------------------
Starting . $g09root/g09/bsd/g09.profile;$g09root/g09/g09 gaussian.com at Fri Apr 11 09:34:49 AM CST 2025
ERROR: non 9999 error found in gaussian.log.
The message is: Error termination via Lnk1e in /home/a/g09/l101.exe at Fri Apr 11 09:34:49 2025.
Finished . $g09root/g09/bsd/g09.profile;$g09root/g09/g09 gaussian.com with ERROR at Fri Apr 11 09:34:50 AM CST 2025
---------------------------------------------------------------------------
Finished run_g09_initcond.pl with ERROR at Fri Apr 11 09:34:50 AM CST 2025 这个提示我个人认为是报错的主要原因，但是我并不清楚怎么解决。
0 1
S 0.000000 1.192685 0.000000
C 1.237296 -0.008625 0.000000
C 0.713548 -1.267517 0.000000
C -0.713772 -1.267466 0.000000
C -1.236952 -0.008600 0.000000
H 2.279067 0.280785 0.000000
H 1.319826 -2.165766 0.000000
H -1.320853 -2.165283 0.000000
H -2.278765 0.280547 0.000000 我个人感觉应该是没有问题的