标题: 求助molclus调用高斯进行结构优化出现报错 [打印本页] 作者Author: yangna11 时间: 2025-9-19 08:41 标题: 求助molclus调用高斯进行结构优化出现报错 目前在做结构优化，采用molclus调用高斯进行结构优化，老是出现报错，不知道什么原因
.out文件: This Gaussian task did not perform geometry optimization at all! Please check if you omitted "opt" keyword or there is any problem in the template file
Press ENTER button to exit program
但是我的高斯输入文件里有opt关键词，为什么出现错误
以下是我的高斯输入文件头部
%nproc=32
%mem=128GB
#opt=(gdiis,maxstep=2,notrust) freq b3lyp/6-31g(d,p) em=gd3bj int=ultrafine nosymm
.err文件
Error: segmentation violation
rax 0000000000000000, rbx ffffffffffffffff, rcx ffffffffffffffff
rdx 0000000000007eb6, rsp 00007ffd34ced048, rbp 00007ffd34ced5c0
rsi 000000000000000b, rdi 0000000000007eb6, r8 0000000000000020
r9 00002b3c039af470, r10 00007ffd34cecaa0, r11 0000000000000206
r12 00007ffd34ced608, r13 0000000000000000, r14 0000000000000000
r15 00000000000003e6
/lib64/libpthread.so.0(+0xf6d0) [0x2b3c0334d6d0]
/lib64/libc.so.6(kill+0x7) [0x2b3c03892547]
/home/lisheng/gaussian//g16/l101.exe() [0x4e93f9]
/home/lisheng/gaussian//g16/l101.exe() [0x501c1a]
/home/lisheng/gaussian//g16/l101.exe() [0x52c8ac]
/home/lisheng/gaussian//g16/l101.exe() [0x513396]
/home/lisheng/gaussian//g16/l101.exe() [0x512bfc]
/home/lisheng/gaussian//g16/l101.exe() [0x5c85b3]
/home/lisheng/gaussian//g16/l101.exe() [0x5614f5]
/home/lisheng/gaussian//g16/l101.exe() [0x458df9]
/home/lisheng/gaussian//g16/l101.exe() [0x4535ec]
/home/lisheng/gaussian//g16/l101.exe() [0x450beb]
/home/lisheng/gaussian//g16/l101.exe() [0x450af4]
/lib64/libc.so.6(__libc_start_main+0xf5) [0x2b3c0387e445]
/home/lisheng/gaussian//g16/l101.exe() [0x4509e9]
forrtl: severe (24): end-of-file during read, unit -4, file /proc/32434/fd/0
Image PC Routine Line Source
molclus 000000000041DBEB Unknown Unknown Unknown
molclus 0000000000449368 Unknown Unknown Unknown
molclus 00000000004125E8 Unknown Unknown Unknown
molclus 000000000040EF94 Unknown Unknown Unknown
molclus 0000000000404422 Unknown Unknown Unknown
libc-2.17.so 00002AD0FFD11445 __libc_start_main Unknown Unknown
molclus 0000000000404329 Unknown Unknown
.out文件
Molclus: A flexible program for searching cluster configurations and molecular conformations
Molclus official website: http://www.keinsci.com/research/molclus.html
Developed by Tian Lu (sobereva@sina.com) Last update: 2023-Aug-23
Beijing Kein Research Center for Natural Sciences (http://www.keinsci.com)
P-L-E-A-S-E properly cite this code as mentioned in the official site
Inputted trajectory file: traj.xyz
Loading basic information from the inputted trajectory file ...
There are totally 26 geometries in the inputted trajectory file
Setting file: settings.ini
Loading setting file ...
Program to be invoked: Gaussian
Task: Optimization + Frequency
Totally 6 frames in the inputted trajectory file will be proceeded
Cleaning old output and temporary files...
Deleting gauSP*
All Gaussian temporary files in current folder have been cleaned
*** Configuration 1 ***
Current date: 2025-09-18 Time: 17:31:06
Loading geometry 7 from the inputted trajectory file
Generating gau.gjf...
Running Gaussian: "g16" < gau.gjf > gau.out
Error: This Gaussian task did not perform geometry optimization at all! Please check if you omitted "opt" keyword or there is any problem in the template file
Press ENTER button to exit program