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标题: 求助进行IRC时只向反应物方向走一个点 [打印本页]

作者
Author: 起个名字特难丶 时间: 2024-2-20 19:19
标题: 求助进行IRC时只向反应物方向走一个点
本帖最后由起个名字特难丶于 2024-2-21 12:28 编辑

第1个点：
(, 下载次数 Times of downloads: 15)
第40个点：
(, 下载次数 Times of downloads: 16)
第68个点：
(, 下载次数 Times of downloads: 12)
这是IRC图像 (, 下载次数 Times of downloads: 15)

过渡态寻找关键词：# opt=(calcfc,ts,noeigen,tight) freq 6-31+g(d,p) m062x int=ultrafine
IRC的关键词：# IRC=(calcfc,maxpoints=200,recalc=3) 6-31+g(d,p) int=ultrafine m062x
向产物方向走了67个点，但是向反应物方向只走了1个点，一共有69个点，程序正常结束，打开文件没有报错
我又尝试增大步长，设置stepsize=20，跑完后程序报错
求助各位老师如何解决，谢谢

报错提示：
Cartesian Forces:  Max    0.001847950 RMS    0.000502314
IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
Error in corrector energy =       -0.0000918660
Magnitude of corrector gradient =    0.0017085468
Magnitude of analytic gradient =    0.0055025758
Magnitude of difference =          0.0052387229
Angle between gradients (degrees)= 72.1830
Pt 26 Step number  20 out of a maximum of  20
Modified Bulirsch-Stoer Extrapolation Cycles:
EPS = 0.000010000000000
   PEZero:  N= 2 I= 1 D=  2.41D-03 Err=  6.09D-02
   PEZero:  N= 3 I= 2 D=  2.41D-03 Err=  1.07D-01
   PEZero:  N= 3 I= 1 D=  4.81D-03 Err=  9.93D-02
   PEZero:  N= 4 I= 3 D=  1.20D-03 Err=  1.06D-01
   PEZero:  N= 4 I= 2 D=  3.61D-03 Err=  3.46D-02
   PEZero:  N= 4 I= 1 D=  6.02D-03 Err=  2.00D-02
   PEZero:  N= 5 I= 4 D=  1.20D-03 Err=  6.01D-05
   PEZero:  N= 5 I= 3 D=  2.41D-03 Err=  1.06D-01
   PEZero:  N= 6 I= 5 D=  6.02D-04 Err=  4.50D-05
   PEZero:  N= 6 I= 4 D=  1.81D-03 Err=  1.49D-07
   PEZero:  N= 6 I= 3 D=  3.01D-03 Err=  2.08D-02
Maximum DWI energy std dev =  0.000038723 at pt -1
Maximum DWI gradient std dev =  1.197914597 at pt 135
CORRECTOR INTEGRATION CONVERGENCE:
Recorrection delta-x convergence threshold: 0.010000
Delta-x Convergence NOT Met
Maximum number of corrector steps exceded.
Error termination via Lnk1e in /home/gaussian/software/g16/l123.exe at Tue Feb 20 04:38:44 2024.
Job cpu time:    8 days  0 hours 52 minutes 10.4 seconds.
Elapsed time:    0 days  3 hours  1 minutes 36.8 seconds.
File lengths (MBytes):  RWF= 644 Int=    0 D2E=    0 Chk=    41 Scr=    1
Error: segmentation violation
rax 0000000000000000, rbx ffffffffffffffff, rcx 00001492b678d3db
rdx 000000000000000f, rsp 00007ffddcfa45e8, rbp 00007ffddcfa4b60
rsi 000000000000000b, rdi 000000000016d77a, r8  00001479b673d000
r9  00007ffddcfa3d00, r10 0000000000401919, r11 0000000000000206
r12 00007ffddcfa4ba8, r13 0000000000000000, r14 0000000000000000
r15 00000000000003e6
  /lib/x86_64-linux-gnu/libpthread.so.0(+0x14420) [0x1492b6a9f420]
  /lib/x86_64-linux-gnu/libc.so.6(kill+0xb) [0x1492b678d3db]
  /home/gaussian/software/g16/l123.exe() [0x420b80]
  /home/gaussian/software/g16/l123.exe() [0x436681]
  /home/gaussian/software/g16/l123.exe() [0x4502e1]
  /home/gaussian/software/g16/l123.exe() [0x446d99]
  /home/gaussian/software/g16/l123.exe() [0x41ad90]
  /home/gaussian/software/g16/l123.exe() [0x40dc3b]
  /home/gaussian/software/g16/l123.exe() [0x406402]
  /home/gaussian/software/g16/l123.exe() [0x403a40]
  /home/gaussian/software/g16/l123.exe() [0x40397d]
  /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xf3) [0x1492b676e083]
  /home/gaussian/software/g16/l123.exe(sched_setaffinity+0xa1) [0x4038a9]
Aborted (core dumped)

一共向反应物方向走了26个点

作者
Author: sobereva 时间: 2024-2-21 02:11
“跑完后程序报错” 说报错提示啊

作者
Author: 起个名字特难丶 时间: 2024-2-21 12:27

sobereva 发表于 2024-2-21 02:11
“跑完后程序报错” 说报错提示啊

Cartesian Forces:  Max    0.001847950 RMS    0.000502314
IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
Error in corrector energy =       -0.0000918660
Magnitude of corrector gradient =    0.0017085468
Magnitude of analytic gradient =    0.0055025758
Magnitude of difference =          0.0052387229
Angle between gradients (degrees)= 72.1830
Pt 26 Step number  20 out of a maximum of  20
Modified Bulirsch-Stoer Extrapolation Cycles:
EPS = 0.000010000000000
   PEZero:  N= 2 I= 1 D=  2.41D-03 Err=  6.09D-02
   PEZero:  N= 3 I= 2 D=  2.41D-03 Err=  1.07D-01
   PEZero:  N= 3 I= 1 D=  4.81D-03 Err=  9.93D-02
   PEZero:  N= 4 I= 3 D=  1.20D-03 Err=  1.06D-01
   PEZero:  N= 4 I= 2 D=  3.61D-03 Err=  3.46D-02
   PEZero:  N= 4 I= 1 D=  6.02D-03 Err=  2.00D-02
   PEZero:  N= 5 I= 4 D=  1.20D-03 Err=  6.01D-05
   PEZero:  N= 5 I= 3 D=  2.41D-03 Err=  1.06D-01
   PEZero:  N= 6 I= 5 D=  6.02D-04 Err=  4.50D-05
   PEZero:  N= 6 I= 4 D=  1.81D-03 Err=  1.49D-07
   PEZero:  N= 6 I= 3 D=  3.01D-03 Err=  2.08D-02
Maximum DWI energy std dev =  0.000038723 at pt -1
Maximum DWI gradient std dev =  1.197914597 at pt 135
CORRECTOR INTEGRATION CONVERGENCE:
Recorrection delta-x convergence threshold: 0.010000
Delta-x Convergence NOT Met
Maximum number of corrector steps exceded.
Error termination via Lnk1e in /home/gaussian/software/g16/l123.exe at Tue Feb 20 04:38:44 2024.
Job cpu time:    8 days  0 hours 52 minutes 10.4 seconds.
Elapsed time:    0 days  3 hours  1 minutes 36.8 seconds.
File lengths (MBytes):  RWF= 644 Int=    0 D2E=    0 Chk=    41 Scr=    1
Error: segmentation violation
rax 0000000000000000, rbx ffffffffffffffff, rcx 00001492b678d3db
rdx 000000000000000f, rsp 00007ffddcfa45e8, rbp 00007ffddcfa4b60
rsi 000000000000000b, rdi 000000000016d77a, r8  00001479b673d000
r9  00007ffddcfa3d00, r10 0000000000401919, r11 0000000000000206
r12 00007ffddcfa4ba8, r13 0000000000000000, r14 0000000000000000
r15 00000000000003e6
  /lib/x86_64-linux-gnu/libpthread.so.0(+0x14420) [0x1492b6a9f420]
  /lib/x86_64-linux-gnu/libc.so.6(kill+0xb) [0x1492b678d3db]
  /home/gaussian/software/g16/l123.exe() [0x420b80]
  /home/gaussian/software/g16/l123.exe() [0x436681]
  /home/gaussian/software/g16/l123.exe() [0x4502e1]
  /home/gaussian/software/g16/l123.exe() [0x446d99]
  /home/gaussian/software/g16/l123.exe() [0x41ad90]
  /home/gaussian/software/g16/l123.exe() [0x40dc3b]
  /home/gaussian/software/g16/l123.exe() [0x406402]
  /home/gaussian/software/g16/l123.exe() [0x403a40]
  /home/gaussian/software/g16/l123.exe() [0x40397d]
  /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xf3) [0x1492b676e083]
  /home/gaussian/software/g16/l123.exe(sched_setaffinity+0xa1) [0x4038a9]
Aborted (core dumped)

老师您好，这是最后几行的文本

作者
Author: sobereva 时间: 2024-2-21 15:07

起个名字特难丶发表于 2024-2-21 12:27
Cartesian Forces: Max 0.001847950 RMS 0.000502314
IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-I ...

在Gaussian中计算IRC的方法和常见问题
http://sobereva.com/400（http://bbs.keinsci.com/thread-7736-1-1.html）

作者
Author: wjc404 时间: 2024-2-21 15:55
本帖最后由 wjc404 于 2024-2-21 15:59 编辑

如果在增加stepsize之前发现“向反应物只走一步就停止”的原因是“程序认为梯度过低则停止往前走”，则不一定要增加stepsize，还可以在输入文件中写上iop(1/108=-1)。

说点题外的（如果你不想重新优化过渡态就不用调整了）。如果体系不带负电，不需要用弥散函数。泛函用b3lyp-d3(bj)比m062x便宜。以及过渡态需要看一下波函数稳定性。

作者
Author: 起个名字特难丶 时间: 2024-2-22 09:32

wjc404 发表于 2024-2-21 15:55
如果在增加stepsize之前发现“向反应物只走一步就停止”的原因是“程序认为梯度过低则停止往前走”，则不一 ...

谢谢老师，学到新的知识了

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