ORCA锥形交叉点优化 SCF导数报错

wxhwbh

使用TDDFT优化CI点，一直到TDDFT激发能都能正常收敛，但在计算导数的时候报错：

1. Reading the CIS file                     ... done
   
2. Norm of the CI vector                    ... 1.000000000
   
3. Making the CIS (pseudo)densities         ... done
   
4. Making operators G(D) and Q(T)           ... [file orca_cis/cisdens.cpp, line 1005, Process 8]: Error: Cannot retrieve the V**-1 (/C basis) matrix in CIS_BuildFock_RI
   
5. 
   
6. [file orca_cis/cisdens.cpp, line 1005, Process 9]: Error: Cannot retrieve the V**-1 (/C basis) matrix in CIS_BuildFock_RI
   
7. 
   
8. [file orca_cis/cisdens.cpp, line 1005, Process 10]: Error: Cannot retrieve the V**-1 (/C basis) matrix in CIS_BuildFock_RI
   
9. 
   
10. [file orca_cis/cisdens.cpp, line 1005, Process 11]: Error: Cannot retrieve the V**-1 (/C basis) matrix in CIS_BuildFock_RI
    
11. 
    
12. [file orca_cis/cisdens.cpp, line 1005, Process 12]: Error: Cannot retrieve the V**-1 (/C basis) matrix in CIS_BuildFock_RI
    
13. 
    
14. [file orca_cis/cisdens.cpp, line 1005, Process 13]: Error: Cannot retrieve the V**-1 (/C basis) matrix in CIS_BuildFock_RI
    
15. 
    
16. [file orca_cis/cisdens.cpp, line 1005, Process 14]: Error: Cannot retrieve the V**-1 (/C basis) matrix in CIS_BuildFock_RI
    
17. 
    
18. [file orca_cis/cisdens.cpp, line 1005, Process 15]: Error: Cannot retrieve the V**-1 (/C basis) matrix in CIS_BuildFock_RI
    
19. 
    
20. [file orca_cis/cisdens.cpp, line 1005, Process 16]: Error: Cannot retrieve the V**-1 (/C basis) matrix in CIS_BuildFock_RI
    
21. 
    
22. [file orca_cis/cisdens.cpp, line 1005, Process 17]: Error: Cannot retrieve the V**-1 (/C basis) matrix in CIS_BuildFock_RI
    
23. 
    
24. [file orca_cis/cisdens.cpp, line 1005, Process 18]: Error: Cannot retrieve the V**-1 (/C basis) matrix in CIS_BuildFock_RI
    
25. 
    
26. [file orca_cis/cisdens.cpp, line 1005, Process 19]: Error: Cannot retrieve the V**-1 (/C basis) matrix in CIS_BuildFock_RI
    
27. 
    
28. [file orca_cis/cisdens.cpp, line 1005, Process 20]: Error: Cannot retrieve the V**-1 (/C basis) matrix in CIS_BuildFock_RI
    
29. [file orca_cis/cisdens.cpp, line 1005, Process 21]: Error: Cannot retrieve the V**-1 (/C basis) matrix in CIS_BuildFock_RI
    
30. 
    
31. [file orca_cis/cisdens.cpp, line 1005, Process 22]: Error: Cannot retrieve the V**-1 (/C basis) matrix in CIS_BuildFock_RI
    
32. 
    
33. [file orca_cis/cisdens.cpp, line 1005, Process 23]: Error: Cannot retrieve the V**-1 (/C basis) matrix in CIS_BuildFock_RI
    
34. 
    
35. [file orca_cis/cisdens.cpp, line 1005, Process 24]: Error: Cannot retrieve the V**-1 (/C basis) matrix in CIS_BuildFock_RI
    
36. [file orca_cis/cisdens.cpp, line 1005, Process 25]: Error: Cannot retrieve the V**-1 (/C basis) matrix in CIS_BuildFock_RI
    
37. 
    
38. [file orca_cis/cisdens.cpp, line 1005, Process 26]: Error: Cannot retrieve the V**-1 (/C basis) matrix in CIS_BuildFock_RI
    
39. 
    
40. [file orca_cis/cisdens.cpp, line 1005, Process 27]: Error: Cannot retrieve the V**-1 (/C basis) matrix in CIS_BuildFock_RI
    
41. 
    
42. [file orca_cis/cisdens.cpp, line 1005, Process 0]: Error: Cannot retrieve the V**-1 (/C basis) matrix in CIS_BuildFock_RI
    
43. 
    
44. [file orca_cis/cisdens.cpp, line 1005, Process 1]: Error: Cannot retrieve the V**-1 (/C basis) matrix in CIS_BuildFock_RI
    
45. 
    
46. [file orca_cis/cisdens.cpp, line 1005, Process 2]: Error: Cannot retrieve the V**-1 (/C basis) matrix in CIS_BuildFock_RI
    
47. 
    
48. [file orca_cis/cisdens.cpp, line 1005, Process 3]: Error: Cannot retrieve the V**-1 (/C basis) matrix in CIS_BuildFock_RI
    
49. 
    
50. [file orca_cis/cisdens.cpp, line 1005, Process 4]: Error: Cannot retrieve the V**-1 (/C basis) matrix in CIS_BuildFock_RI
    
51. 
    
52. [file orca_cis/cisdens.cpp, line 1005, Process 5]: Error: Cannot retrieve the V**-1 (/C basis) matrix in CIS_BuildFock_RI
    
53. 
    
54. [file orca_cis/cisdens.cpp, line 1005, Process 6]: Error: Cannot retrieve the V**-1 (/C basis) matrix in CIS_BuildFock_RI
    
55. 
    
56. [file orca_cis/cisdens.cpp, line 1005, Process 7]: Error: Cannot retrieve the V**-1 (/C basis) matrix in CIS_BuildFock_RI
    
57. 
    
58. 
    
59. -------------------------------------------------------
    
60. Primary job  terminated normally, but 1 process returned
    
61. a non-zero exit code.. Per user-direction, the job has been aborted.
    
62. -------------------------------------------------------
    
63. --------------------------------------------------------------------------
    
64. mpirun detected that one or more processes exited with non-zero status, thus causing
    
65. the job to be terminated. The first process to do so was:
    
66. 
    
67.   Process name: [[57488,1],1]
    
68.   Exit code:    2
    
69. --------------------------------------------------------------------------
    
70. 
    
71. ORCA finished by error termination in SCF gradient
    

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不开RI也一样报错：

1. -------------------
   
2. TD-DFT/TDA GRADIENT
   
3. -------------------
   
4. 
   
5. Reference wavefunction             ... RHF
   
6. State of interest                  ... 1
   
7. Basis dimension                    ... 256
   
8. DFT-XC contribution needed         ... YES
   
9. RI-approximation                   ... OFF
   
10. CIS-vectors being read from        ... cis_ciopt1.cis
    
11. 
    
12. => Number of Vectors found: 2
    
13. => Orbital Window: 14...47 -> 48...255
    
14. 
    
15. Reading the CIS file                     ... done
    
16. Norm of the CI vector                    ... 1.000000000
    
17. Making the CIS (pseudo)densities         ... done
    
18. Making operators G(D) and Q(T)           ... -------------------------------------------------------
    
19. Primary job  terminated normally, but 1 process returned
    
20. a non-zero exit code.. Per user-direction, the job has been aborted.
    
21. -------------------------------------------------------
    
22. --------------------------------------------------------------------------
    
23. mpirun detected that one or more processes exited with non-zero status, thus causing
    
24. the job to be terminated. The first process to do so was:
    
25. 
    
26.   Process name: [[59786,1],26]
    
27.   Exit code:    64
    
28. --------------------------------------------------------------------------
    
29. 
    
30. ORCA finished by error termination in SCF gradient
    

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输入文件参数如下：

1. !PBE0 def2-SVP def2/J RIJCOSX
   
2. !CI-Opt
   
3. %maxcore 4000
   
4. %pal nprocs  28 end
   
5. %conical
   
6. tddft_NRoots 2
   
7. tddft_IRoot 1
   
8. end

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想问问这个要怎么解决呢

wxhwbh

现在应该是能跑起来了。可能是原来跑失败的任务的临时文件存留没有覆盖，导致orca读取时出了问题。把临时文件删掉重跑应该是能跑了。

pwzhou

wxhwbh 发表于 2021-2-5 11:20
不是。我重新试了一下，如果把输入文件放在orca的安装目录里直接运行，是可以正常运行的。但是配置PATH后 ...

如果orca是动态链接版本的，那么也要把orca的安装目录也添加到 LD_LIBRARY_PATH这个环境变量里面

wxhwbh

pwzhou 发表于 2021-2-5 10:44
看看是不是硬盘快满了

不是。我重新试了一下，如果把输入文件放在orca的安装目录里直接运行，是可以正常运行的。但是配置PATH后在其他目录运行就是不行。而且不是一开始不能运行，都是在计算导数这一步出的问题。这都是串行运行的情况，PATH也正常配置了（否则一开始就不能运行）。

pwzhou

wxhwbh 发表于 2021-2-4 20:09
我也不明白了。我现在无论串行还是并行都无法运行这个任务。串行时也是在计算导数时报错:
Reading the C ...

看看是不是硬盘快满了

wxhwbh

sobereva 发表于 2021-2-3 05:16
我用windows ORCA 4.2.1跑过手册里的乙烯的例子，能正常完成

我也不明白了。我现在无论串行还是并行都无法运行这个任务。串行时也是在计算导数时报错:
Reading the CIS file                     ... done
Norm of the CI vector                    ... 1.000000000
Making the CIS (pseudo)densities         ... done
Making operators G(D) and Q(T)           ...
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!                        FATAL ERROR ENCOUNTERED               !!!
!!!                        -----------------------               !!!
!!!                          I/O OPERATION FAILED                !!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

ORCA finished by error termination in SCF gradient
Calling Command: orca_scfgrad test.scfgrad.inp
[file orca_tools/qcmsg.cpp, line 458]:
  .... aborting the run

[file orca_tools/qcmsg.cpp, line 458]:
  .... aborting the run


重装了几个版本，都是一样的问题。但是运行其他的任务就能正常结束。而且我发现我以前在虚拟机安装的ORCA 4.2.0是能正常运行CI优化的这个任务的，在集群上就是死活运行不了。

wxhwbh

biogon 发表于 2021-2-3 23:30
重装一个orca吧，我这试了串行并行都能正常运行的

我也不明白了。我现在无论串行还是并行都无法运行这个任务。串行时也是在计算导数时报错:

1. Reading the CIS file                     ... done
   
2. Norm of the CI vector                    ... 1.000000000
   
3. Making the CIS (pseudo)densities         ... done
   
4. Making operators G(D) and Q(T)           ...
   
5. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
   
6. !!!                        FATAL ERROR ENCOUNTERED               !!!
   
7. !!!                        -----------------------               !!!
   
8. !!!                          I/O OPERATION FAILED                !!!
   
9. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
   
10. 
    
11. ORCA finished by error termination in SCF gradient
    
12. Calling Command: orca_scfgrad test.scfgrad.inp
    
13. [file orca_tools/qcmsg.cpp, line 458]:
    
14.   .... aborting the run
    
15. 
    
16. [file orca_tools/qcmsg.cpp, line 458]:
    
17.   .... aborting the run

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重装了几个版本，都是一样的问题。但是运行其他的任务就能正常结束。而且我发现我以前在虚拟机安装的ORCA 4.2.0是能正常运行CI优化的这个任务的，在集群上就是死活运行不了。

biogon

wxhwbh 发表于 2021-2-1 23:55
试过了，串行也一样

重装一个orca吧，我这试了串行并行都能正常运行的

sobereva

wxhwbh 发表于 2021-2-1 21:25
确实，现在无论是我的关键词，还是ORCA手册里对应的关键词，计算手册里乙烯的例子同样会报错，都是计算梯 ...

我用windows ORCA 4.2.1跑过手册里的乙烯的例子，能正常完成

wxhwbh

biogon 发表于 2021-2-1 22:04
那先串行看看能否正常运行

试过了，串行也一样

biogon

wxhwbh 发表于 2021-2-1 21:25
确实，现在无论是我的关键词，还是ORCA手册里对应的关键词，计算手册里乙烯的例子同样会报错，都是计算梯 ...

那先串行看看能否正常运行

wxhwbh

sobereva 发表于 2021-2-1 20:13
你先用你当前的关键词跑一下ORCA手册里乙烯的CI的那个例子看是否能成功

TDDFT优化CI我倒没听说过有bug， ...

确实，现在无论是我的关键词，还是ORCA手册里对应的关键词，计算手册里乙烯的例子同样会报错，都是计算梯度的时候报错。是我安装的问题吗？

sobereva

你先用你当前的关键词跑一下ORCA手册里乙烯的CI的那个例子看是否能成功

TDDFT优化CI我倒没听说过有bug，不过ORCA目前版本的普通TDDFT优化一些体系的CI的可靠性比较有限，可能以后会支持SF-TDDFT优化CI会好很多

wxhwbh

biogon 发表于 2021-2-1 19:24
TDDFT优化CI听说有bug

这样吗？那其他方法还有支持的吗，手册里我好像就看到TDDFT和CASSCF

biogon

TDDFT优化CI听说有bug