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标题: 求助 ORCA运行出现错误 [打印本页]

作者
Author: 恨吾峰 时间: 2017-7-14 15:48
标题: 求助 ORCA运行出现错误
打扰各位了我想用orca计算CH4的拉曼光谱但是使用orca运行的时候出现了问题希望各位能抽时间看看我的问题谢谢各位
这是我的输入文件
# avogadro generated ORCA input file
# Basic Mode
#
! B3LYP/G 6-31g(d)
%pal nprocs 6 end
%maxcore 500
! Opt NumFreq
%elprop Polar 1 end

* xyz 0 1
C    -1.25657       1.47620    -0.00000
H    -0.16437       1.47621       0.00000
H    -1.62063       0.72763    -0.70710
H    -1.62064       2.46286    -0.29473
H    -1.62064       1.23812       1.00183
*

但是用orca计算发现了如下问题
'mpiexec' 不是内部或外部命令，也不是可运行的程序
或批处理文件。
[file orca_main/gtoint.cpp, line 139]: ORCA finished by error termination in ORCA_GTOInt

[file orca_main/gtoint.cpp, line 139]: ORCA finished by error termination in ORCA_GTOInt

具体的运算过程如下
================================================================================
                                    INPUT FILE
================================================================================
NAME = ch4.txt
|  1> # avogadro generated ORCA input file
|  2> # Basic Mode
|  3> #
|  4> ! B3LYP/G 6-31g(d)
|  5> %pal nprocs 6 end
|  6> %maxcore 500
|  7> ! Opt NumFreq
|  8> %elprop Polar 1 end
|  9>
| 10> * xyz 0 1
| 11> C    -1.25657       1.47620    -0.00000
| 12> H    -0.16437       1.47621       0.00000
| 13> H    -1.62063       0.72763    -0.70710
| 14> H    -1.62064       2.46286    -0.29473
| 15> H    -1.62064       1.23812       1.00183
| 16> *
| 17>
| 18>
| 19>                         ****END OF INPUT****
================================================================================

                     *****************************
                     * Geometry Optimization Run *
                     *****************************

Geometry optimization settings:
Update method          Update .... BFGS
Choice of coordinates CoordSys .... Redundant Internals
Initial Hessian       InHess .... Almoef's Model

Convergence Tolerances:
Energy Change          TolE    .... 5.0000e-006 Eh
Max. Gradient          TolMAXG  .... 3.0000e-004 Eh/bohr
RMS Gradient          TolRMSG  .... 1.0000e-004 Eh/bohr
Max. Displacement       TolMAXD  .... 4.0000e-003 bohr
RMS Displacement       TolRMSD  .... 2.0000e-003 bohr

------------------------------------------------------------------------------
                     ORCA OPTIMIZATION COORDINATE SETUP
------------------------------------------------------------------------------

The optimization will be done in new redundant internal coordinates
Making redundant internal coordinates ...  (new redundants) done
Evaluating the initial hessian       ...  (Almloef) done
Evaluating the coordinates             ...  done
Calculating the B-matrix             .... done
Calculating the G-matrix             .... done
Diagonalizing the G-matrix             .... done
The first mode is                      .... 1
The number of degrees of freedom       .... 9

-----------------------------------------------------------------
                  Redundant Internal Coordinates

-----------------------------------------------------------------
      Definition                   Initial Value Approx d2E/dq
-----------------------------------------------------------------
   1. B(H 1,C 0)                1.0922       0.357201
   2. B(H 2,C 0)                1.0922       0.357210
   3. B(H 3,C 0)                1.0922       0.357195
   4. B(H 4,C 0)                1.0922       0.357206
   5. A(H 1,C 0,H 3)       109.4708       0.290102
   6. A(H 2,C 0,H 3)       109.4714       0.290103
   7. A(H 1,C 0,H 4)       109.4716       0.290103
   8. A(H 2,C 0,H 4)       109.4713       0.290104
   9. A(H 3,C 0,H 4)       109.4708       0.290102
   10. A(H 1,C 0,H 2)       109.4713       0.290103
-----------------------------------------------------------------

Number of atoms                      .... 5
Number of degrees of freedom          .... 10

      *************************************************************
      *             GEOMETRY OPTIMIZATION CYCLE 1          *
      *************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C    -1.256570 1.476200 -0.000000
  H    -0.164370 1.476210 0.000000
  H    -1.620630 0.727630 -0.707100
  H    -1.620640 2.462860 -0.294730
  H    -1.620640 1.238120 1.001830

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB    ZA FRAG    MASS       X          Y          Z
0 C    6.0000 0 12.011 -2.374573 2.789614 -0.000000
1 H    1.0000 0    1.008 -0.310614 2.789633 0.000000
2 H    1.0000 0    1.008 -3.062547 1.375021 -1.336225
3 H    1.0000 0    1.008 -3.062566 4.654131 -0.556959
4 H    1.0000 0    1.008 -3.062566 2.339708 1.893184

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C    0 0 0    0.000000000000    0.00000000    0.00000000
H    1 0 0    1.092200000046    0.00000000    0.00000000
H    1 2 0    1.092193727550 109.47134738    0.00000000
H    1 2 3    1.092204510795 109.47081980 239.99990598
H    1 2 3    1.092196136324 109.47159905 120.00038423

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C    0 0 0    0.000000000000    0.00000000    0.00000000
H    1 0 0    2.063958883555    0.00000000    0.00000000
H    1 2 0    2.063947030256 109.47134738    0.00000000
H    1 2 3    2.063967407635 109.47081980 239.99990598
H    1 2 3    2.063951582178 109.47159905 120.00038423

---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms

Group 1 Type C : 10s4p1d contracted to 3s2p1d pattern {631/31/1}
Group 2 Type H : 4s contracted to 2s pattern {31}

Atom 0C basis set group => 1
Atom 1H basis set group => 2
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
'mpiexec' 不是内部或外部命令，也不是可运行的程序
或批处理文件。
[file orca_main/gtoint.cpp, line 139]: ORCA finished by error termination in ORCA_GTOInt

[file orca_main/gtoint.cpp, line 139]: ORCA finished by error termination in ORCA_GTOInt

作者
Author: sobereva 时间: 2017-7-14 16:56
你当设了6核并行，而ORCA是通过MPI方式并行的，你必须机子里装了OpenMPI才行

作者
Author: 恨吾峰 时间: 2017-7-14 17:02

sobereva 发表于 2017-7-14 16:56
你当设了6核并行，而ORCA是通过MPI方式并行的，你必须机子里装了OpenMPI才行

十分感谢sob老师
我下载了OpenMPI_v1.6.2-2_win64.exe 安装在了电脑里但是还是出现了一点问题
mpiexec was unable to launch the specified application as it could not access
or execute an executable:

Executable: C:\orca\orca_gtoint_mpi.exe
Node: DESKTOP-72DPENB

while attempting to start process rank 0.
--------------------------------------------------------------------------
6 total processes failed to start
[file orca_main/gtoint.cpp, line 139]: ORCA finished by error termination in ORCA_GTOInt

[file orca_main/gtoint.cpp, line 139]: ORCA finished by error termination in ORCA_GTOInt
这个问题我看论坛里面有人遇到过我按照那个帖子的方法输入的完整的路径C:\Users\forth\desktop\orca_docs\ch4> C:\orca\orca ch4.txt还是出现这个问题
不知道是怎么回事

作者
Author: ChrisZheng 时间: 2017-7-14 17:18
输入文件也用绝对路径，试试。

作者
Author: 恨吾峰 时间: 2017-7-14 17:53

ChrisZheng 发表于 2017-7-14 17:18
输入文件也用绝对路径，试试。

多谢我使用cd进入到我放输入文件的文件夹找到输入文件后进行计算还是同样的错误请问是我的输入文件的绝对路径找的不对吗

作者
Author: 恨吾峰 时间: 2017-7-14 18:03
多谢各位老师的解答我大概知道错在哪里了我在windows环境用的是orca4.0.0 使用的是openmpi 1.6.2-x64 可能openmpi版本不对我发现用orca3.0.3可以计算出结果多谢各位老师的解答打扰了！

作者
Author: dada747 时间: 2017-7-14 20:03
ORCA 4.0貌似对OpenMpi版本要求更高

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