Question

在Fortran中运行一段代码时，我得到一些奇怪的行为（很可能是我引起的）。

这是代码部分：

  SUBROUTINE BMCalc(a_lat_in, unit_vector_in, atoms_in_i, atoms_in_dp, &
    rcut_in, rcut_nl_in, &
    expansion_in, perturb_id, perturb_xyz, &
    result_arr)

    REAL(8), INTENT(IN) :: a_lat_in
    REAL(8), INTENT(IN) :: rcut_in
    REAL(8), INTENT(IN) :: rcut_nl_in
    REAL(8), INTENT(IN), DIMENSION(1:3,1:3) :: unit_vector_in
    INTEGER, INTENT(IN), DIMENSION(:) :: atoms_in_i
    REAL(8), INTENT(IN), DIMENSION(:,:) :: atoms_in_dp
    INTEGER, INTENT(IN), DIMENSION(1:3) :: expansion_in
    INTEGER, INTENT(IN), DIMENSION(:) :: perturb_id
    REAL(8), INTENT(IN), DIMENSION(:,:) :: perturb_xyz
    REAL(8), INTENT(OUT), DIMENSION(:) :: result_arr

    INTEGER :: n
    REAL(8), DIMENSION(1:3,1:3) :: strain
    REAL(8), DIMENSION(1:3,1:3) :: unit_vector
    INTEGER :: threads, thread_id
    REAL(8), DIMENSION(1:size(result_arr,1)) :: t_result_arr

    strain(1,1) = 1.00D0
    strain(1,2) = 0.0D0
    strain(1,3) = 0.0D0
    strain(2,1) = 0.0D0
    strain(2,2) = 1.00D0
    strain(2,3) = 0.0D0
    strain(3,1) = 0.0D0
    strain(3,2) = 0.0D0
    strain(3,3) = 1.00D0


    !$OMP PARALLEL DO PRIVATE(strain, unit_vector, t_result_arr) 
    SHARED(a_lat_in, unit_vector_in)
    Do n=1,17
      strain(1,1) = 1.0D0 + (n-8) * 0.001D0
      strain(2,2) = 1.0D0 + (n-8) * 0.001D0
      strain(3,3) = 1.0D0 + (n-8) * 0.001D0
      unit_vector = matmul(strain,unit_vector_in)
      Call FullCalc(a_lat_in, unit_vector, atoms_in_i, atoms_in_dp, rcut_in, rcut_nl_in, &
      expansion_in, perturb_id, perturb_xyz, 1, t_result_arr)

      result_arr(9000+n) = strain(1,1)
      result_arr(9100+n) = t_result_arr(1)
      print *, t_result_arr(1)
    End Do
    !$OMP END PARALLEL DO

    Do n=1,17
      print *, n, result_arr(9000+n), result_arr(9100+n)
    End Do
  END SUBROUTINE BMCalc

然后将其打印出来：

1  0.99299999999999999        78.651434125940156     
2  0.99399999999999999        78.651434125940156     
"  
16   1.0080000000000000        78.651434125940156     
17   1.0089999999999999        78.651434125940156

如果我更改第一个循环以打印出该值，那么它将打印出正确的值。

修订代码：

  result_arr(9000+n) = strain(1,1)
  result_arr(9100+n) = t_result_arr(1)
  print *, t_result_arr(1)
End Do
!$OMP END PARALLEL DO

值：

1  0.99299999999999999       -860.32575653894082     
2  0.99399999999999999       -860.44626262594090     
"    
16   1.0080000000000000       -860.08077932360152     
17   1.0089999999999999       -859.91597159744981

我过去曾发生过这种情况，这很可能是我做错了。我不确定如何描述问题，但是我正在寻找任何帮助或建议。

如果打印，Fortran数组值会更改

0 个答案: