| 查看: 3234 | 回复: 4 | ||
木子化十文武金虫 (小有名气)
|
[求助]
list-directed I/O syntax error,unit 12
|
| fortran编译和运行都通过了，execute program时出现了这个问题，出问题的行是在读ME文件的时候，请问这可能是什么原因呀？急急急，先谢谢各位高手了！！！ |
回复此楼» 猜你喜欢
一志愿南京航空航天大学 材料与化工329分求调剂
已经有7人回复
-
一志愿C9的化学工程（085602） 340分，感觉校内调剂无望，求调剂
已经有12人回复
-
312求调剂
已经有4人回复
-
材料专硕322
已经有9人回复
-
求调剂
已经有7人回复
-
085600材料与化工301分求调剂院校
已经有8人回复
-
一志愿 江南大学 085602 化工专硕 338分求调剂
已经有14人回复
-
070300化学学硕311分求调剂
已经有13人回复
-
材料调剂
已经有9人回复
-
一志愿河北工业大学材料工程，初试344求专硕调剂
已经有4人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- lev00 运行错误
已经有6人回复
- fortran的array bounds exceeded错误
已经有5人回复
- Problem - nscf - c_bands: eigenvalues not converged
已经有20人回复
- 计算费米面时遇到的问题
已经有26人回复
- MultiWFN想要生成用于NBO分析的cub时不能载入.37文件
已经有3人回复
- 这个switch程序不能执行，求助：declaration syntax error
已经有3人回复
- 请教一个应用read时出现数组越界的问题，谢谢
已经有7人回复
- 郁闷了啊，最简单的读写，但是总报错，compaq visual fortran6.5
已经有14人回复
- 【求助】lev00运行出错
已经有8人回复
- 【求助】怎样将MS建的结构.cif文件导入Wien2k中？？？
已经有10人回复
snoopyzhao
至尊木虫 (职业作家)
- 程序强帖: 16
- 应助: 157 (高中生)
- 贵宾: 0.02
- 金币: 18844.7
- 红花: 29
- 帖子: 3803
- 在线: 1422.4小时
- 虫号: 183750
- 注册: 2006-02-13
- 专业: 污染生态化学
【答案】应助回帖
★
jjdg(金币+1): 感谢参与 2011-10-19 06:39:09
木子化十文武(金币+5): ★有帮助 2012-01-08 11:18:34
jjdg(金币+1): 感谢参与 2011-10-19 06:39:09
木子化十文武(金币+5): ★有帮助 2012-01-08 11:18:34
|
贴代码，以及应的数据文件…… 另外，你可以参考这里，自己排除一下： http://software.intel.com/en-us/forums/showthread.php?t=51831 |
2楼2011-10-18 20:23:38
木子化十文武
金虫 (小有名气)
- 应助: 1 (幼儿园)
- 金币: 1638.6
- 红花: 7
- 帖子: 161
- 在线: 92.8小时
- 虫号: 1282742
- 注册: 2011-05-01
- 性别: MM
- 专业: 凝聚态物性 II ：电子结构
|
!=================================================================== !该程序用于计算TB势 ! !=================================================================== program TBenergy implicit none !=================================================================== !ME文件读取和输入相关变量声明 real::mass1,mass2 integer::seq_1,seq_2,seq_3,seq_4,seq_5,n_Au,n_Ag real::angle, rand_v, start_time, finish_time integer::bi,c,d character*4::elem(2) integer,allocatable::seq1(  ,seq2(!=================================================================== !主程序变量申明 integer :: Natom, i, j, m, x_change1, x_change2, x_change3,element,ele(30000) real :: r, a_const(3), a_const0(3) real :: potential real :: pos_Au(25000, 3), pos_Ag(25000, 3), pos_r(3), pos_Au0(25000, 3), pos_Ag0(25000, 3) real :: min_energy,E0 real :: ptable_r(70000, 3), ptable_b(70000, 3) real :: Rc, box_number, skin integer::flag,TB_ind,maxpair, Length_List real,allocatable :: pos(:, integer, allocatable :: point(:, , List(character*80 :: Input, SampIn, SampOut namelist/ filename / SampIn, SampOut !common/resu/ potential common/ ene / ptable_r, ptable_b common/ canshu / Natom,Length_List,a_const,Rc common/min_one/min_energy,TB_ind !================================================================= call cpu_time(start_time) open(13, file = 'TBsc.txt') read(13, filename) close(13) !read the position of these atoms ! ME read the coordinate of atom open(12,file=SampIn,status='old') read(12,*)seq_1,(a_const0(i),i=1, 3) read(12,*)seq_2,angle,angle,angle read(12,*)seq_3,bi,bi read(12,*)seq_4,ele(1),c,n_Au,d ！出错行！！！ allocate(seq1(n_Au)) do i=1,n_Au read(12,*) seq1(i),ele(1),d,(pos_Au0(i,j),j=1,3),mass1 enddo read(12,*)seq_5,ele(2),c,n_Ag,d allocate(seq2(n_Ag)) do i=1,n_Ag read(12,*) seq2(i),ele(2),d,(pos_Ag0(i,j),j=1,3),mass2 enddo close(12) box_number = a_const0(1)/3.72 Natom = n_Au + n_Ag Length_List = Natom*Natom !更改了！！！ allocate( List(Length_List), point(Natom, 2)) allocate(pos(Natom,3)) ele(1:n_Au) = 1 ele((n_Au + 1):Natom) = 2 flag=1 min_energy=10000 do x_change1 = -5, 5, 1 a_const(1) = a_const0(1)*(1 + x_change1*1.0/ 100.0) do x_change2 = -5, 5, 1 a_const(2) = a_const0(2)*(1 + x_change2*1.0/ 100.0) do x_change3 = -5, 5, 1 a_const(3) = a_const0(3)*(1 + x_change1*1.0/ 100.0) do m = 1, 3 pos_Au(:, m) = pos_Au0(:, m) * a_const(m) pos_Ag(:, m) = pos_Ag0(:, m) * a_const(m) end do !====================================== pos(1:n_Au, = pos_Aupos((n_Au + 1):Natom, = pos_Agcall potential(ptable_r, ptable_b) call update_list(list, point, pos) call energy_total(E0, pos, ele, List, point) if(E0 < min_energy) then min_energy=E0 end if flag = flag + 1 end do end do end do open (unit = 11, file = SampOut) write(*,*)'TB_energy', min_energy write(11,*)'TB_energy', min_energy close(11) call cpu_time(finish_time) write(*, *) 'running time = ', finish_time - start_time, 's' end program TBenergy !================================================================= !================================================================= subroutine update_list(list, point, pos) !更新邻近原子 implicit none integer :: i, j, Natom, L, length_List common/ canshu / Natom,Length_List,a_const integer :: List(Length_List), point(Natom, 2) real :: pos(Natom, 3), pos_r(3) real :: r, Rc, skin, a_const Rc =7 !截断半径 skin = 0.4 !可以不用 List = 0 point = 0 L = 1 do i = 1, Natom point(i, 1) = L !point(i, 数组用于存储i原子邻近原子在List数组中的索引号，point(i, 1)为开始,point(i, 2)终了（包括i本身）loop_1 : do j = 1, Natom pos_r = (pos(i, - pos(j, )! pos_r = pos_r - a_const*nint(pos_r/a_const) !周期性边界 r = sqrt(sum(pos_r*pos_r)) if(r<(Rc + skin)) then ! if(i.eq.j) cycle loop_1 List(L) = j !矩阵维数溢出 L = L + 1 endif enddo loop_1 List(L) = i !把i原子本身存在point(i, 2) point(i, 2) = L L = L + 1 enddo end subroutine update_List !==================================================================== !=============================================================================== subroutine potential(ptable_r, ptable_b) implicit none integer :: i real :: A_p(3), e_p(3), p_p(3), q_p(3), r0_p(3) real :: ptable_r(50000, 3), ptable_b(50000, 3) A_p = (/0.2096, 0.1490, 0.1031/) e_p = (/1.8153, 1.4874, 1.1895/) p_p = (/10.139, 10.494, 10.850/) q_p = (/4.033, 3.607, 3.180/) r0_p = (/0.7738, 0.7350, 0.7751/) do i = 1, 50000 ptable_r(i, = A_p*exp(-p_p*((i*1.0/10000)/r0_p - 1)) !- A_p*exp(-p_p*((50000*1.0/10000)/r0_p - 1))enddo do i = 1, 50000 ptable_b(i, = e_p*e_p*exp(-2*q_p*((i*1.0/10000)/r0_p - 1)) !- e_p*e_p*exp(-2*q_p*((50000*1.0/10000)/r0_p - 1))enddo end subroutine potential !=============================================================================== !=============================================================================== subroutine energy_total(E, pos, ele, List, point) implicit none common/ ene / ptable_r, ptable_b common/ u_l / Natom, Length_List, rc, boxsize integer :: i, j integer :: Natom, length_List, Ir real :: pos(Natom, 3), pos_r(3) real :: r, rc, boxsize(3) real :: ptable_r(50000, 3), ptable_b(50000, 3), E, E_R, E_B integer :: point(Natom, 2), List(length_list), ele(Natom) E = 0 do i = 1, Natom ! 遍历系统所有原子，求系统总能量 E_R = 0 E_B = 0 do j = point(i, 1), (point(i, 2)-1) pos_r = (pos(i, - pos(List(j), )*boxsize!pos_r(1) = pos_r(1) - boxsize(1)*nint(pos_r(1)/boxsize(1)) ! 周期性边界条件 !pos_r(2) = pos_r(2) - boxsize(2)*nint(pos_r(2)/boxsize(2)) !pos_r(3) = pos_r(3) - boxsize(3)*nint(pos_r(3)/boxsize(3)) r = sqrt(sum(pos_r*pos_r)) if(r.lt.Rc) then !此处有Rc，故E_total和Rc有关，即晶胞大小和Rc有关； Ir = int(r*10000) E_R = E_R + ptable_r(Ir, ele(i) + ele(List(j)) - 1) E_B = E_B + ptable_b(Ir, ele(i) + ele(List(j)) - 1) endif enddo E = E + E_R - sqrt(E_B) enddo end subroutine energy_total !=============================================================================== TBsc.txt: &filename SampIn = '1.5cube.bdl' SampOut = 'result_AuAg.txt' / 谢谢大侠~ |
3楼2011-10-19 08:45:29
木子化十文武
金虫 (小有名气)
- 应助: 1 (幼儿园)
- 金币: 1638.6
- 红花: 7
- 帖子: 161
- 在线: 92.8小时
- 虫号: 1282742
- 注册: 2011-05-01
- 性别: MM
- 专业: 凝聚态物性 II ：电子结构
4楼2011-10-19 09:35:29
5楼2014-01-15 18:31:36
