我有下面的代码.应该读取二进制文件并产生特殊格式. (此代码是午睡代码的一部分.)但是，执行代码时收到以下错误:
I have a code as enclosed below. It is supposed to read a binary file and produce a special format. (This code is a part of siesta code.) However, I receive the following error when I execute the code:
At line 127 of file grid2cube.f (unit = 5, file = 'stdin') Fortran runtime error: Bad real number in item 0 of list inputfortran编译器和我已编译的主要代码的标志是:
The fortran compiler and flags that I have compiled the main code are:
FC =/usr/local/bin/mpif90 FFLAGS = -g -O2 FPPFLAGS = -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT LDFLAGS =
FC= /usr/local/bin/mpif90 FFLAGS=-g -O2 FPPFLAGS= -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT LDFLAGS=
此代码也使用相同的标志进行编译:
This code is also compiled with the same flag:
/usr/local/bin/mpif90 -c -g -O2 grid2cube.f /usr/local/bin/mpif90 -o grid2cube grid2cube.o
/usr/local/bin/mpif90 -c -g -O2 grid2cube.f /usr/local/bin/mpif90 -o grid2cube grid2cube.o
我还将"-O2"更改为"-O1"和"O0"，并重新编译了所有内容.但是产生了相同的错误.此外，我使用mpich-3.0.4和gfortran作为基础.
I also change "-O2" to "-O1" and "O0" and recompiled everything. But the same error was produced.Besides I am using mpich-3.0.4 and gfortran as the base.
请帮助我纠正此错误.
program grid2cube implicit none integer maxp, natmax, nskip parameter (maxp = 12000000) parameter (natmax = 1000) integer ipt, isp, ix, iy, iz, i, ip, natoms, np, . mesh(3), nspin, Ind, id(3), iix, iiy, . iiz, ii, length, lb integer is(natmax), izat(natmax) character sysname*70, fnamein*75, fnameout(2)*75, . fnamexv*75, paste*74, task*5, fform*12 double precision rho(maxp,2), rhot(maxp,2) double precision cell(3,3), xat(natmax,3), cm(3), rt(3), . delta(3), dr(3), residual external paste, lb c --------------------------------------------------------------------------- read(*,*) read(5,*) sysname read(5,*) task read(5,*) rt(1),rt(2),rt(3) read(5,*) nskip read(5,*) fform fnamexv = paste(sysname,'.XV') if (task .eq. 'rho') then fnamein = paste(sysname,'.RHO') else if (task .eq. 'drho') then fnamein = paste(sysname,'.DRHO') else if (task .eq. 'ldos') then fnamein = paste(sysname,'.LDOS') else if (task .eq. 'vt') then fnamein = paste(sysname,'.VT') else if (task .eq. 'vh') then fnamein = paste(sysname,'.VH') else if (task .eq. 'bader') then fnamein = paste(sysname,'.BADER') else write(6,*) 'Wrong task' write(6,*) 'Accepted values: rho, drho, ldos, vh, vt, bader' write(6,*) '(in lower case!!!!)' stop endif length = lb(fnamein) write(6,*) write(6,*) 'Reading grid data from file ',fnamein(1:length) c read function from the 3D grid -------------------------------------------- open( unit=1, file=fnamein, form=fform, status='old' ) if (fform .eq. 'unformatted') then read(1) cell else if (fform .eq. 'formatted') then do ix=1,3 read(1,*) (cell(iy,ix),iy=1,3) enddo else stop 'ERROR: last input line must be formatted or unformatted' endif write(6,*) write(6,*) 'Cell vectors' write(6,*) write(6,*) cell(1,1),cell(2,1),cell(3,1) write(6,*) cell(1,2),cell(2,2),cell(3,2) write(6,*) cell(1,3),cell(2,3),cell(3,3) residual = 0.0d0 do ix=1,3 do iy=ix+1,3 residual = residual + cell(ix,iy)**2 enddo enddo if (residual .gt. 1.0d-6) then write(6,*) write(6,*) 'ERROR: this progam can only handle orthogonal cells' write(6,*) ' with vectors pointing in the X, Y and Z directions' stop endif if (fform .eq. 'unformatted') then read(1) mesh, nspin else read(1,*) mesh, nspin endif write(6,*) write(6,*) 'Grid mesh: ',mesh(1),'x',mesh(2),'x',mesh(3) write(6,*) write(6,*) 'nspin = ',nspin write(6,*) do ix=1,3 dr(ix)=cell(ix,ix)/mesh(ix) enddo np = mesh(1) * mesh(2) * mesh(3) if (np .gt. maxp) stop 'grid2d: Parameter MAXP too small' C read(1) ( (rho(ip,isp), ip = 1, np), isp = 1,nspin) do isp=1,nspin Ind=0 if (fform .eq. 'unformatted') then do iz=1,mesh(3) do iy=1,mesh(2) read(1) (rho(Ind+ix,isp),ix=1,mesh(1)) Ind=Ind+mesh(1) enddo enddo else do iz=1,mesh(3) do iy=1,mesh(2) read(1,'(e15.6)') (rho(Ind+ix,isp),ix=1,mesh(1)) Ind=Ind+mesh(1) enddo enddo endif enddo C translate cell do ix=1,3 delta(ix) = rt(ix)/dr(ix) id(ix) = delta(ix) delta(ix) = rt(ix) - id(ix) * dr(ix) enddo do iz=1,mesh(3) do iy=1,mesh(2) do ix=1,mesh(1) iix=ix+id(1) iiy=iy+id(2) iiz=iz+id(3) if (iix .lt. 1) iix=iix+mesh(1) if (iiy .lt. 1) iiy=iiy+mesh(2) if (iiz .lt. 1) iiz=iiz+mesh(3) if (iix .gt. mesh(1)) iix=iix-mesh(1) if (iiy .gt. mesh(2)) iiy=iiy-mesh(2) if (iiz .gt. mesh(3)) iiz=iiz-mesh(3) if (iix .lt. 1) stop 'ix < 0' if (iiy .lt. 1) stop 'iy < 0' if (iiz .lt. 1) stop 'iz < 0' if (iix .gt. mesh(1)) stop 'ix > cell' if (iiy .gt. mesh(2)) stop 'iy > cell' if (iiz .gt. mesh(3)) stop 'iz > cell' i=ix+(iy-1)*mesh(1)+(iz-1)*mesh(1)*mesh(2) ii=iix+(iiy-1)*mesh(1)+(iiz-1)*mesh(1)*mesh(2) do isp=1,nspin rhot(ii,isp)=rho(i,isp) enddo enddo enddo enddo close(1) open( unit=3, file=fnamexv, status='old', form='formatted') read(3,*) read(3,*) read(3,*) read(3,*) natoms do i=1,natoms read(3,*) is(i),izat(i),(xat(i,ix),ix=1,3) enddo do i=1,natoms do ix=1,3 xat(i,ix)=xat(i,ix)+rt(ix)-delta(ix) if (xat(i,ix) .lt. 0.0) xat(i,ix)=xat(i,ix)+cell(ix,ix) if (xat(i,ix) .gt. cell(ix,ix)) . xat(i,ix)=xat(i,ix)-cell(ix,ix) enddo enddo close(3) if (nspin .eq. 1) then fnameout(1) = paste(fnamein,'.cube') else if (nspin .eq. 2) then fnameout(1) = paste(fnamein,'.UP.cube') fnameout(2) = paste(fnamein,'.DN.cube') else stop 'nspin must be either 1 or 2' endif do isp=1,nspin length = lb(fnameout(isp)) write(6,*) 'Writing CUBE file ',fnameout(isp)(1:length) C open( unit=2, file=fnameout(isp), status='new', form='formatted') open( unit=2, file=fnameout(isp), form='formatted') length = lb(fnameout(isp)) write(2,*) fnameout(isp)(1:length) write(2,*) fnameout(isp)(1:length) write(2,'(i5,4f12.6)') natoms, 0.0,0.0,0.0 do ix=1,3 ii = mesh(ix)/nskip if (ii*nskip .ne. mesh(ix)) ii = ii+1 write(2,'(i5,4f12.6)') . ii,(cell(ix,iy)/ii,iy=1,3) enddo do i=1,natoms write(2,'(i5,4f12.6)') izat(i),0.0,(xat(i,ix),ix=1,3) enddo do ix=1,mesh(1),nskip do iy=1,mesh(2),nskip write(2,'(6e13.5)') . (rhot(ix+(iy-1)*mesh(1)+(iz-1)*mesh(1)*mesh(2),isp), . iz=1,mesh(3),nskip) enddo enddo close(2) enddo write(6,*) end CHARACTER*(*) FUNCTION PASTE( STR1, STR2 ) C CONCATENATES THE STRINGS STR1 AND STR2 REMOVING BLANKS IN BETWEEN C Writen by Jose M. Soler CHARACTER*(*) STR1, STR2 DO 10 L = LEN( STR1 ), 1, -1 IF (STR1(L:L) .NE. ' ') GOTO 20 10 CONTINUE 20 PASTE = STR1(1:L)//STR2 END INTEGER FUNCTION LB ( STR1 ) C RETURNS THE SIZE IF STRING STR1 WITH BLANKS REMOVED C Writen by P. Ordejon from Soler's paste.f CHARACTER*(*) STR1 DO 10 L = LEN( STR1 ), 1, -1 IF (STR1(L:L) .NE. ' ') GOTO 20 10 CONTINUE 20 LB = L END推荐答案
错误行处的语句是:
read(5,*) rt(1),rt(2),rt(3)这是一个列表导向的格式化读物.正如您在注释中指出的那样，您正在尝试读取二进制(未格式化)数据.那行不通.上面的语句期望使用格式化的数据，即带有人类可读数字的文本.
This is is a list-directed formatted read. As you indicated in the comment, you are trying to read binary (unformatted) data. That cannot work. The statement above expects formatted, data, that means text with human readable numbers.
预连接单元5也是标准输入.如果您首先读取未格式化的数据(使用read(5,*) sysname)，则该功能不适用于未格式化的数据.
Also the pre-connected unit 5 is standard input. It shouldn't work for unformatted data if you first read formatted from it (with read(5,*) sysname).
侧面说明:标准输入的数字5尚未标准化，但实际上是一个安全的假设.但是我还是用*而不是5.
Side note: the number 5 for standard input is not standardized, but is quite a safe assumption in practice. But I would use * instead of 5 anyway.
回复评论: (*,*)也无法工作.通常，只要您提供格式(括号中要读取或写入的第二个参数)，便会进行格式化的I/O.格式是*还是其他名称都没关系.您不能以这种方式读取未格式化的数据.您必须使用任何可能的access打开form=unformatted进行未格式化读取的文件，然后使用以下命令进行读取:
Response to a comment: The (*,*) also cannot work. Generally, whenever you provide a format, which is the second argument in the parenthesis to read or write, you do formatted i/o. It doesn't matter if the format is * or something different. You cannot read unformatted data this way. You have to open a file for the unformatted read with form=unformatted with any possible access and read it with:
read(file_unit_number) rt(1),rt(2),rt(3)如果您不能以文本形式读取数据文件中的数字，则不能使用格式化的读取.
If you cannot read the numbers in the data file as a text you cannot use formatted read.