Hello Eduardo, Thanks for your answer. I'll try it. By the way, which linux distribution and fortran compiler do you recommend me to use?
Thanks in advance, John 2008/11/3 Eduardo Anglada <[EMAIL PROTECTED]> > Hello, > > On 01/11/2008, at 11:48, Johnny Dry wrote: > > Hello Eduardo, > > I'm getting the error: > > > ---------------------------------------------------------------------------------------------- > plrho.f: In program `plrho': > plrho.f:38: > real, allocatable :: > ^ > Invalid type-declaration attribute at (^) -- must be one of: > DIMENSION(array-spec), EXTERNAL, INTRINSIC, PARAMETER, or SAVE > plrho.f:39: > . f(:,:) > ^ > Expression at (^) has incorrect data type or rank for its context > plrho.f:39: > . f(:,:) > ^ > Expression at (^) has incorrect data type or rank for its context > plrho.f:39: > . f(:,:) > ^ > Expression at (^) has incorrect data type or rank for its context > plrho.f:39: > . f(:,:) > ^ > Expression at (^) has incorrect data type or rank for its context > plrho.f:39: > . f(:,:) > 1 > plrho.f:50: (continued): > open( unit=1, file='plrho.dat', > 2 > Invalid declaration of or reference to symbol `f' at (2) [initially seen at > (1)] > plrho.f:73: > allocate( f(np,2) ) > ^ > Invalid declaration of or reference to symbol `allocate' at (^) [initially > seen at (^)] > plrho.f:73: > allocate( f(np,2) ) > ^ > Invalid form for assignment statement at (^) > iorho.f: In subroutine `iorho': > plrho.f:70: warning: > call iorho( 'read', fname, dcell, mesh, nsm, np, nspin, > 1 > iorho.f:11: (continued): > subroutine iorho( task, fname, cell, mesh, nsm, maxp, nspin, > 2 > Argument #8 (named `f') of `iorho' is one type at (2) but is some other > type at (1) [info -f g77 M GLOBALS] > plsurf.f: In subroutine `plsurf': > plrho.f:204: warning: > call plsurf( origin, cell, mesh, mesh, > 1 > plsurf.f:11: (continued): > SUBROUTINE PLSURF( ORIGIN, CELL, NMESH, NSPAN, > 2 > Argument #5 (named `f') of `plsurf' is one type at (2) but is some other > type at (1) [info -f g77 M GLOBALS] > plrho.f:204: warning: > call plsurf( origin, cell, mesh, mesh, > 1 > plsurf.f:11: (continued): > SUBROUTINE PLSURF( ORIGIN, CELL, NMESH, NSPAN, > 2 > Argument #8 (named `color') of `plsurf' is one type at (2) but is some > other type at (1) [info -f g77 M GLOBALS] > > > g77 doesn't compile f90, so you have to use a f90 compiler. > > > > [EMAIL PROTECTED] Plrho]$ f95 plrho.f -lX11 -lpgplot -o plrho > icolor.f:179.72: > Included at plrho.f:223: > > IF(J.GT.97.OR.J.LT.1)PAUSE > 1 > Warning: Obsolete: PAUSE statement at (1) > plsurf.f:176.72: > Included at plrho.f:226: > > IF (ALLHGH .OR. ALLLOW) GOTO 10 > 1 > plsurf.f:244.72: > Included at plrho.f:226: > > 10 ENDDO > 2 > Warning: Obsolete: GOTO at (1) jumps to END of construct at (2) > /usr/bin/ld: cannot find -lpgplot > collect2: ld returned 1 exit status > > > The f95 can't find the pgplot libraries. You usually can specify its > location using the -L flag. > > > > -------------------------------------------------------------------------------------------------------- > ********************************************************************* > I've compiled pgplot with GNU f77 compiler and trying to use the same > compiler for plrho, which I think is the source of error. Also I have tried > to compile the Denchar Util with f95 compiler, that I have used for Siesta, > I got an error like: > ********************************************************************* > > --------------------------------------------------------------------------------------------------------- > [EMAIL PROTECTED] Src]$ make denchar > f95 -o denchar \ > m_denchar_init.o m_denchar_geom.o m_denchar_io.o > m_denchar_neighb.o m_denchar_work.o denchar.o precision.o recipes.o > f2kcli.o bessph.o chkdim.o dismin.o dot.o iodm.o memory.o paste.o radfft.o > io.o spatial.o volcel.o parallel.o parallelsubs.o memoryinfo.o sys.o > listsc.o atmparams.o atmfuncs.o atm_types.o m_memory.o radial.o > spher_harm.o basis_io.o basis_types.o pseudopotential.o chemical.o xml.o > files.o nag.o pxf.o \ > libfdf.a dc_lapack.a liblapack.a libblas.a dc_lapack.a > liblapack.a libblas.a > f2kcli.o: In function `__f2kcli__get_command': > /home/bias/siesta-2.0.1/Src/f2kcli.F90:83: undefined reference to `iargc_' > /home/bias/siesta-2.0.1/Src/f2kcli.F90:87: undefined reference to `getarg_' > f2kcli.o: In function `__f2kcli__get_command_argument': > /home/bias/siesta-2.0.1/Src/f2kcli.F90:185: undefined reference to `iargc_' > /home/bias/siesta-2.0.1/Src/f2kcli.F90:199: undefined reference to > `getarg_' > /home/bias/siesta-2.0.1/Src/f2kcli.F90:212: undefined reference to > `getarg_' > f2kcli.o: In function `__f2kcli__command_argument_count': > /home/bias/siesta-2.0.1/Src/f2kcli.F90:122: undefined reference to `iargc_' > collect2: ld returned 1 exit status > make: *** [denchar] Error 1 > > ------------------------------------------------------------------------------------------------- > > > Which vendor provided the f95 compiler? Once you know the vendor take a > look at: > /home/bias/siesta-2.0.1/Src/f2kcli_manual.txt In that file you can find > howto compile the > f2kcli module. > > Best, > Eduardo > > > > ******************************************* > I'm fairly confused now which compiler to use for using Siesta and Utils. > > Note: Siesta works fine now :) > > Thanks, > > Regards, > > ------------------------------ > *From:* Eduardo Anglada <[EMAIL PROTECTED]> > *To:* [email protected] > *Sent:* Thursday, October 30, 2008 9:55:07 AM > *Subject:* Re: [SIESTA-L] Plrho compilation problem > > > Hello > You have to use the same compiler for the utils and for siesta. > Could you please post the error message? > Best, > Eduardo > > On 29/10/2008, at 18:17, Johnny Dry wrote: > > Hello Siesta users, > > I'm using: > > * Mandriva Linux 2008 > * g95 compiler > * Siesta 2.0.1 > > I've compiled these packages: > > * Siesta > * Utils from Andre Postnikov (xv2xsf, ...) > * General Utils (eig2dos, gnubands, ...) > * xCrysDen package > * JMol package > > using g95 Fortran compiler. I can now run Siesta and simulate the first two > examples. And I can see the atoms in both xCrysDen and Jmol. > > As a next step, I tried to investigate electron density, total energy, > wavefunctions, etc using plrho. > > So, I tried firstly using g95 (GNU Fortran) but it did not work for > pgplot. Then, I've downloaded Intel Fortran Compiler and F77 compiler and > tried the following with both of these compilers: > > * Downloaded and compiled pgplot5.2 (With g77 it is straightforward, and > with ifc, I've modified the makefile (cheated it:))) > * Tried to install plrho, but I couldn not in either case. So, the > question is, > > *Which compiler is ideal for this system to install pgplot and plrho?* I've > read some threads in the mail list, but could not have them working:( > > Any help is appreciated. > > Regards, > John > > > > > > >
