Error in compiling CP2K 2.6

[Matthias Krack]

Dear Hang Xiao,

the pre-processor flags are case sensitive.Just try -D__parallel instead of 
-D__PARALLEL.

Moreover note that the valid DFLAGS for v2.6 have been changed w.r.t. v2.5. 
-D__GFORTRAN and -D__BLACS have been dropped if I am not mistaken and thus 
just
-D__FFTW3 -D__parallel -D__SCALAPACK should work already.

HTH,

Matthias


On Thursday, 5 March 2015 02:43:50 UTC+1, Hang Xiao wrote:
>
> Dear Users,
>
> I have been trying to compile cp2k version 2.6.0 on a ubuntu 12.04 virtual 
> machine using the following arch file:
>
> CC       = cc
>
> CPP      =
>
> FC       = mpif90
>
> LD       = mpif90
>
> AR       = ar -r
>
> DFLAGS   = -D__GFORTRAN -D__FFTSG -D__PARALLEL -D__BLACS -D__SCALAPACK 
> -D__FFTW3 
>
> CPPFLAGS =
>
> FCFLAGS  = $(DFLAGS)  -ffree-form -O2 -ffast-math -march=opteron -cpp -g
>
> LDFLAGS  = $(FCFLAGS)
>
> LIBS     = -L/usr/lib -lscalapack-openmpi -lblacsF77init-openmpi -lblacs-openmpi 
> -llapack -lblas   -lfftw3
>
>  
>
> OBJECTS_ARCHITECTURE = machine_gfortran.o
>
>
>
> Using this arch file, I am able to compile CP2K 2.5. With this 
> "successful" arch file, in the same computer, I couldn't compile CP2K 2.6. 
> The errors are:
>
>
> Error: Symbol 'gcd_max' at (1) has no IMPLICIT type
>
> /home/xxx007/cp2k-code/cp2k/src/fm/cp_blacs_env.F:209.16:
>
>  
>
>           DO ipe=1,CEILING(SQRT(REAL(npe,dp)))
>
>                 1
>
> Error: Symbol 'ipe' at (1) has no IMPLICIT type
>
> /home/xxx007/cp2k-code/cp2k/src/fm/cp_blacs_env.F:210.16:
>
>  
>
>              jpe=npe/ipe
>
>                 1
>
> Error: Symbol 'jpe' at (1) has no IMPLICIT type
>
> /home/xxx007/cp2k-code/cp2k/src/fm/cp_blacs_env.F:201.27:
>
>  
>
>        my_blacs_grid_layout=BLACS_GRID_SQUARE
>
>                            1
>
> Error: Symbol 'my_blacs_grid_layout' at (1) has no IMPLICIT type
>
> /home/xxx007/cp2k-code/cp2k/src/fm/cp_blacs_env.F:238.24:
>
>  
>
>      my_blacs_repeatable = .FALSE.
>
>                         1
>
> Error: Symbol 'my_blacs_repeatable' at (1) has no IMPLICIT type
>
> /home/xxx007/cp2k-code/cp2k/src/fm/cp_blacs_env.F:230.17:
>
>  
>
>      my_row_major=.TRUE.
>
>                  1
>
> Error: Symbol 'my_row_major' at (1) has no IMPLICIT type
>
> /home/xxx007/cp2k-code/cp2k/src/fm/cp_blacs_env.F:190.10:
>
>  
>
>      npcol=1
>
>           1
>
> Error: Symbol 'npcol' at (1) has no IMPLICIT type
>
> /home/xxx007/cp2k-code/cp2k/src/fm/cp_blacs_env.F:191.8:
>
>  
>
>      npe  =blacs_env%n_pid
>
>         1
>
> Error: Symbol 'npe' at (1) has no IMPLICIT type
>
> /home/xxx007/cp2k-code/cp2k/src/fm/cp_blacs_env.F:189.10:
>
>  
>
>      nprow=1
>
>           1
>
> Error: Symbol 'nprow' at (1) has no IMPLICIT type
>
> /home/xxx007/cp2k-code/cp2k/src/fm/cp_blacs_env.F:204.20:
>
>  
>
>        SELECT CASE (my_blacs_grid_layout)
>
>                     1
>
> Error: Argument of SELECT statement at (1) cannot be UNKNOWN
>
> make[3]: *** [cp_blacs_env.o] Error 1
>
> make[2]: *** [all] Error 2
>
> make[1]: *** [popt] Error 2
>
> make: *** [all] Error 2
>
>
> That's very weird. And I have searched these errors, but I couldn't find a 
> solution to this. I have tried gfortran 4.6, gfortran 4.9, openmpi 1.4.3 
> and openmpi 1.6.5, the errors always occur. 
>
>
> Have you guys seen this error? Is there any solution for this error?
>
>
> Thank you! 
>
>
> Regards,
>
>
> Hang Xiao
>
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