[Wien] gcc-gfortran compilation problem

[Laurence Marks]

Many things:
0) gfortran is OK, but slower than ifort.
1) Don't try f2c or g77, you need a Fortran 90 compiler.
2) The ones you include which are warnings can be ignored.
3) For the parallel versions you need to use the appropriate mpi
compilers/includes, and since you are not correctly linking with mpif.h you
don't have this.
4) You will need to look in the relevant compile.msg files for some of the
errors, but I suspect that you don't have lapack libraries correctly
specified.

It is normally simpler to use Intel's ifort which is much faster
(particularly the mkl libraries).

On Mon, Jan 7, 2013 at 12:11 PM, Paweł Ficek <mozg100 at gmail.com> wrote:

> Dear users and developers
>
> I have encountered a problem while compiling WIEN2k ver 12.1.
> I am running a machine with system Fedora 16 (64 bit version) and with
> Intel Core 2 processor. My compiler is gcc-gfortran. I have ATLAS math
> library installed.
>
> During compilation process I can see several messages similar to this:
>
> ###############################
>
>       assign 2021 to iform1
>                            1
> Warning: Deleted feature: ASSIGN statement at (1)
> init.f:264.17:
>
>           READ(9,iform1) (CLM(I,L,JATOM),I=1,JRJ)
>                  1
> Warning: Deleted feature: ASSIGNED variable in FORMAT tag at (1)
>
> ###############################
>
> and this:
>
> ###############################
>
>       CALL CFFTI1 (N,WSAVE(IW1),WSAVE(IW2))
>                                 1
> Warning: Type mismatch in argument 'ifac' at (1); passed REAL(8) to
> INTEGER(4)
> fftpack_helpers.f:366.40:
>
>       CALL CFFTF1 (N,C,WSAVE,WSAVE(IW1),WSAVE(IW2))
>                                         1
> Warning: Type mismatch in argument 'ifac' at (1); passed REAL(8) to
> INTEGER(4)
> fftpack_helpers.f:122.29:
>
> ###############################
>
> And this results with this message at the end of compilation process:
>
> ###############################
>
> Compile time errors (if any) were:
> SRC_aim/compile.msg:make[1]: *** [aim] Error 1
> SRC_aim/compile.msg:make: *** [real] Error 2
> SRC_aim/compile.msg:make[1]: *** [aimc] Error 1
> SRC_aim/compile.msg:make: *** [complex] Error 2
> SRC_dipan/compile.msg:make: *** [dipan] Error 1
> SRC_filtvec/compile.msg:make[1]: *** [filtvec] Error 1
> SRC_filtvec/compile.msg:make: *** [real] Error 2
> SRC_filtvec/compile.msg:make[1]: *** [filtvecc] Error 1
> SRC_filtvec/compile.msg:make: *** [complex] Error 2
> SRC_hf/compile.msg:Error: Syntax error in array constructor at (1)
> SRC_hf/compile.msg:Error: Syntax error in array constructor at (1)
> SRC_hf/compile.msg:make[1]: *** [calc_exhfvv.o] Error 1
> SRC_hf/compile.msg:make: *** [real] Error 2
> SRC_hf/compile.msg:Error: Syntax error in array constructor at (1)
> SRC_hf/compile.msg:Error: Syntax error in array constructor at (1)
> SRC_hf/compile.msg:make[1]: *** [calc_exhfvv.o] Error 1
> SRC_hf/compile.msg:make: *** [complex] Error 2
> SRC_hf/compile.msg:modules_tmp_.F:182: Error: Can't open included file
> 'mpif.h'
> SRC_hf/compile.msg:make[1]: *** [modules.o] Error 1
> SRC_hf/compile.msg:make: *** [rp] Error 2
> SRC_hf/compile.msg:modules_tmp_.F:182: Error: Can't open included file
> 'mpif.h'
> SRC_hf/compile.msg:make[1]: *** [modules.o] Error 1
> SRC_hf/compile.msg:make: *** [cp] Error 2
> SRC_kgen/compile.msg:Error: Logicals at (1) must be compared with
> .eqv. instead of .eq.
> SRC_kgen/compile.msg:make: *** [arbmsh.o] Error 1
> SRC_lapw0/compile.msg:Error: Logicals at (1) must be compared with
> .neqv. instead of .ne.
> SRC_lapw0/compile.msg:Error: Logicals at (1) must be compared with
> .eqv. instead of .eq.
> SRC_lapw0/compile.msg:Error: Logicals at (1) must be compared with
> .eqv. instead of .eq.
> SRC_lapw0/compile.msg:make[1]: *** [lapw0.o] Error 1
> SRC_lapw0/compile.msg:make: *** [seq] Error 2
> SRC_lapw0/compile.msg:modules.F:22: Error: Can't open included file
> 'mpif.h'
> SRC_lapw0/compile.msg:make[1]: *** [modules.o] Error 1
> SRC_lapw0/compile.msg:make: *** [para] Error 2
> SRC_lapw1/compile.msg:make[1]: *** [lapw1] Error 1
> SRC_lapw1/compile.msg:make: *** [real] Error 2
> SRC_lapw1/compile.msg:make[1]: *** [lapw1c] Error 1
> SRC_lapw1/compile.msg:make: *** [complex] Error 2
> SRC_lapw1/compile.msg:modules_tmp_.F:33: Error: Can't open included
> file 'mpif.h'
> SRC_lapw1/compile.msg:make[1]: *** [modules.o] Error 1
> SRC_lapw1/compile.msg:make: *** [rp] Error 2
> SRC_lapw1/compile.msg:modules_tmp_.F:33: Error: Can't open included
> file 'mpif.h'
> SRC_lapw1/compile.msg:make[1]: *** [modules.o] Error 1
> SRC_lapw1/compile.msg:make: *** [cp] Error 2
> SRC_lapw2/compile.msg:make[1]: *** [lapw2] Error 1
> SRC_lapw2/compile.msg:make: *** [real] Error 2
> SRC_lapw2/compile.msg:make[1]: *** [lapw2c] Error 1
> SRC_lapw2/compile.msg:make: *** [complex] Error 2
> SRC_lapw2/compile.msg:modules_tmp_.F:47: Error: Can't open included
> file 'mpif.h'
> SRC_lapw2/compile.msg:make[1]: *** [modules.o] Error 1
> SRC_lapw2/compile.msg:make: *** [rp] Error 2
> SRC_lapw2/compile.msg:modules_tmp_.F:47: Error: Can't open included
> file 'mpif.h'
> SRC_lapw2/compile.msg:make[1]: *** [modules.o] Error 1
> SRC_lapw2/compile.msg:make: *** [cp] Error 2
> SRC_lapw7/compile.msg:make[1]: *** [lapw7] Error 1
> SRC_lapw7/compile.msg:make: *** [real] Error 2
> SRC_lapw7/compile.msg:make[1]: *** [lapw7c] Error 1
> SRC_lapw7/compile.msg:make: *** [complex] Error 2
> SRC_lapwdm/compile.msg:make[1]: *** [lapwdm] Error 1
> SRC_lapwdm/compile.msg:make: *** [real] Error 2
> SRC_lapwdm/compile.msg:make[1]: *** [lapwdmc] Error 1
> SRC_lapwdm/compile.msg:make: *** [complex] Error 2
> SRC_lapwso/compile.msg:make: *** [lapwso] Error 1
> SRC_mini/compile.msg:make: *** [mini] Error 1
> SRC_mixer/compile.msg:make: *** [mixer] Error 1
> SRC_pairhess/compile.msg:make: *** [pairhess] Error 1
> SRC_qtl/compile.msg:make: *** [qtl] Error 1
> SRC_structeditor/compile.msg:make[1]: *** [ncmsymmetry] Error 1
> SRC_structeditor/compile.msg:make: *** [all] Error 2
> SRC_vecpratt/compile.msg:make[1]: *** [vecpratt] Error 1
> SRC_vecpratt/compile.msg:make: *** [real] Error 2
> SRC_vecpratt/compile.msg:make[1]: *** [vecprattc] Error 1
> SRC_vecpratt/compile.msg:make: *** [complex] Error 2
> SRC_structeditor/SRC_ncmsymmetry/compile.msg:make: *** [ncmsymmetry] Error
> 1
>
> ###################################
>
> This problem results in improper working of the software. When I try
> to calculate one of example struct files provided with WIEN2k (in this
> case - coo.struct):
>
> ###################################
>
> At line 138 of file insld.f (unit = 6, file = 'coo.outputst')
> Fortran runtime error: Expected INTEGER for item 1 in formatted
> transfer, got REAL
> (/,'WARNING: R0=",f8.6," for atom',i5," Z=",f6.2," too big. Use 0.0001",/)
>                                    ^
> 0.000u 0.000s 0:10.64 0.0%      0+0k 0+64io 0pf+0w
> error: command   /root/WIEN/lstart lstart.def   failed
>
>    stop error
>
> ##################################
>
> I "did my homework" and found out that this regards a function that
> was present in fortran 77, deprecated in fortran 90 and deleted in
> fortran 95. But as I can see script for configuring WIEN2k is prepared
> for usage gfortran so I suspect that there is simple way of solving
> this.
>
> I have entertained an idea of changing compiler to g77 but as it turns
> out I could not find a version compatible with 64 bit system. I also
> resorted to (and failed) attempts of using f2c as a compiler.
>
> I searched trough Manual, FAQ and the mailing lists but I did not find
> a solution. I found one similar but unanswered post on a mailing list.
> Please point me in the right direction. Should I change my compiler
> (if it is the case, then which should i chose for problemless
> compilation)? Or did I forget/miss something?
>
> Best regards
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130107/4fe7189a/attachment.htm>