[Wien] gcc-gfortran compilation problem

[Paweł Ficek]

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