[Wien] Fwd: Severe bug in SRC_aim

[Gavin Abo]

Can you also edit the Makefile (and Makefile.orig) for SRC_aim in WIEN2k 
21.1 so that it compiles with gfortran?  It may be enough to change the 
two instances of lower case .f90 under the .F.o to upper case .F90. I 
have not tried compiling with those changes with ifort but those changes 
likely will not affect it.  On the other hand, it compiles without error 
after those changes with gfortran as seen in the Linux (Ubuntu 20.04.3 
LTS) terminal output below.


---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------

username at computername:~/WIEN2k/SRC_aim$ sed -n '173,176'p Makefile
.F.o:
     @sed -e 's/^$(TYPE_COMMENT)//'   $< >_tmp_.f90
     @echo "$<: $(TYPE) version extracted"
     $(FC) $(FFLAGS) -c _tmp_.f90
username at computername:~/WIEN2k/SRC_aim$ make complex
...
interst.F: COMPLEX version extracted
gfortran  -ffree-form -O2 -ftree-vectorize -march=native 
-ffree-line-length-none -ffpe-summary=none -c _tmp_.f90
_tmp_.f90:76:2:

    76 | #ifdef INTEL_VML
       |  1
Warning: Illegal preprocessor directive
...
gfortran -o ./aimc moduls.o charge.o  gbass.o  gener.o  aim.o main1.o  
outin.o  radial.o  reduc.o  rsur.o rotat.o  rotate.o rotato.o  rotdef1.o 
sternb.o sum.o  vnorm.o  ylm.o  dtylm.o sumd.o  grhosphe.o dradial.o  
gen_change.o  rotat_back.o rotate_back.o gen_brav.o  interst.o  
sphere.o  init.o  onestep.o rsurf.o  gauleg.o  critic.o  surf.o 
integrho.o follow.o interp.o cputim.o jacobi.o ludcmp.o spline.o doit.o 
dtdtylm.o sumdd.o hrhosphe.o matprod.o readcs.o dipole.o rho.o cossin.o  
intlib.o davint.o d1mach.o sortag.o follown.o SplineFit.o CheckCSpline.o 
-ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none 
-ffpe-summary=none -L../SRC_lib -L/home/username/OpenBLAS-0.3.15 
-lopenblas -lpthread
/usr/bin/ld: interst.o: in function `interst_':
_tmp_.f90:(.text+0x1f9): undefined reference to `vzcis_'
/usr/bin/ld: _tmp_.f90:(.text+0x2e6): undefined reference to `vzcis_'
/usr/bin/ld: _tmp_.f90:(.text+0x64e): undefined reference to `vzcis_'
/usr/bin/ld: _tmp_.f90:(.text+0x79e): undefined reference to `vzcis_'
collect2: error: ld returned 1 exit status
make[1]: *** [Makefile:96: aimc] Error 1
make[1]: Leaving directory '/home/username/WIEN2k/SRC_aim'
make: *** [Makefile:88: complex] Error 2


username at computername:~/WIEN2k/SRC_aim$ gedit Makefile
username at computername:~/WIEN2k/SRC_aim$ sed -n '173,176'p Makefile
.F.o:
     @sed -e 's/^$(TYPE_COMMENT)//'   $< >_tmp_.F90
     @echo "$<: $(TYPE) version extracted"
     $(FC) $(FFLAGS) -c _tmp_.F90
username at computername:~/WIEN2k/SRC_aim$ make complex
...
gfortran -o ./aim moduls.o charge.o  gbass.o  gener.o  aim.o main1.o  
outin.o  radial.o  reduc.o  rsur.o rotat.o  rotate.o rotato.o  rotdef1.o 
sternb.o sum.o  vnorm.o  ylm.o  dtylm.o sumd.o  grhosphe.o dradial.o  
gen_change.o  rotat_back.o rotate_back.o gen_brav.o  interst.o  
sphere.o  init.o  onestep.o rsurf.o  gauleg.o  critic.o  surf.o 
integrho.o follow.o interp.o cputim.o jacobi.o ludcmp.o spline.o doit.o 
dtdtylm.o sumdd.o hrhosphe.o matprod.o readcs.o dipole.o rho.o cossin.o  
intlib.o davint.o d1mach.o sortag.o follown.o SplineFit.o CheckCSpline.o 
-ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none 
-ffpe-summary=none -L../SRC_lib -L/home/username/OpenBLAS-0.3.15 
-lopenblas -lpthread
make[1]: Leaving directory '/home/username/WIEN2k/SRC_aim'

---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------

Thanks,

Gavin

On 9/29/2021 1:05 AM, Peter Blaha wrote:
> Dear WIEN2k users,
>
> Unfortunately there is a bug in the Makefile for SRC_aim in WIEN2k_21
>
> Please edit the Makefile (and Makefile.orig) and insert:
>
> ...
> .SUFFIXES:    .frc
> .SUFFIXES:    .F                  # <--- insert this line
> .SUFFIXES:    .frc90
> ...
> and replace at the bottom:
> .frc90.o:     by
> .F.o:
>
> Recompile with siteconfig  or   make / make complex
>
> Regards
>
> -------- Weitergeleitete Nachricht --------
> Betreff: Severe bug in SRC_aim
> Datum: Tue, 28 Sep 2021 17:21:34 -0500
> Von: Laurence Marks <laurence.marks at gmail.com>
> Antwort an: L-marks at northwestern.edu
> An: Peter Blaha <pblaha at theochem.tuwien.ac.at>
>
> Definition of .F missing in the Makefile, so _COMPLEX & _REAL not
> defined for .F files.
>
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