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@computername:~/WIEN2k/SRC_aim$ sed -n '173,176'p Makefile
.F.o:
@sed -e 's/^$(TYPE_COMMENT)//' $< >_tmp_.f90
@echo "$<: $(TYPE) version extracted"
$(FC) $(FFLAGS) -c _tmp_.f90
username@computername:~/WIEN2k/SRC_aim$ 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@computername:~/WIEN2k/SRC_aim$ gedit Makefile
username@computername:~/WIEN2k/SRC_aim$ sed -n '173,176'p Makefile
.F.o:
@sed -e 's/^$(TYPE_COMMENT)//' $< >_tmp_.F90
@echo "$<: $(TYPE) version extracted"
$(FC) $(FFLAGS) -c _tmp_.F90
username@computername:~/WIEN2k/SRC_aim$ 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.ma...@gmail.com>
Antwort an: l-ma...@northwestern.edu
An: Peter Blaha <pbl...@theochem.tuwien.ac.at>
Definition of .F missing in the Makefile, so _COMPLEX & _REAL not
defined for .F files.
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