[Wien] Wien Installation
Gavin Abo
gsabo at crimson.ua.edu
Mon Jun 8 14:18:01 CEST 2020
> In terms of OpenBLAS-0.3.9 libraries, in my OpenBLAS-0.3.9/lib, there
> are several files as the below: libopenblas_nehalemp-r0.3.9.a,
> libopenblas_nehalemp-r0.3.9.so, libopenblas.so, libopenblas.so.0,
> libopenblas.a. Are they as same as yours?
I have the following, but you have the same one named "libopenblas.so"
that I use.
username at computername:~/WIEN2k$ ls ~/OpenBLAS-0.3.9/*.a
~/OpenBLAS-0.3.9/*.so
/home/username/OpenBLAS-0.3.9/libopenblas.a
/home/username/OpenBLAS-0.3.9/libopenblas_barcelonap-r0.3.9.a
/home/username/OpenBLAS-0.3.9/libopenblas_barcelonap-r0.3.9.so
/home/username/OpenBLAS-0.3.9/libopenblas.so
> In addition, are there commands such as lapw0_mpi, lapw1_mpi and
> lapw1c_mpi generated by installing with gfortran+OpenBLAS, just like
> by installing with ifort?
No, the Intel Parallel Studio XE 2020 Cluster Edition has the Intel MPI
Library [1] that provides intelmpi making it easy to build the WIEN2k
*_mpi files. For gfortran, it can be done but it is extra work as one
has to install scalapack [2] and MPI (such as OpenMPI [3]) separately
and then include them in the parallel compiler settings of WIEN2k in
order to build the files.
[1]
https://software.intel.com/content/www/us/en/develop/tools/parallel-studio-xe.html
[2] http://www.netlib.org/scalapack/
[3] https://www.open-mpi.org/software/ompi/v4.0/
>
> Then during ./siteconfig_lapw, I choose O to set libraries
> “R_LIBS(LAPACK+BLAS)”, then how to set the “Real libraries”? Would you
> like to tell me how set the “Real libraries” parameter so that could
> obtain the result just like your path for R_LIBS as
> “-L/home/username/OpenBLAS-0.3.9 -lopenblas -llapack_lapw –lpthread”?
>
> In my setting, I did a couple of tries and obtain three kinds of
> results as below:
>
> 1.When I set the R_LIBS such as
> /home/username/OpenBLAS-0.3.9/lib/libopenblas.so (or libopenblas.so.0,
> or libopenblas_nehalemp-r0.3.9.so), then the massage is: /usr/bin/ld:
> warning: libgfortran.so.3, needed by
> /home-yw/Soft/OpenBLAS-0.3.9/lib/libopenblas.so, may conflict with
> libgfortran.so.5.
>
> 2.When I set the R_LIBS such as /home/username/OpenBLAS-0.3.9/lib or
> /home/username/OpenBLAS-0.3.9, then the massage is: file not
> recognized: Is a directory.
>
> 3.When I set he R_LIBS such as /home/username/OpenBLAS-0.3.9/lib/
> libopenblas_nehalemp-r0.3.9.a (or libopenblas.a), then the error
> massage is much, including:
> /home-yw/Soft/OpenBLAS-0.3.9/lib/libopenblas_nehalemp-r0.3.9.a(blas_server.o):
> In function `goto_set_num_threads': blas_server.c:(.text+0x7f3):
> undefined reference to `pthread_create'.
>
> All above relating files were attached.
Attached is copy of my compile.msg from SRC_aim that you can compare to
yours.
Below is what I used for a basic WIEN2k 19.2 install that should work
for serial and k-point parallel calculations (but won't work for mpi
calculations). Of note, it looks like you will need to replace
"/home/username/OpenBLAS-0.3.9" with "/home-yw/Soft/OpenBLAS-0.3.9/lib"
on your system. Also, you might notice below that the "-llapack_lapw"
of WIEN2k is not needed since -lopenblas contains it own lapack library.
username at computername:~/WIEN2k$ ls WIEN2k_INSTALLDATE
WIEN2k_INSTALLDATE
username at computername:~/WIEN2k$ rm WIEN2k_INSTALLDATE
username at computername:~/WIEN2k$ ./siteconfig
...
continue or stop (c/s) c
...
Selection: LG
...
Press RETURN to continue
...
Your compiler: gfortran
...
Your compiler: gcc
...
Would you like to use LIBXC (that you have installed - usually not
needed)? (y,N):
N
...
Do you want to use FFTW (recommended, but for sequential code not
required)? (Y,n): n
...
Selection: R
Real libraries=-L/home/username/OpenBLAS-0.3.9 -lopenblas -lpthread
...
Current settings:
M OpenMP switch: -fopenmp
O Compiler options: -ffree-form -O2 -ftree-vectorize
-march=native -ffree-line-length-none -ffpe-summary=none
L Linker Flags: $(FOPT) -L../SRC_lib
P Preprocessor flags '-DParallel'
R R_LIBS (LAPACK+BLAS): -L/home/username/OpenBLAS-0.3.9
-lopenblas -lpthread
F FFTW options:
FFTW-LIBS:
X LIBX options:
LIBXC-LIBS:
S Save and Quit
To change an item select option.
Selection: S
...
Shared Memory Architecture? (y/N):y
Do you know/need a command to bind your jobs to specific nodes?
(like taskset -c). Enter N / your_specific_command: N
...
(y/N) N
...
Selection: Q
...
Selection: A
...
Compile time errors (if any) were:
Check file compile.msg in the corresponding SRC_* directory for the
compilation log and more info on any compilation problem.
...
Please enter the full path of the perl program: /usr/bin/perl
...
Please enter the full path to your temporary directory: /tmp
...
username at computername:~/WIEN2k$ userconfig
...
username at computername:~/WIEN2k$ gedit ~/.bashrc
username at computername:~/WIEN2k$ grep LD_LIBRARY ~/.bashrc
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/username/OpenBLAS-0.3.9
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rm -f *.o _tmp_.* *.P .real .complex *~ *.mod
if [ -f .complex ]; then \
make clean; \
fi
touch .real
make TYPE='REAL' TYPE_COMMENT='!_REAL' ./aim
make[1]: Entering directory '/home/username/WIEN2k/SRC_aim'
moduls.frc: REAL version extracted
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c moduls_tmp.f
mv moduls_tmp.o moduls.o
rm moduls_tmp.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c charge.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c gbass.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c gener.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c aim.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c main1.f
outin.frc: REAL version extracted
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c outin_tmp.f
mv outin_tmp.o outin.o
rm outin_tmp.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c radial.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c reduc.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c rsur.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c rotat.f
rotat.f:11:72:
11 | 20 DOTPRO=DOTPRO+VT(J)*ROTLOC(JC,J)
| 1
Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 20 at (1)
rotat.f:12:72:
12 | 10 VN(JC)=DOTPRO
| 1
Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 10 at (1)
rotat.f:14:72:
14 | 30 VT(J)= VN(J)
| 1
Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 30 at (1)
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c rotate.f
rotate.f:10:82:
10 | 20 DOTPRO=DOTPRO+VT(J)*IZ(J,Jc)
| 1
Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 20 at (1)
rotate.f:11:74:
11 | 10 VN(JC)=DOTPRO+TAU(JC)*A(JC)
| 1
Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 10 at (1)
rotate.f:13:74:
13 | 30 VT(J)= VN(J)
| 1
Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 30 at (1)
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c rotato.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c rotdef1.f
rotdef1.f:28:44:
28 | 26 X=X+IZ(J,1,I)*POS(J,INDEX)
| 1
Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 26 at (1)
rotdef1.f:33:47:
33 | 27 Y=Y+IZ(J,2,I)*POS(J,INDEX)
| 1
Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 27 at (1)
rotdef1.f:38:50:
38 | 28 Z=Z+IZ(J,3,I)*POS(J,INDEX)
| 1
Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 28 at (1)
sternb.frc: REAL version extracted
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c sternb_tmp.f
sternb_tmp.f:60:72:
60 | 10 TAUP(I)=TAUP(I)/IND(I)
| 1
Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 10 at (1)
mv sternb_tmp.o sternb.o
rm sternb_tmp.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c sum.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c vnorm.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c ylm.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c dtylm.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c sumd.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c grhosphe.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c dradial.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c gen_change.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c rotat_back.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c rotate_back.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c gen_brav.f
interst.frc: REAL version extracted
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c interst_tmp.f
mv interst_tmp.o interst.o
rm interst_tmp.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c sphere.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c init.f
init.f:81:27:
81 | assign 2021 to iform1
| 1
Warning: Deleted feature: ASSIGN statement at (1)
init.f:264:17:
264 | READ(9,iform1) (CLM(I,L,JATOM),I=1,JRJ)
| 1
Warning: Deleted feature: ASSIGNED variable in FORMAT tag at (1)
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c onestep.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c rsurf.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c gauleg.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c critic.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c surf.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c integrho.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c follow.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c interp.f
gcc -c cputim.c
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c jacobi.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c ludcmp.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c spline.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c doit.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c dtdtylm.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c sumdd.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c hrhosphe.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c matprod.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c readcs.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c dipole.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c rho.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c cossin.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c intlib.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c davint.f
gcc -c d1mach.c
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c sortag.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c follown.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c SplineFit.f
SplineFit.f:749:30:
749 | IF (NROWM1) 120, 110, 10
| 1
Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1)
SplineFit.f:2055:58:
2055 | IF ( DPCHST(SLOPE(I-1),SLOPE(I)) ) 100, 300, 900
| 1
Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1)
SplineFit.f:2078:58:
2078 | IF ( DPCHST(DEXT, SLOPE(I-1)) ) 200, 900, 250
| 1
Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1)
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c CheckCSpline.f
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-0.3.9 -lopenblas -lpthread
make[1]: Leaving directory '/home/username/WIEN2k/SRC_aim'
if [ -f .real ]; then \
make clean; \
fi
make[1]: Entering directory '/home/username/WIEN2k/SRC_aim'
rm -f *.o _tmp_.* *.P .real .complex *~ *.mod
make[1]: Leaving directory '/home/username/WIEN2k/SRC_aim'
touch .complex
make TYPE='COMPLEX' TYPE_COMMENT='!_COMPLEX' ./aimc
make[1]: Entering directory '/home/username/WIEN2k/SRC_aim'
moduls.frc: COMPLEX version extracted
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c moduls_tmp.f
mv moduls_tmp.o moduls.o
rm moduls_tmp.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c charge.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c gbass.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c gener.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c aim.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c main1.f
outin.frc: COMPLEX version extracted
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c outin_tmp.f
mv outin_tmp.o outin.o
rm outin_tmp.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c radial.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c reduc.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c rsur.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c rotat.f
rotat.f:11:72:
11 | 20 DOTPRO=DOTPRO+VT(J)*ROTLOC(JC,J)
| 1
Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 20 at (1)
rotat.f:12:72:
12 | 10 VN(JC)=DOTPRO
| 1
Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 10 at (1)
rotat.f:14:72:
14 | 30 VT(J)= VN(J)
| 1
Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 30 at (1)
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c rotate.f
rotate.f:10:82:
10 | 20 DOTPRO=DOTPRO+VT(J)*IZ(J,Jc)
| 1
Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 20 at (1)
rotate.f:11:74:
11 | 10 VN(JC)=DOTPRO+TAU(JC)*A(JC)
| 1
Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 10 at (1)
rotate.f:13:74:
13 | 30 VT(J)= VN(J)
| 1
Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 30 at (1)
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c rotato.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c rotdef1.f
rotdef1.f:28:44:
28 | 26 X=X+IZ(J,1,I)*POS(J,INDEX)
| 1
Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 26 at (1)
rotdef1.f:33:47:
33 | 27 Y=Y+IZ(J,2,I)*POS(J,INDEX)
| 1
Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 27 at (1)
rotdef1.f:38:50:
38 | 28 Z=Z+IZ(J,3,I)*POS(J,INDEX)
| 1
Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 28 at (1)
sternb.frc: COMPLEX version extracted
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c sternb_tmp.f
sternb_tmp.f:60:72:
60 | 10 TAUP(I)=TAUP(I)/IND(I)
| 1
Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 10 at (1)
mv sternb_tmp.o sternb.o
rm sternb_tmp.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c sum.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c vnorm.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c ylm.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c dtylm.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c sumd.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c grhosphe.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c dradial.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c gen_change.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c rotat_back.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c rotate_back.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c gen_brav.f
interst.frc: COMPLEX version extracted
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c interst_tmp.f
mv interst_tmp.o interst.o
rm interst_tmp.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c sphere.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c init.f
init.f:81:27:
81 | assign 2021 to iform1
| 1
Warning: Deleted feature: ASSIGN statement at (1)
init.f:264:17:
264 | READ(9,iform1) (CLM(I,L,JATOM),I=1,JRJ)
| 1
Warning: Deleted feature: ASSIGNED variable in FORMAT tag at (1)
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c onestep.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c rsurf.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c gauleg.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c critic.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c surf.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c integrho.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c follow.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c interp.f
gcc -c cputim.c
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c jacobi.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c ludcmp.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c spline.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c doit.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c dtdtylm.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c sumdd.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c hrhosphe.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c matprod.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c readcs.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c dipole.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c rho.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c cossin.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c intlib.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c davint.f
gcc -c d1mach.c
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c sortag.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c follown.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c SplineFit.f
SplineFit.f:749:30:
749 | IF (NROWM1) 120, 110, 10
| 1
Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1)
SplineFit.f:2055:58:
2055 | IF ( DPCHST(SLOPE(I-1),SLOPE(I)) ) 100, 300, 900
| 1
Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1)
SplineFit.f:2078:58:
2078 | IF ( DPCHST(DEXT, SLOPE(I-1)) ) 200, 900, 250
| 1
Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1)
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -c CheckCSpline.f
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-0.3.9 -lopenblas -lpthread
make[1]: Leaving directory '/home/username/WIEN2k/SRC_aim'
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