Dear Wien2k users and developers,
I have been trying to install the 14.1 version of the code on the
machines that I use, but have struggled when using gfortran+gcc while
installation on ifort+mkl combination works beautifully.
More specifically, I am installing sequentially on Ubuntu 14.04 machines
with standard lapack and blas, gfortran and gcc (I have tried both
versions 4.8 and 4.9 unsuccessfully). I have chosen the siteconfig_lapw
settings as follows:
OPTIONS:
current:FOPT:-ffree-form -O2 -ffree-line-length-none
current:FPOPT:$(FOPT)
current:FFTW_OPT:
current:FFTW_LIBS:
current:LDFLAGS:$(FOPT) -L/usr/lib/libblas -L/usr/lib/lapack
current:DPARALLEL:'-DParallel'
current:R_LIBS:-llapack -lblas
current:RP_LIBS:-lmkl_scalapack -lmkl_blacs_lp64 -L/opt/local/fftw/lib/
-lfftw_mpi -lfftw $(R_LIBS)
current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
current:MKL_TARGET_ARCH:
SYSTEM:
linuxgfortran
COMPILER:
gfortran
COMPILERC:
gcc
The very odd thing is that using exactly the same setup for WIEN2K
version 13.1 allows compilation without any problems. For version 14.01
however, I get the following problems:
SRC_lapw0:
pwxad5.f:22.9:
IF(GGA_SWITCH .EQ. .true.) THEN
1
Error: Logicals at (1) must be compared with .eqv. instead of .eq.
make[1]: *** [pwxad5.o] Error 1
SRC_Tmaker:
rm -f Tmaker.o
clean
gfortran -c -ffree-form -O2 -ffree-line-length-none Tmaker.f
Tmaker.f:485.19:
1007 FORMAT(20X,F,F,F)
1
Error: Nonnegative width required in format string at (1)
Tmaker.f:493.19:
1025 FORMAT(24X,F,F,F)
1
Error: Nonnegative width required in format string at (1)
Tmaker.f:55.21:
READ(10,1025) alpha,beta,gamma
1
Error: FORMAT label 1025 at (1) not defined
Tmaker.f:55.21:
READ(10,1025) alpha,beta,gamma
1
Error: FORMAT label 1025 at (1) not defined
Tmaker.f:249.21:
READ(10,1007) xp,yp,zp
1
Error: FORMAT label 1007 at (1) not defined
Tmaker.f:1313.20:
if(Eqrv(sp,s6(1,k),ndim,.0001)) then
1
Warning: Type mismatch in argument 'a' at (1); passed REAL(8) to REAL(4)
Tmaker.f:249.21:
READ(10,1007) xp,yp,zp
1
Error: FORMAT label 1007 at (1) not defined
make: *** [Tmaker.o] Error 1
Looking into the files with .EQ., it seems that not much has changed
between 13.1 and 14.1. I know it is possible to simply replace EQ with
EQV, but I am surprised that with the same system setup and compiler, it
is a problem for one system and not another. Any ideas why?
Many thanks for your help,
Priyanka Seth
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
