As I previously said, ilp64 is wrong, you should use lp64.
Also, with the given information, I doubt anybody can help you. What
BLAS and lapack libraries are you using as I don't see which ones you
are using in your R_LIBS? What are the compile.msg errors after your
BLAS and lapack settings are added to R_LIBS?
Regarding Compiler options, I would use "-ffree-form -O2
-ffree-line-length-none" (the ones seen as recommended).
Regarding Linker Flags, if you are using WIEN2k's lapack, I would leave
-L../SRC_lib and add -llapack_lapw to R_LIB like I did in [1]. If you
are using an operating system or your own lapack, then I would remove
-L../SRC_lib.
Regarding Preprocessor flags, looks fine, leave as is.
Regarding R_LIBS (LAPACK+BLAS), I would use "/opt/libopenblas
/opt/liblapack -lpthread" (the ones seen as recommended). However, I
would change "/opt/libopenblas" and "/opt/liblapack" depending on what
BLAS and lapack you are using, respectively. As I already mentioned, I
use WIEN2k's -llapack_lapw for the lapack. For BLAS, I use OpenBLAS. So
I replace "/opt/libopenblas" with "-L/home/username/OpenBLAS-0.2.20
-lopenblas" where my user name is ubuntu as you see at [1]. Thus at
[1], the R_LIBS settings are:
-L/home/ubuntu/OpenBLAS-0.2.20 -lopenblas -llapack_lapw -lpthread
Though, if you are using Intel mkl [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17339.html
], an operating system, or your own BLAS, you would have to adjust your
settings appropriately.
Regarding LIBX options and LIBXC-LIBS, looks fine as long as libxc is
installed in the directory /opt/etsf (I usually install it in the home
directory as seen in [1]).
[1]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17175.html
On 9/1/2018 9:45 AM, Indranil mal wrote:
I have used LG while configuring the system
Could you please tell me what would be the compiler and linker
settings for my system. I have used the following
Recommended options for system linuxgfortran are:
Compiler options: -ffree-form -O2 -ffree-line-length-none
Linker Flags: $(FOPT) -L../SRC_lib
Preprocessor flags: '-DParallel'
R_LIB (LAPACK+BLAS): /opt/libopenblas /opt/liblapack -lpthread
Current settings:
O Compiler options: -ffree-form -O2 -ffree-line-length-none
-fdefault-integer-8 -m64 -I${MKLROOT}/include
L Linker Flags: $(FOPT)
P Preprocessor flags '-DParallel'
R R_LIBS (LAPACK+BLAS): -Wl,--start-group
${MKLROOT}/lib/intel64/libmkl_gf_ilp64.a
${MKLROOT}/lib/intel64/libmkl_gnu_thread.a
${MKLROOT}/lib/intel64/libmkl_core.a -Wl,--end-group -lgomp -lpthread
-lm -ldl
X LIBX options: -DLIBXC -I/opt/etsf/include
LIBXC-LIBS: -L/opt/etsf/lib/ -lxcf03 -lxc
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