[Wien] Problem in wien2k17 installation on remote server
Indranil mal
indranil.mal at gmail.com
Sat Sep 1 19:38:49 CEST 2018
***********************************************************************
* Specify compiler and linker options *
***********************************************************************
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
L Linker Flags: $(FOPT)
P Preprocessor flags '-DParallel'
R R_LIBS (LAPACK+BLAS): -Wl,--start-group
${MKLROOT}/lib/intel64/libmkl_gf_lp64.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
Using the above Configuration I got the attached compile time errors
Thanking you
Indranil
+91 9038059734
On Sat, Sep 1, 2018 at 10:53 PM Indranil mal <indranil.mal at gmail.com> wrote:
> Thank you for your reply. As I am new in LINUX operating system I could
> not follow you initially sorry for that. However I am using
>
> Ubuntu 18.04.1 LTS
> Memory 31.3 GiB
> processor Intel® Core™ i7-7700 CPU @ 3.60GHz × 8
> Graphics Intel® HD Graphics 630 (Kaby Lake GT2)
> GNOME 3.28.2
> OS type 64-bit
> Disk 200.6 GB
> Please inform me what are the information you need to analyze the errors.
> I will try to provide you.
>
> this time I have used all the recommended options for compiler and linker
>
>
> ***********************************************************************
> * Specify compiler and linker options *
> ***********************************************************************
>
>
> 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
> L Linker Flags: $(FOPT)
> P Preprocessor flags '-DParallel'
> R R_LIBS (LAPACK+BLAS): /opt/libopenblas /opt/liblapack -lpthread
> X LIBX options: -DLIBXC -I/opt/etsf/include
> LIBXC-LIBS: -L/opt/etsf/lib/ -lxcf03 -lxc
>
> I have got the attached error while compiling.
>
> Thanking you
> Indranil
>
>
>
>
>
>
> On Sat, Sep 1, 2018 at 4:28 PM Gavin Abo <gsabo at crimson.ua.edu> wrote:
>
>> 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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>
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