[Wien] WIEN2k 17.1 Intel 18

[Gavin Abo]

If you use a bash shell, try in .bashrc [ 
https://software.intel.com/en-us/forums/intel-fortran-compiler-for-linux-and-mac-os-x/topic/775542 
]:


source /opt/intel/compilers_and_libraries_2018/linux/bin/compilervars.sh 
intel64


If you use a csh shell, try in .cshrc:


source 
/opt/intel/compilers_and_libraries_2018/linux/bin/compilervars.csh intel64


The two scripts (ifortvars.sh and mklvarsem64t.sh) were needed for that 
very old ifort 11 version. The new ifort 18 versions, like 2018.0.128, 
should only need the one script (compilervars.sh).


Run siteconfig:


username at computername:~/Desktop$ cd $WIENROOT
username at computername:~/WIEN2k$ ./siteconfig

...
S   Specify a System
LI   Linux (Intel ifort compiler (12.0 or later)+mkl+intelmpi)) <- Use 
this for Intel 2018.0.128
....
O   Compiling Options (Compiler/Linker, Libraries)

For the "Current settings", the recommended options should be a good 
starting point.  So use them.

  Recommended options for system linuxifc are:
       Compiler options:        -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip 
-DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include
       Linker Flags:            $(FOPT) 
-L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread
       Preprocessor flags:      '-DParallel'
       R_LIB (LAPACK+BLAS):     -lmkl_lapack95_lp64 -lmkl_intel_lp64 
-lmkl_intel_thread -lmkl_core -openmp -lpthread

For Intel 2018.0.128, if you get a -openmp error when you compile, you 
likely have to change that to -qopenmp [ 
https://software.intel.com/en-us/articles/intel-fortran-compiler-180-for-linux-release-notes-for-intel-parallel-studio-xe-2018#qopenmp 
] in R_LIBS of the current settings.

Current settings:
   R   R_LIBS (LAPACK+BLAS):    -lmkl_lapack95_lp64 -lmkl_intel_lp64 
-lmkl_intel_thread -lmkl_core -openmp -lpthread
   X   LIBX options:            -DLIBXC -I/home/username/libxc/include
       LIBXC-LIBS:              -L/home/username/libxc/lib -lxcf03 -lxc

Before running siteconfig and (re)compiling, it is assumed that libxc 
was already installed [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15254.html 
].  If libxc 3.0.0 is used then you should be good.  If you use a newer 
libxc 4.x version, then you will need to apply the libxc.patch [ 
https://github.com/gsabo/WIEN2k-Patches/tree/master/17.1 ] or the fixed 
libxc.F file [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16924.html 
] first.

   S   Save and Quit <- Save the current compiler settings
...
R   Compile/Recompile
...
A   Compile all programs
..
Compile time errors (if any) were:
                                                              <- If all 
goes well, there should be no error messages here.

Check file   compile.msg   in the corresponding SRC_* directory for the
compilation log and more info on any compilation problem.

On 4/16/2018 5:17 PM, delamora wrote:
>
> I am trying to install WIEN2k 17.1 and it requires recent intel 
> compiler, I have the intel 2018.0.128
>
> In the usersguide it says (page 221);
>
> ----------------------
>
> Add some thing like:
>                source /opt/intel/11.0/074/bin/ifortvars.csh intel64
>                source 
> /opt/intel/11.0/074/mkl/tools/environment/mklvarsem64t.csh
> to your .cshrc file (or similar statements for .bashrc).
> -----------------------
>
> I found, for the first;
>
> ifortvars.csh
>
> but for
>
> mklvarsem64t.csh
>
> I found
>
> mklvars.csh
> instead.
>
> In the "siteconfig", in the compiler options it shows, at the beginning;
>              L   Linker Flags:            $(FOPT) 
> -L/opt/intel/Compiler/11.1/072/mkl/lib/em64t -pthread
> I search in mkl/lib and I do not see "em64t", what I see is;
>              ia32
>              intel64
>
> So, what options should I use for the newer Intel package?
>
> Saludos
>
> Pablo
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